SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 8 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-dddb3ed7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-dddb3ed7/inputs/seq.fa: 1 curr_seq: _CACACUUUCUGCCCGCCUUCUCCCUCCGUUCCCCUCCCCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACACUUUCUGCCCGCCUUCUCCCUCCGUUCCCCUCCCCG 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((.....))............................._ nucl1: 3, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 2, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 10 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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/Viral_RNA_Psedoknot-dddb3ed7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-dddb3ed7/inputs/seq.fa: 1 curr_seq: _CACACUUUCUGCCCGCCUUCUCCCUCCGUUCCCCUCCCCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACACUUUCUGCCCGCCUUCUCCCUCCGUUCCCCUCCCCG 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((.....))............................._ nucl1: 3, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 2, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 10 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.964 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-dddb3ed7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-dddb3ed7/inputs/seq.fa: 1 curr_seq: _CACACUUUCUGCCCGCCUUCUCCCUCCGUUCCCCUCCCCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACACUUUCUGCCCGCCUUCUCCCUCCGUUCCCCUCCCCG 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((.....))............................._ nucl1: 3, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 2, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 10 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.029 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-dddb3ed7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-dddb3ed7/inputs/seq.fa: 1 curr_seq: _CACACUUUCUGCCCGCCUUCUCCCUCCGUUCCCCUCCCCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACACUUUCUGCCCGCCUUCUCCCUCCGUUCCCCUCCCCG 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((.....))............................._ nucl1: 3, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 2, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 10 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.093 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-dddb3ed7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-dddb3ed7/inputs/seq.fa: 1 curr_seq: _CACACUUUCUGCCCGCCUUCUCCCUCCGUUCCCCUCCCCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACACUUUCUGCCCGCCUUCUCCCUCCGUUCCCCUCCCCG 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((.....))............................._ nucl1: 3, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 2, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 10 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.157 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-dddb3ed7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-dddb3ed7/inputs/seq.fa: 1 curr_seq: _CACACUUUCUGCCCGCCUUCUCCCUCCGUUCCCCUCCCCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACACUUUCUGCCCGCCUUCUCCCUCCGUUCCCCUCCCCG 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((.....))............................._ nucl1: 3, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 2, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 10 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.221 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-dddb3ed7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-dddb3ed7/inputs/seq.fa: 1 curr_seq: _CACACUUUCUGCCCGCCUUCUCCCUCCGUUCCCCUCCCCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACACUUUCUGCCCGCCUUCUCCCUCCGUUCCCCUCCCCG 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((.....))............................._ nucl1: 3, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 2, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 10 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.286 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-dddb3ed7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-dddb3ed7/inputs/seq.fa: 1 curr_seq: _CACACUUUCUGCCCGCCUUCUCCCUCCGUUCCCCUCCCCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACACUUUCUGCCCGCCUUCUCCCUCCGUUCCCCUCCCCG 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((.....))............................._ nucl1: 3, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 2, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 10 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -110.796950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.796950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.940026 (E_RNA) where: Base-Base interactions energy: -2.894 where: short stacking energy: -2.894 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 48.143 (S_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: 0.964286 Total energy: -110.796950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.796950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.940026 (E_RNA) where: Base-Base interactions energy: -2.894 where: short stacking energy: -2.894 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 48.143 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -110.796950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.796950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.940026 (E_RNA) where: Base-Base interactions energy: -2.894 where: short stacking energy: -2.894 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 48.143 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -110.796950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.796950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.940026 (E_RNA) where: Base-Base interactions energy: -2.894 where: short stacking energy: -2.894 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 48.143 (S_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: 1.157143 Total energy: -110.796950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.796950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.940026 (E_RNA) where: Base-Base interactions energy: -2.894 where: short stacking energy: -2.894 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 48.143 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -110.796950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.796950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.940026 (E_RNA) where: Base-Base interactions energy: -2.894 where: short stacking energy: -2.894 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 48.143 (S_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: 1.285714 Total energy: -110.796950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.796950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.940026 (E_RNA) where: Base-Base interactions energy: -2.894 where: short stacking energy: -2.894 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 48.143 (S_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: 1.350000 Total energy: -110.796950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.796950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.940026 (E_RNA) where: Base-Base interactions energy: -2.894 where: short stacking energy: -2.894 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 48.143 (S_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: -174.751648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.751648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.349152 (E_RNA) where: Base-Base interactions energy: -69.435 where: short stacking energy: -69.435 Base-Backbone interact. energy: -0.002 local terms energy: -118.912203 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -10.487 Dist. restrs. and SS energy: 13.598 (S_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: 0.964286 Total energy: -155.972910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.972910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.010812 (E_RNA) where: Base-Base interactions energy: -72.860 where: short stacking energy: -69.599 Base-Backbone interact. energy: -0.207 local terms energy: -104.942879 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -15.689 Dist. restrs. and SS energy: 22.038 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -130.065338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.065338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.848280 (E_RNA) where: Base-Base interactions energy: -48.824 where: short stacking energy: -47.223 Base-Backbone interact. energy: -0.006 local terms energy: -111.017719 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -8.228 Dist. restrs. and SS energy: 29.783 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -138.393233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.393233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.783802 (E_RNA) where: Base-Base interactions energy: -59.498 where: short stacking energy: -47.799 Base-Backbone interact. energy: 0.727 local terms energy: -95.013346 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -8.814 Dist. restrs. and SS energy: 15.391 (S_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: 1.157143 Total energy: -117.126083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.126083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.462953 (E_RNA) where: Base-Base interactions energy: -46.046 where: short stacking energy: -42.556 Base-Backbone interact. energy: 1.996 local terms energy: -92.413050 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -5.563 Dist. restrs. and SS energy: 19.337 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -127.418807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.418807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.472870 (E_RNA) where: Base-Base interactions energy: -51.044 where: short stacking energy: -51.044 Base-Backbone interact. energy: -0.001 local terms energy: -98.427836 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -10.521 Dist. restrs. and SS energy: 22.054 (S_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: 1.285714 Total energy: -110.004756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.004756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.147832 (E_RNA) where: Base-Base interactions energy: -3.081 where: short stacking energy: -3.081 Base-Backbone interact. energy: -0.000 local terms energy: -155.067157 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 48.143 (S_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: 1.350000 Total energy: -110.004639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.004639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.147715 (E_RNA) where: Base-Base interactions energy: -3.081 where: short stacking energy: -3.081 Base-Backbone interact. energy: -0.000 local terms energy: -155.067157 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 48.143 (S_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: -205.049461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.049461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.081463 (E_RNA) where: Base-Base interactions energy: -92.370 where: short stacking energy: -67.884 Base-Backbone interact. energy: -0.143 local terms energy: -112.568336 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -14.263 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.964286 Total energy: -207.053644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.053644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.260178 (E_RNA) where: Base-Base interactions energy: -88.810 where: short stacking energy: -76.123 Base-Backbone interact. energy: 1.026 local terms energy: -120.476076 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -21.818 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.028571 Total energy: -162.240701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.240701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.514010 (E_RNA) where: Base-Base interactions energy: -67.331 where: short stacking energy: -60.053 Base-Backbone interact. energy: -0.257 local terms energy: -96.926331 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -9.885 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.092857 Total energy: -153.799453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.799453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.854841 (E_RNA) where: Base-Base interactions energy: -59.591 where: short stacking energy: -54.322 Base-Backbone interact. energy: -0.528 local terms energy: -107.735728 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -6.190 Dist. restrs. and SS energy: 14.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.157143 Total energy: -154.836921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.836921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.738734 (E_RNA) where: Base-Base interactions energy: -52.301 where: short stacking energy: -52.301 Base-Backbone interact. energy: -0.093 local terms energy: -109.344072 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: 6.902 (S_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: 1.221429 Total energy: -160.037140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.037140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.424736 (E_RNA) where: Base-Base interactions energy: -62.489 where: short stacking energy: -53.247 Base-Backbone interact. energy: 0.504 local terms energy: -101.438913 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -11.367 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -141.198075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.198075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.115231 (E_RNA) where: Base-Base interactions energy: -57.319 where: short stacking energy: -50.531 Base-Backbone interact. energy: -0.124 local terms energy: -91.672359 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -9.692 Dist. restrs. and SS energy: 7.917 (S_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: 1.350000 Total energy: -96.348491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.348491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.152584 (E_RNA) where: Base-Base interactions energy: -31.379 where: short stacking energy: -29.235 Base-Backbone interact. energy: 0.325 local terms energy: -79.098440 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -0.946 Dist. restrs. and SS energy: 13.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -233.477905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.477905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.511960 (E_RNA) where: Base-Base interactions energy: -108.530 where: short stacking energy: -88.291 Base-Backbone interact. energy: -0.133 local terms energy: -124.848831 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -21.391 Dist. restrs. and SS energy: 0.034 (S_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: 0.964286 Total energy: -218.949743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.949743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.428153 (E_RNA) where: Base-Base interactions energy: -107.687 where: short stacking energy: -89.716 Base-Backbone interact. energy: -0.125 local terms energy: -111.615917 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -19.101 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -166.179929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.179929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.114227 (E_RNA) where: Base-Base interactions energy: -71.830 where: short stacking energy: -43.314 Base-Backbone interact. energy: -0.632 local terms energy: -95.653044 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -4.277 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -175.360891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.360891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.985029 (E_RNA) where: Base-Base interactions energy: -78.749 where: short stacking energy: -68.118 Base-Backbone interact. energy: -0.193 local terms energy: -99.043955 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -10.263 Dist. restrs. and SS energy: 2.624 (S_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: 1.157143 Total energy: -149.189560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.189560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.975998 (E_RNA) where: Base-Base interactions energy: -66.460 where: short stacking energy: -49.083 Base-Backbone interact. energy: -0.776 local terms energy: -83.740244 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -1.102 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.221429 Total energy: -117.769500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.769500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.264561 (E_RNA) where: Base-Base interactions energy: -39.571 where: short stacking energy: -39.464 Base-Backbone interact. energy: -0.354 local terms energy: -80.339485 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: 6.268 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -105.642717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.642717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.233243 (E_RNA) where: Base-Base interactions energy: -41.652 where: short stacking energy: -27.031 Base-Backbone interact. energy: 1.518 local terms energy: -66.099275 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -10.554 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -2.883 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -113.478402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.478402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.817145 (E_RNA) where: Base-Base interactions energy: -41.051 where: short stacking energy: -37.492 Base-Backbone interact. energy: -0.212 local terms energy: -78.554207 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: 2.012 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -231.715244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.715244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.776692 (E_RNA) where: Base-Base interactions energy: -107.962 where: short stacking energy: -90.662 Base-Backbone interact. energy: -0.200 local terms energy: -123.613854 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -21.442 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.964286 Total energy: -248.203571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.203571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.254411 (E_RNA) where: Base-Base interactions energy: -122.576 where: short stacking energy: -99.980 Base-Backbone interact. energy: 0.750 local terms energy: -126.427758 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -22.515 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -207.011350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.011350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.041769 (E_RNA) where: Base-Base interactions energy: -103.575 where: short stacking energy: -62.479 Base-Backbone interact. energy: -0.318 local terms energy: -104.149096 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -11.134 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -176.321379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.321379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.114232 (E_RNA) where: Base-Base interactions energy: -64.009 where: short stacking energy: -53.221 Base-Backbone interact. energy: 0.414 local terms energy: -115.519522 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -10.943 Dist. restrs. and SS energy: 2.793 (S_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: 5 Temperature: 1.157143 Total energy: -160.185407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.185407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.520424 (E_RNA) where: Base-Base interactions energy: -61.226 where: short stacking energy: -44.003 Base-Backbone interact. energy: -0.443 local terms energy: -98.851428 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -6.850 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -137.094717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.094717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.601137 (E_RNA) where: Base-Base interactions energy: -53.558 where: short stacking energy: -38.448 Base-Backbone interact. energy: -0.221 local terms energy: -85.821846 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -114.695225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.695225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.380039 (E_RNA) where: Base-Base interactions energy: -44.066 where: short stacking energy: -41.750 Base-Backbone interact. energy: 1.094 local terms energy: -78.408666 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -9.995 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -103.508784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.508784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.039222 (E_RNA) where: Base-Base interactions energy: -30.029 where: short stacking energy: -27.207 Base-Backbone interact. energy: 1.411 local terms energy: -80.421344 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: 0.899 Dist. restrs. and SS energy: 5.530 (S_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: 6 Temperature: 0.900000 Total energy: -243.162372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.162372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.207897 (E_RNA) where: Base-Base interactions energy: -118.760 where: short stacking energy: -92.388 Base-Backbone interact. energy: -0.325 local terms energy: -124.122072 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -22.406 Dist. restrs. and SS energy: 0.046 (S_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: 0.964286 Total energy: -192.651266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.651266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.077183 (E_RNA) where: Base-Base interactions energy: -77.836 where: short stacking energy: -65.361 Base-Backbone interact. energy: 0.553 local terms energy: -116.794832 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -13.401 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -191.740296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.740296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.955485 (E_RNA) where: Base-Base interactions energy: -93.622 where: short stacking energy: -64.349 Base-Backbone interact. energy: -0.421 local terms energy: -97.913313 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -5.602 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -171.421945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.421945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.421945 (E_RNA) where: Base-Base interactions energy: -67.365 where: short stacking energy: -48.643 Base-Backbone interact. energy: -0.298 local terms energy: -103.759132 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -9.131 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: 5 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -160.810015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.810015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.822382 (E_RNA) where: Base-Base interactions energy: -68.175 where: short stacking energy: -56.187 Base-Backbone interact. energy: 0.785 local terms energy: -95.432095 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -7.390 Dist. restrs. and SS energy: 2.012 (S_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: 6 Temperature: 1.221429 Total energy: -148.272720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.272720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.922434 (E_RNA) where: Base-Base interactions energy: -64.062 where: short stacking energy: -54.486 Base-Backbone interact. energy: -0.342 local terms energy: -90.518371 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -7.767 Dist. restrs. and SS energy: 6.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -133.561120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.561120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.402194 (E_RNA) where: Base-Base interactions energy: -42.841 where: short stacking energy: -41.796 Base-Backbone interact. energy: -0.455 local terms energy: -92.106269 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -7.297 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -86.797588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.797588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.769000 (E_RNA) where: Base-Base interactions energy: -22.000 where: short stacking energy: -17.135 Base-Backbone interact. energy: -0.529 local terms energy: -67.239886 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: 11.770 Dist. restrs. and SS energy: 2.971 (S_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: 7 Temperature: 0.900000 Total energy: -234.991651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.991651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.360719 (E_RNA) where: Base-Base interactions energy: -111.621 where: short stacking energy: -91.762 Base-Backbone interact. energy: -0.367 local terms energy: -123.373081 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.964286 Total energy: -200.796880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.796880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.372949 (E_RNA) where: Base-Base interactions energy: -89.987 where: short stacking energy: -72.480 Base-Backbone interact. energy: -0.190 local terms energy: -111.195641 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 0.576 (S_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: 1.028571 Total energy: -205.720070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.720070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.904214 (E_RNA) where: Base-Base interactions energy: -93.557 where: short stacking energy: -70.992 Base-Backbone interact. energy: -0.052 local terms energy: -112.295528 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -208.460119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.460119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.537853 (E_RNA) where: Base-Base interactions energy: -94.736 where: short stacking energy: -88.161 Base-Backbone interact. energy: -0.239 local terms energy: -115.563092 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -177.610831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.610831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.956170 (E_RNA) where: Base-Base interactions energy: -79.929 where: short stacking energy: -60.773 Base-Backbone interact. energy: -0.074 local terms energy: -98.953717 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -12.350 Dist. restrs. and SS energy: 1.345 (S_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: 7 Temperature: 1.221429 Total energy: -158.652698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.652698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.166540 (E_RNA) where: Base-Base interactions energy: -78.627 where: short stacking energy: -48.953 Base-Backbone interact. energy: -1.005 local terms energy: -81.534636 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: 1.108 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.285714 Total energy: -115.844679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.844679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.734487 (E_RNA) where: Base-Base interactions energy: -38.437 where: short stacking energy: -35.748 Base-Backbone interact. energy: -0.149 local terms energy: -85.148427 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -3.331 Dist. restrs. and SS energy: 7.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -93.492882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.492882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.377197 (E_RNA) where: Base-Base interactions energy: -39.905 where: short stacking energy: -25.910 Base-Backbone interact. energy: 0.621 local terms energy: -59.092752 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: 9.916 Dist. restrs. and SS energy: 4.884 (S_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: 8 Temperature: 0.900000 Total energy: -213.650769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.650769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.935296 (E_RNA) where: Base-Base interactions energy: -93.137 where: short stacking energy: -72.963 Base-Backbone interact. energy: -0.453 local terms energy: -120.345698 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.964286 Total energy: -218.952383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.952383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.989153 (E_RNA) where: Base-Base interactions energy: -111.337 where: short stacking energy: -86.196 Base-Backbone interact. energy: -0.379 local terms energy: -107.273681 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -17.430 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -212.027805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.027805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.032535 (E_RNA) where: Base-Base interactions energy: -100.330 where: short stacking energy: -78.182 Base-Backbone interact. energy: 0.366 local terms energy: -112.068523 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -180.277068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.277068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.638506 (E_RNA) where: Base-Base interactions energy: -64.872 where: short stacking energy: -57.777 Base-Backbone interact. energy: 1.961 local terms energy: -118.727831 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 1.361 (S_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: 8 Temperature: 1.157143 Total energy: -150.335448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.335448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.033971 (E_RNA) where: Base-Base interactions energy: -55.581 where: short stacking energy: -36.312 Base-Backbone interact. energy: -0.270 local terms energy: -95.182849 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: 0.198 Dist. restrs. and SS energy: 0.699 (S_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: 8 Temperature: 1.221429 Total energy: -123.916898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.916898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.347894 (E_RNA) where: Base-Base interactions energy: -46.122 where: short stacking energy: -41.879 Base-Backbone interact. energy: -0.364 local terms energy: -80.861970 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -3.269 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -108.962958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.962958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.491375 (E_RNA) where: Base-Base interactions energy: -31.294 where: short stacking energy: -30.263 Base-Backbone interact. energy: 1.792 local terms energy: -85.988953 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: 2.498 Dist. restrs. and SS energy: 6.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -105.627243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.627243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.527428 (E_RNA) where: Base-Base interactions energy: -23.391 where: short stacking energy: -17.304 Base-Backbone interact. energy: -1.357 local terms energy: -83.779029 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -2.890 Dist. restrs. and SS energy: 2.900 (S_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: 9 Temperature: 0.900000 Total energy: -220.959224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.959224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.215506 (E_RNA) where: Base-Base interactions energy: -99.219 where: short stacking energy: -78.721 Base-Backbone interact. energy: -0.245 local terms energy: -121.750895 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -17.164 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.964286 Total energy: -229.254663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.254663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.254663 (E_RNA) where: Base-Base interactions energy: -105.104 where: short stacking energy: -81.016 Base-Backbone interact. energy: 1.248 local terms energy: -125.397787 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -22.728 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: 1 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -214.497497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.497497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.721963 (E_RNA) where: Base-Base interactions energy: -104.353 where: short stacking energy: -78.743 Base-Backbone interact. energy: -0.156 local terms energy: -110.212814 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -14.468 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -177.483972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.483972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.417753 (E_RNA) where: Base-Base interactions energy: -61.266 where: short stacking energy: -51.369 Base-Backbone interact. energy: -0.994 local terms energy: -116.157387 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -15.482 Dist. restrs. and SS energy: 0.934 (S_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: 1.157143 Total energy: -144.581059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.581059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.892150 (E_RNA) where: Base-Base interactions energy: -54.318 where: short stacking energy: -43.710 Base-Backbone interact. energy: -0.840 local terms energy: -95.734726 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -8.346 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -126.780198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.780198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.318282 (E_RNA) where: Base-Base interactions energy: -55.058 where: short stacking energy: -37.873 Base-Backbone interact. energy: -0.195 local terms energy: -76.065168 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -2.228 Dist. restrs. and SS energy: 4.538 (S_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: 9 Temperature: 1.285714 Total energy: -119.939369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.939369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.076990 (E_RNA) where: Base-Base interactions energy: -47.176 where: short stacking energy: -39.170 Base-Backbone interact. energy: 0.187 local terms energy: -77.088264 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -1.453 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -120.518576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.518576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.803389 (E_RNA) where: Base-Base interactions energy: -42.176 where: short stacking energy: -25.061 Base-Backbone interact. energy: 0.047 local terms energy: -80.674871 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -1.358 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -245.846301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.846301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.873621 (E_RNA) where: Base-Base interactions energy: -123.958 where: short stacking energy: -99.761 Base-Backbone interact. energy: -0.203 local terms energy: -121.712619 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -237.630103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.630103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.806295 (E_RNA) where: Base-Base interactions energy: -128.981 where: short stacking energy: -90.980 Base-Backbone interact. energy: -0.097 local terms energy: -110.727946 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -21.366 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -194.462021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.462021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.503353 (E_RNA) where: Base-Base interactions energy: -100.836 where: short stacking energy: -73.504 Base-Backbone interact. energy: -0.199 local terms energy: -93.468406 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -162.348542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.348542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.743556 (E_RNA) where: Base-Base interactions energy: -73.069 where: short stacking energy: -54.152 Base-Backbone interact. energy: -1.143 local terms energy: -88.532027 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -9.624 Dist. restrs. and SS energy: 0.395 (S_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: 1.157143 Total energy: -155.759808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.759808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.457635 (E_RNA) where: Base-Base interactions energy: -63.304 where: short stacking energy: -44.290 Base-Backbone interact. energy: -0.692 local terms energy: -92.462040 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -131.100310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.100310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.645813 (E_RNA) where: Base-Base interactions energy: -42.034 where: short stacking energy: -31.243 Base-Backbone interact. energy: -0.414 local terms energy: -92.197342 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: 1.623 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -96.439434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.439434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.296647 (E_RNA) where: Base-Base interactions energy: -35.262 where: short stacking energy: -30.204 Base-Backbone interact. energy: -0.328 local terms energy: -63.707024 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: 6.082 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -123.692774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.692774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.434819 (E_RNA) where: Base-Base interactions energy: -52.197 where: short stacking energy: -30.298 Base-Backbone interact. energy: -0.537 local terms energy: -74.701564 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -4.202 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -253.433189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.433189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.433189 (E_RNA) where: Base-Base interactions energy: -122.572 where: short stacking energy: -96.587 Base-Backbone interact. energy: -0.107 local terms energy: -130.753861 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -24.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -229.051927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.051927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.158513 (E_RNA) where: Base-Base interactions energy: -123.439 where: short stacking energy: -83.892 Base-Backbone interact. energy: 0.731 local terms energy: -107.449883 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 1.107 (S_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: 11 Temperature: 1.028571 Total energy: -168.787412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.787412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.787412 (E_RNA) where: Base-Base interactions energy: -76.352 where: short stacking energy: -50.312 Base-Backbone interact. energy: -0.265 local terms energy: -92.170874 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -3.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -177.111048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.111048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.543904 (E_RNA) where: Base-Base interactions energy: -77.591 where: short stacking energy: -59.584 Base-Backbone interact. energy: -0.192 local terms energy: -99.761222 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -5.365 Dist. restrs. and SS energy: 0.433 (S_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: 1.157143 Total energy: -142.589968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.589968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.736026 (E_RNA) where: Base-Base interactions energy: -55.156 where: short stacking energy: -44.800 Base-Backbone interact. energy: -0.276 local terms energy: -88.304051 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: 0.400 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -147.198582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.198582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.107393 (E_RNA) where: Base-Base interactions energy: -56.985 where: short stacking energy: -46.850 Base-Backbone interact. energy: 2.046 local terms energy: -93.168132 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -7.763 Dist. restrs. and SS energy: 0.909 (S_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: 11 Temperature: 1.285714 Total energy: -107.818343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.818343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.694765 (E_RNA) where: Base-Base interactions energy: -44.685 where: short stacking energy: -42.824 Base-Backbone interact. energy: -0.876 local terms energy: -73.133236 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: 3.537 Dist. restrs. and SS energy: 10.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -125.182700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.182700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.722782 (E_RNA) where: Base-Base interactions energy: -52.413 where: short stacking energy: -39.722 Base-Backbone interact. energy: 0.794 local terms energy: -76.103956 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: 2.343 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -230.652786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.652786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.652786 (E_RNA) where: Base-Base interactions energy: -115.574 where: short stacking energy: -89.957 Base-Backbone interact. energy: -0.031 local terms energy: -115.047375 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -25.673 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: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -221.585892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.585892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.663534 (E_RNA) where: Base-Base interactions energy: -112.340 where: short stacking energy: -73.490 Base-Backbone interact. energy: 0.954 local terms energy: -111.278024 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -201.778914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.778914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.778914 (E_RNA) where: Base-Base interactions energy: -93.701 where: short stacking energy: -67.257 Base-Backbone interact. energy: -0.496 local terms energy: -107.582126 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -12.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.092857 Total energy: -171.409367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.409367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.515662 (E_RNA) where: Base-Base interactions energy: -68.703 where: short stacking energy: -54.381 Base-Backbone interact. energy: 0.881 local terms energy: -104.693296 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -10.624 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -135.887306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.887306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.042544 (E_RNA) where: Base-Base interactions energy: -55.786 where: short stacking energy: -35.149 Base-Backbone interact. energy: 1.310 local terms energy: -82.566382 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -2.131 Dist. restrs. and SS energy: 1.155 (S_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: 12 Temperature: 1.221429 Total energy: -133.289926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.289926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.896587 (E_RNA) where: Base-Base interactions energy: -51.681 where: short stacking energy: -34.698 Base-Backbone interact. energy: -0.568 local terms energy: -82.647023 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -3.125 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -103.585669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.585669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.070940 (E_RNA) where: Base-Base interactions energy: -29.875 where: short stacking energy: -24.050 Base-Backbone interact. energy: -0.232 local terms energy: -74.963641 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: 7.183 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -105.562627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.562627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.990461 (E_RNA) where: Base-Base interactions energy: -43.122 where: short stacking energy: -28.168 Base-Backbone interact. energy: -0.609 local terms energy: -68.259213 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: 1.614 Dist. restrs. and SS energy: 6.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -237.878591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.878591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.940553 (E_RNA) where: Base-Base interactions energy: -118.839 where: short stacking energy: -88.750 Base-Backbone interact. energy: -0.073 local terms energy: -119.027797 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -15.143 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -220.428681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.428681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.428681 (E_RNA) where: Base-Base interactions energy: -102.946 where: short stacking energy: -77.327 Base-Backbone interact. energy: -0.210 local terms energy: -117.273094 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -15.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -208.661206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.661206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.197020 (E_RNA) where: Base-Base interactions energy: -105.043 where: short stacking energy: -66.350 Base-Backbone interact. energy: -0.448 local terms energy: -105.706836 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -14.227 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -174.412598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.412598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.682187 (E_RNA) where: Base-Base interactions energy: -83.101 where: short stacking energy: -60.811 Base-Backbone interact. energy: 0.589 local terms energy: -94.170019 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -11.229 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -158.786050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.786050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.786050 (E_RNA) where: Base-Base interactions energy: -68.876 where: short stacking energy: -45.288 Base-Backbone interact. energy: -0.643 local terms energy: -89.267177 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -155.268575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.268575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.886619 (E_RNA) where: Base-Base interactions energy: -67.133 where: short stacking energy: -48.611 Base-Backbone interact. energy: 1.348 local terms energy: -92.101586 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -2.060 Dist. restrs. and SS energy: 2.618 (S_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: 13 Temperature: 1.285714 Total energy: -143.373128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.373128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.881899 (E_RNA) where: Base-Base interactions energy: -56.304 where: short stacking energy: -43.001 Base-Backbone interact. energy: -0.226 local terms energy: -87.351165 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -2.646 Dist. restrs. and SS energy: 0.509 (S_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: 13 Temperature: 1.350000 Total energy: -105.625536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.625536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.408302 (E_RNA) where: Base-Base interactions energy: -28.874 where: short stacking energy: -24.919 Base-Backbone interact. energy: -0.439 local terms energy: -83.095279 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: 0.542 Dist. restrs. and SS energy: 6.783 (S_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: 14 Temperature: 0.900000 Total energy: -260.737100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.737100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.737100 (E_RNA) where: Base-Base interactions energy: -127.342 where: short stacking energy: -102.817 Base-Backbone interact. energy: -0.113 local terms energy: -133.281194 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -216.609293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.609293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.609293 (E_RNA) where: Base-Base interactions energy: -98.776 where: short stacking energy: -71.526 Base-Backbone interact. energy: -0.192 local terms energy: -117.641332 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -211.400239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.400239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.400239 (E_RNA) where: Base-Base interactions energy: -113.414 where: short stacking energy: -77.877 Base-Backbone interact. energy: 3.763 local terms energy: -101.748611 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -182.380528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.380528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.330171 (E_RNA) where: Base-Base interactions energy: -85.863 where: short stacking energy: -52.040 Base-Backbone interact. energy: -0.249 local terms energy: -97.218659 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -6.941 Dist. restrs. and SS energy: 0.950 (S_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: 14 Temperature: 1.157143 Total energy: -133.908493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.908493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.048248 (E_RNA) where: Base-Base interactions energy: -56.458 where: short stacking energy: -38.539 Base-Backbone interact. energy: 1.317 local terms energy: -78.907523 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -3.445 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.221429 Total energy: -160.039045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.039045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.039045 (E_RNA) where: Base-Base interactions energy: -68.934 where: short stacking energy: -42.894 Base-Backbone interact. energy: -0.657 local terms energy: -90.448406 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -3.716 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: 7 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -119.847724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.847724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.968874 (E_RNA) where: Base-Base interactions energy: -38.255 where: short stacking energy: -26.500 Base-Backbone interact. energy: -0.485 local terms energy: -81.228824 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: 1.586 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -111.156873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.156873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.593374 (E_RNA) where: Base-Base interactions energy: -39.813 where: short stacking energy: -25.336 Base-Backbone interact. energy: -0.729 local terms energy: -75.051028 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -1.636 Dist. restrs. and SS energy: 4.437 (S_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: 15 Temperature: 0.900000 Total energy: -268.544201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.544201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.604846 (E_RNA) where: Base-Base interactions energy: -133.987 where: short stacking energy: -109.988 Base-Backbone interact. energy: 0.601 local terms energy: -135.218378 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -231.899135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.899135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.917483 (E_RNA) where: Base-Base interactions energy: -117.575 where: short stacking energy: -88.834 Base-Backbone interact. energy: 0.292 local terms energy: -114.634344 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 0.018 (S_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: 1.028571 Total energy: -208.386746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.386746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.402216 (E_RNA) where: Base-Base interactions energy: -95.031 where: short stacking energy: -70.259 Base-Backbone interact. energy: -0.122 local terms energy: -113.248871 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -16.191 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -206.912859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.912859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.428876 (E_RNA) where: Base-Base interactions energy: -101.061 where: short stacking energy: -56.346 Base-Backbone interact. energy: 0.100 local terms energy: -108.467350 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -15.191 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -156.056985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.056985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.796052 (E_RNA) where: Base-Base interactions energy: -59.657 where: short stacking energy: -34.120 Base-Backbone interact. energy: 2.885 local terms energy: -100.023785 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -154.442310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.442310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.470558 (E_RNA) where: Base-Base interactions energy: -59.246 where: short stacking energy: -26.177 Base-Backbone interact. energy: 0.301 local terms energy: -95.525751 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: 0.574 Dist. restrs. and SS energy: 0.028 (S_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: 15 Temperature: 1.285714 Total energy: -134.463055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.463055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.110177 (E_RNA) where: Base-Base interactions energy: -50.103 where: short stacking energy: -39.519 Base-Backbone interact. energy: -0.614 local terms energy: -84.393275 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -3.492 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -90.893355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.893355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.785043 (E_RNA) where: Base-Base interactions energy: -33.853 where: short stacking energy: -23.866 Base-Backbone interact. energy: 1.677 local terms energy: -61.608210 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: 5.462 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -270.926291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.926291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.960697 (E_RNA) where: Base-Base interactions energy: -137.526 where: short stacking energy: -112.641 Base-Backbone interact. energy: -0.017 local terms energy: -133.417634 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.964286 Total energy: -239.992313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.992313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.992313 (E_RNA) where: Base-Base interactions energy: -128.738 where: short stacking energy: -99.613 Base-Backbone interact. energy: -0.546 local terms energy: -110.708294 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -219.670064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.670064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.569355 (E_RNA) where: Base-Base interactions energy: -112.215 where: short stacking energy: -62.117 Base-Backbone interact. energy: -0.470 local terms energy: -108.883717 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -15.427 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -206.690416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.690416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.780828 (E_RNA) where: Base-Base interactions energy: -100.850 where: short stacking energy: -66.710 Base-Backbone interact. energy: -0.422 local terms energy: -105.508575 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -13.321 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -175.515108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.515108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.528387 (E_RNA) where: Base-Base interactions energy: -80.239 where: short stacking energy: -49.641 Base-Backbone interact. energy: -0.414 local terms energy: -94.875361 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -0.014 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -153.259418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.259418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.191612 (E_RNA) where: Base-Base interactions energy: -74.211 where: short stacking energy: -39.096 Base-Backbone interact. energy: -0.185 local terms energy: -79.796120 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -1.180 Dist. restrs. and SS energy: 0.932 (S_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: 16 Temperature: 1.285714 Total energy: -126.798925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.798925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.344208 (E_RNA) where: Base-Base interactions energy: -41.067 where: short stacking energy: -35.555 Base-Backbone interact. energy: 0.263 local terms energy: -87.539934 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: 0.346 Dist. restrs. and SS energy: 1.545 (S_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: 16 Temperature: 1.350000 Total energy: -112.387910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.387910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.461723 (E_RNA) where: Base-Base interactions energy: -44.465 where: short stacking energy: -38.537 Base-Backbone interact. energy: 3.121 local terms energy: -76.117514 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: 2.195 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -264.984116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.984116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.984116 (E_RNA) where: Base-Base interactions energy: -133.141 where: short stacking energy: -109.392 Base-Backbone interact. energy: -0.024 local terms energy: -131.818185 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -31.528 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: 1 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -224.552129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.552129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.555048 (E_RNA) where: Base-Base interactions energy: -115.625 where: short stacking energy: -86.088 Base-Backbone interact. energy: -0.262 local terms energy: -108.667848 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -16.584 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -209.401656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.401656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.405923 (E_RNA) where: Base-Base interactions energy: -101.555 where: short stacking energy: -64.011 Base-Backbone interact. energy: -0.198 local terms energy: -109.653180 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -210.398385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.398385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.517509 (E_RNA) where: Base-Base interactions energy: -99.534 where: short stacking energy: -77.472 Base-Backbone interact. energy: -0.288 local terms energy: -110.695175 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -176.398913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.398913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.476451 (E_RNA) where: Base-Base interactions energy: -81.985 where: short stacking energy: -52.652 Base-Backbone interact. energy: -0.262 local terms energy: -94.229450 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: 0.078 (S_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: 17 Temperature: 1.221429 Total energy: -132.475571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.475571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.172866 (E_RNA) where: Base-Base interactions energy: -54.217 where: short stacking energy: -36.626 Base-Backbone interact. energy: 1.775 local terms energy: -83.730494 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: 3.392 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -93.612704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.612704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.969775 (E_RNA) where: Base-Base interactions energy: -29.244 where: short stacking energy: -23.043 Base-Backbone interact. energy: 0.444 local terms energy: -66.170079 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: 4.390 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -97.896142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.896142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.862002 (E_RNA) where: Base-Base interactions energy: -23.908 where: short stacking energy: -20.331 Base-Backbone interact. energy: -0.543 local terms energy: -78.411525 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: 3.440 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -255.306200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.306200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.306200 (E_RNA) where: Base-Base interactions energy: -124.554 where: short stacking energy: -98.819 Base-Backbone interact. energy: -0.115 local terms energy: -130.636893 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -221.634462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.634462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.710954 (E_RNA) where: Base-Base interactions energy: -103.060 where: short stacking energy: -75.703 Base-Backbone interact. energy: -0.307 local terms energy: -118.344269 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 0.076 (S_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: 1.028571 Total energy: -219.636357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.636357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.668104 (E_RNA) where: Base-Base interactions energy: -104.933 where: short stacking energy: -76.498 Base-Backbone interact. energy: -0.385 local terms energy: -114.349993 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -17.196 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -219.109056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.109056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.944840 (E_RNA) where: Base-Base interactions energy: -115.822 where: short stacking energy: -79.526 Base-Backbone interact. energy: -0.630 local terms energy: -103.492802 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -18.633 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -181.677653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.677653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.716698 (E_RNA) where: Base-Base interactions energy: -84.909 where: short stacking energy: -63.130 Base-Backbone interact. energy: -0.172 local terms energy: -96.635822 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -9.107 Dist. restrs. and SS energy: 0.039 (S_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: 18 Temperature: 1.221429 Total energy: -126.387532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.387532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.218445 (E_RNA) where: Base-Base interactions energy: -47.283 where: short stacking energy: -25.767 Base-Backbone interact. energy: 0.637 local terms energy: -80.571803 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: 11.331 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -107.176242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.176242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.159406 (E_RNA) where: Base-Base interactions energy: -31.940 where: short stacking energy: -12.257 Base-Backbone interact. energy: -0.335 local terms energy: -75.883665 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: 10.749 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -107.857765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.857765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.300051 (E_RNA) where: Base-Base interactions energy: -39.118 where: short stacking energy: -29.154 Base-Backbone interact. energy: 0.932 local terms energy: -70.114111 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: 4.509 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -259.936494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.936494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.936494 (E_RNA) where: Base-Base interactions energy: -134.401 where: short stacking energy: -112.026 Base-Backbone interact. energy: -0.489 local terms energy: -125.047034 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -241.360007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.360007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.362711 (E_RNA) where: Base-Base interactions energy: -115.993 where: short stacking energy: -89.882 Base-Backbone interact. energy: -0.620 local terms energy: -124.748870 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -23.823 Dist. restrs. and SS energy: 0.003 (S_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: 1.028571 Total energy: -223.065107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.065107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.065107 (E_RNA) where: Base-Base interactions energy: -103.454 where: short stacking energy: -73.742 Base-Backbone interact. energy: 1.373 local terms energy: -120.984903 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -199.204520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.204520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.952057 (E_RNA) where: Base-Base interactions energy: -89.703 where: short stacking energy: -61.017 Base-Backbone interact. energy: 0.723 local terms energy: -111.971434 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -167.537968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.537968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.567309 (E_RNA) where: Base-Base interactions energy: -72.864 where: short stacking energy: -59.190 Base-Backbone interact. energy: 1.158 local terms energy: -95.861494 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -9.852 Dist. restrs. and SS energy: 0.029 (S_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: 1.221429 Total energy: -108.414837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.414837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.082605 (E_RNA) where: Base-Base interactions energy: -39.700 where: short stacking energy: -26.211 Base-Backbone interact. energy: -0.507 local terms energy: -68.875473 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: 7.423 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -122.292340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.292340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.904267 (E_RNA) where: Base-Base interactions energy: -51.104 where: short stacking energy: -25.774 Base-Backbone interact. energy: 0.835 local terms energy: -76.635242 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -0.676 Dist. restrs. and SS energy: 4.612 (S_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: 19 Temperature: 1.350000 Total energy: -118.917205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.917205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.289311 (E_RNA) where: Base-Base interactions energy: -41.724 where: short stacking energy: -29.011 Base-Backbone interact. energy: -0.868 local terms energy: -77.696627 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: 0.368 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -276.726194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.726194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.829943 (E_RNA) where: Base-Base interactions energy: -140.263 where: short stacking energy: -106.350 Base-Backbone interact. energy: 0.665 local terms energy: -137.231791 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 0.104 (S_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: 20 Temperature: 0.964286 Total energy: -228.150244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.150244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.150839 (E_RNA) where: Base-Base interactions energy: -110.206 where: short stacking energy: -84.165 Base-Backbone interact. energy: -0.134 local terms energy: -117.811573 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 0.001 (S_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: 1.028571 Total energy: -231.983237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.983237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.015361 (E_RNA) where: Base-Base interactions energy: -116.733 where: short stacking energy: -92.244 Base-Backbone interact. energy: -0.060 local terms energy: -115.222477 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -193.387425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.387425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.674464 (E_RNA) where: Base-Base interactions energy: -94.052 where: short stacking energy: -56.332 Base-Backbone interact. energy: -0.410 local terms energy: -100.212239 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -9.117 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -161.270237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.270237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.275779 (E_RNA) where: Base-Base interactions energy: -74.935 where: short stacking energy: -51.023 Base-Backbone interact. energy: -0.397 local terms energy: -85.943514 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -1.995 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -141.526012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.526012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.607806 (E_RNA) where: Base-Base interactions energy: -56.822 where: short stacking energy: -41.857 Base-Backbone interact. energy: 0.222 local terms energy: -85.007609 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -3.752 Dist. restrs. and SS energy: 0.082 (S_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: 20 Temperature: 1.285714 Total energy: -118.393526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.393526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.684133 (E_RNA) where: Base-Base interactions energy: -40.898 where: short stacking energy: -27.993 Base-Backbone interact. energy: 2.433 local terms energy: -80.219486 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: 6.415 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -111.024907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.024907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.289228 (E_RNA) where: Base-Base interactions energy: -42.299 where: short stacking energy: -28.531 Base-Backbone interact. energy: -0.536 local terms energy: -72.454510 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: 1.628 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -266.054707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.054707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.059209 (E_RNA) where: Base-Base interactions energy: -139.816 where: short stacking energy: -108.989 Base-Backbone interact. energy: -0.130 local terms energy: -126.113222 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: 0.005 (S_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: 21 Temperature: 0.964286 Total energy: -229.249615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.249615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.300940 (E_RNA) where: Base-Base interactions energy: -106.371 where: short stacking energy: -78.567 Base-Backbone interact. energy: -0.074 local terms energy: -122.855753 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.051 (S_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: 1.028571 Total energy: -209.308996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.308996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.334983 (E_RNA) where: Base-Base interactions energy: -105.919 where: short stacking energy: -80.096 Base-Backbone interact. energy: -0.174 local terms energy: -103.242574 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -13.757 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -197.800132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.800132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.810459 (E_RNA) where: Base-Base interactions energy: -97.846 where: short stacking energy: -62.869 Base-Backbone interact. energy: -0.221 local terms energy: -99.743387 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -14.561 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -179.708581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.708581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.233493 (E_RNA) where: Base-Base interactions energy: -81.133 where: short stacking energy: -61.600 Base-Backbone interact. energy: -0.357 local terms energy: -100.743816 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -12.113 Dist. restrs. and SS energy: 2.525 (S_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: 21 Temperature: 1.221429 Total energy: -148.869246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.869246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.786517 (E_RNA) where: Base-Base interactions energy: -64.928 where: short stacking energy: -48.786 Base-Backbone interact. energy: -0.325 local terms energy: -85.532929 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -4.236 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -104.550712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.550712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.329938 (E_RNA) where: Base-Base interactions energy: -28.007 where: short stacking energy: -27.339 Base-Backbone interact. energy: -0.275 local terms energy: -80.047945 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: 1.929 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -109.126298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.126298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.408910 (E_RNA) where: Base-Base interactions energy: -39.886 where: short stacking energy: -33.574 Base-Backbone interact. energy: -0.437 local terms energy: -77.086257 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -3.883 Dist. restrs. and SS energy: 8.283 (S_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: 22 Temperature: 0.900000 Total energy: -271.521534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.521534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.521534 (E_RNA) where: Base-Base interactions energy: -133.161 where: short stacking energy: -110.299 Base-Backbone interact. energy: -0.041 local terms energy: -138.319302 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -28.959 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: 2 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -231.300407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.300407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.513729 (E_RNA) where: Base-Base interactions energy: -105.336 where: short stacking energy: -89.222 Base-Backbone interact. energy: -0.122 local terms energy: -126.055091 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -208.990762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.990762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.024367 (E_RNA) where: Base-Base interactions energy: -98.694 where: short stacking energy: -73.693 Base-Backbone interact. energy: -0.132 local terms energy: -110.198134 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -16.083 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -200.129599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.129599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.207101 (E_RNA) where: Base-Base interactions energy: -95.093 where: short stacking energy: -72.786 Base-Backbone interact. energy: -0.270 local terms energy: -104.843715 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -13.807 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -167.815588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.815588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.875078 (E_RNA) where: Base-Base interactions energy: -81.276 where: short stacking energy: -48.352 Base-Backbone interact. energy: -1.060 local terms energy: -85.539557 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -137.757016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.757016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.504915 (E_RNA) where: Base-Base interactions energy: -63.477 where: short stacking energy: -41.140 Base-Backbone interact. energy: -0.403 local terms energy: -74.624906 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -4.201 tors. eta vs tors. theta energy: -6.729 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.285714 Total energy: -105.577220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.577220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.522830 (E_RNA) where: Base-Base interactions energy: -43.243 where: short stacking energy: -34.760 Base-Backbone interact. energy: -0.169 local terms energy: -65.111460 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: 4.309 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -123.488308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.488308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.081768 (E_RNA) where: Base-Base interactions energy: -46.810 where: short stacking energy: -31.207 Base-Backbone interact. energy: -0.554 local terms energy: -78.717955 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: 7.498 Dist. restrs. and SS energy: 2.593 (S_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: 23 Temperature: 0.900000 Total energy: -254.130394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.130394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.168737 (E_RNA) where: Base-Base interactions energy: -131.808 where: short stacking energy: -95.526 Base-Backbone interact. energy: -0.213 local terms energy: -122.147806 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.038 (S_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: 23 Temperature: 0.964286 Total energy: -249.974777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.974777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.012343 (E_RNA) where: Base-Base interactions energy: -118.205 where: short stacking energy: -92.538 Base-Backbone interact. energy: -0.115 local terms energy: -131.691799 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -26.010 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -229.104831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.104831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.104831 (E_RNA) where: Base-Base interactions energy: -115.655 where: short stacking energy: -67.639 Base-Backbone interact. energy: -0.249 local terms energy: -113.200527 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -199.252021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.252021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.252021 (E_RNA) where: Base-Base interactions energy: -97.439 where: short stacking energy: -71.682 Base-Backbone interact. energy: -0.186 local terms energy: -101.626925 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -11.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -161.451176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.451176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.114029 (E_RNA) where: Base-Base interactions energy: -67.908 where: short stacking energy: -60.769 Base-Backbone interact. energy: -0.819 local terms energy: -100.387395 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -12.821 Dist. restrs. and SS energy: 7.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -143.497345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.497345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.444839 (E_RNA) where: Base-Base interactions energy: -58.285 where: short stacking energy: -45.879 Base-Backbone interact. energy: 0.846 local terms energy: -87.006376 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -117.898200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.898200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.295140 (E_RNA) where: Base-Base interactions energy: -31.649 where: short stacking energy: -32.749 Base-Backbone interact. energy: -1.141 local terms energy: -87.505175 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -132.789025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.789025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.486391 (E_RNA) where: Base-Base interactions energy: -57.970 where: short stacking energy: -34.576 Base-Backbone interact. energy: -0.549 local terms energy: -74.966826 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: 5.108 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -259.165084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.165084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.421634 (E_RNA) where: Base-Base interactions energy: -128.605 where: short stacking energy: -105.449 Base-Backbone interact. energy: -0.157 local terms energy: -130.659378 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 0.257 (S_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: 24 Temperature: 0.964286 Total energy: -242.077348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.077348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.104202 (E_RNA) where: Base-Base interactions energy: -131.780 where: short stacking energy: -95.031 Base-Backbone interact. energy: -0.058 local terms energy: -110.265951 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.027 (S_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: 1.028571 Total energy: -224.716180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.716180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.844502 (E_RNA) where: Base-Base interactions energy: -104.293 where: short stacking energy: -79.654 Base-Backbone interact. energy: 0.482 local terms energy: -121.033961 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -186.860588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.860588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.903120 (E_RNA) where: Base-Base interactions energy: -97.432 where: short stacking energy: -57.713 Base-Backbone interact. energy: -1.236 local terms energy: -88.235362 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -9.726 Dist. restrs. and SS energy: 0.043 (S_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: 24 Temperature: 1.157143 Total energy: -154.523187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.523187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.490298 (E_RNA) where: Base-Base interactions energy: -62.677 where: short stacking energy: -49.471 Base-Backbone interact. energy: 0.376 local terms energy: -93.188966 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -7.479 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -140.830277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.830277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.579693 (E_RNA) where: Base-Base interactions energy: -52.192 where: short stacking energy: -36.848 Base-Backbone interact. energy: -0.490 local terms energy: -89.898238 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 1.749 (S_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: 24 Temperature: 1.285714 Total energy: -147.157252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.157252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.192485 (E_RNA) where: Base-Base interactions energy: -62.017 where: short stacking energy: -33.827 Base-Backbone interact. energy: -0.807 local terms energy: -84.368894 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: 1.375 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -107.361352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.361352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.085636 (E_RNA) where: Base-Base interactions energy: -35.881 where: short stacking energy: -27.048 Base-Backbone interact. energy: 0.344 local terms energy: -74.548918 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: 3.974 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -264.484549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.484549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.484549 (E_RNA) where: Base-Base interactions energy: -134.614 where: short stacking energy: -105.712 Base-Backbone interact. energy: 0.138 local terms energy: -130.009019 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -261.953244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.953244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.953244 (E_RNA) where: Base-Base interactions energy: -140.788 where: short stacking energy: -108.561 Base-Backbone interact. energy: -0.935 local terms energy: -120.229526 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -30.277 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: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -229.210912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.210912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.230962 (E_RNA) where: Base-Base interactions energy: -110.325 where: short stacking energy: -86.968 Base-Backbone interact. energy: -0.340 local terms energy: -118.565765 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -188.313172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.313172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.426740 (E_RNA) where: Base-Base interactions energy: -85.255 where: short stacking energy: -72.615 Base-Backbone interact. energy: -1.008 local terms energy: -103.163172 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -16.526 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -191.872788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.872788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.205944 (E_RNA) where: Base-Base interactions energy: -80.789 where: short stacking energy: -51.125 Base-Backbone interact. energy: 0.515 local terms energy: -111.932054 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -7.386 Dist. restrs. and SS energy: 0.333 (S_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: 25 Temperature: 1.221429 Total energy: -184.376290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.376290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.648005 (E_RNA) where: Base-Base interactions energy: -93.939 where: short stacking energy: -49.403 Base-Backbone interact. energy: -0.465 local terms energy: -90.244598 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -2.239 Dist. restrs. and SS energy: 0.272 (S_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: 25 Temperature: 1.285714 Total energy: -124.487041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.487041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.822460 (E_RNA) where: Base-Base interactions energy: -49.269 where: short stacking energy: -33.690 Base-Backbone interact. energy: -0.319 local terms energy: -75.234899 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: 2.253 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -144.951175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.951175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.992614 (E_RNA) where: Base-Base interactions energy: -59.146 where: short stacking energy: -36.943 Base-Backbone interact. energy: -0.262 local terms energy: -85.584371 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -5.790 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -273.403368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.403368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.414760 (E_RNA) where: Base-Base interactions energy: -144.378 where: short stacking energy: -108.141 Base-Backbone interact. energy: 1.332 local terms energy: -130.368739 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -33.813 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -264.653149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.653149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.653149 (E_RNA) where: Base-Base interactions energy: -135.521 where: short stacking energy: -101.311 Base-Backbone interact. energy: -0.131 local terms energy: -129.001387 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -25.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -209.682894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.682894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.520612 (E_RNA) where: Base-Base interactions energy: -103.125 where: short stacking energy: -86.380 Base-Backbone interact. energy: -0.415 local terms energy: -106.981447 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -214.242602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.242602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.242602 (E_RNA) where: Base-Base interactions energy: -105.445 where: short stacking energy: -74.254 Base-Backbone interact. energy: -0.111 local terms energy: -108.686803 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -16.435 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: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -187.683376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.683376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.683376 (E_RNA) where: Base-Base interactions energy: -100.081 where: short stacking energy: -62.970 Base-Backbone interact. energy: -0.408 local terms energy: -87.195011 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -8.591 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -178.336143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.336143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.336143 (E_RNA) where: Base-Base interactions energy: -72.332 where: short stacking energy: -36.486 Base-Backbone interact. energy: -0.692 local terms energy: -105.311573 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -6.003 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: 4 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -112.887661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.887661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.285038 (E_RNA) where: Base-Base interactions energy: -35.719 where: short stacking energy: -29.903 Base-Backbone interact. energy: -0.371 local terms energy: -77.194927 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: 3.013 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -134.428587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.428587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.451315 (E_RNA) where: Base-Base interactions energy: -61.675 where: short stacking energy: -38.332 Base-Backbone interact. energy: -0.211 local terms energy: -72.565073 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: 2.890 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -278.319141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.319141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.395785 (E_RNA) where: Base-Base interactions energy: -143.482 where: short stacking energy: -107.952 Base-Backbone interact. energy: -0.015 local terms energy: -134.898973 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 0.077 (S_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: 27 Temperature: 0.964286 Total energy: -247.807476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.807476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.842713 (E_RNA) where: Base-Base interactions energy: -129.093 where: short stacking energy: -99.576 Base-Backbone interact. energy: 0.175 local terms energy: -118.924473 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -176.482346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.482346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.542358 (E_RNA) where: Base-Base interactions energy: -83.963 where: short stacking energy: -58.047 Base-Backbone interact. energy: -0.324 local terms energy: -92.254965 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -11.977 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -197.803352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.803352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.803352 (E_RNA) where: Base-Base interactions energy: -93.571 where: short stacking energy: -66.329 Base-Backbone interact. energy: -0.109 local terms energy: -104.122793 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -10.513 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: 7 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -156.248230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.248230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.248230 (E_RNA) where: Base-Base interactions energy: -71.096 where: short stacking energy: -49.510 Base-Backbone interact. energy: -0.501 local terms energy: -84.651805 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: 1.092 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: 8 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -178.401573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.401573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.511785 (E_RNA) where: Base-Base interactions energy: -77.421 where: short stacking energy: -56.144 Base-Backbone interact. energy: 0.023 local terms energy: -101.113097 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -10.850 Dist. restrs. and SS energy: 0.110 (S_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: 27 Temperature: 1.285714 Total energy: -115.822773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.822773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.785419 (E_RNA) where: Base-Base interactions energy: -32.465 where: short stacking energy: -31.914 Base-Backbone interact. energy: -0.634 local terms energy: -90.686520 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -1.800 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -156.389388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.389388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.389388 (E_RNA) where: Base-Base interactions energy: -83.130 where: short stacking energy: -54.013 Base-Backbone interact. energy: -0.525 local terms energy: -72.734599 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -9.333 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -11.203 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -286.296172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.296172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.296172 (E_RNA) where: Base-Base interactions energy: -153.282 where: short stacking energy: -115.947 Base-Backbone interact. energy: -0.064 local terms energy: -132.950440 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -244.022923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.022923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.022923 (E_RNA) where: Base-Base interactions energy: -118.693 where: short stacking energy: -91.719 Base-Backbone interact. energy: -0.798 local terms energy: -124.531485 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -22.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -192.264646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.264646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.636757 (E_RNA) where: Base-Base interactions energy: -83.553 where: short stacking energy: -66.120 Base-Backbone interact. energy: -0.061 local terms energy: -109.022738 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -15.969 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.092857 Total energy: -192.139999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.139999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.213036 (E_RNA) where: Base-Base interactions energy: -97.391 where: short stacking energy: -68.116 Base-Backbone interact. energy: 0.115 local terms energy: -94.936841 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -9.881 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -158.470322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.470322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.556888 (E_RNA) where: Base-Base interactions energy: -62.825 where: short stacking energy: -41.687 Base-Backbone interact. energy: -0.290 local terms energy: -95.441671 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -9.663 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -176.230852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.230852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.346935 (E_RNA) where: Base-Base interactions energy: -82.378 where: short stacking energy: -54.942 Base-Backbone interact. energy: 1.049 local terms energy: -95.018285 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -12.835 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -148.301044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.301044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.310235 (E_RNA) where: Base-Base interactions energy: -60.004 where: short stacking energy: -39.933 Base-Backbone interact. energy: -0.350 local terms energy: -87.956152 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -2.447 Dist. restrs. and SS energy: 0.009 (S_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: 28 Temperature: 1.350000 Total energy: -113.773298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.773298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.757421 (E_RNA) where: Base-Base interactions energy: -33.042 where: short stacking energy: -21.389 Base-Backbone interact. energy: -0.982 local terms energy: -81.733343 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: 2.610 Dist. restrs. and SS energy: 1.984 (S_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: 29 Temperature: 0.900000 Total energy: -283.961519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.961519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.971367 (E_RNA) where: Base-Base interactions energy: -161.717 where: short stacking energy: -120.234 Base-Backbone interact. energy: -0.203 local terms energy: -122.051533 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -246.814007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.814007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.821048 (E_RNA) where: Base-Base interactions energy: -121.463 where: short stacking energy: -103.397 Base-Backbone interact. energy: -0.324 local terms energy: -125.033648 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -188.705765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.705765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.964055 (E_RNA) where: Base-Base interactions energy: -79.254 where: short stacking energy: -60.580 Base-Backbone interact. energy: -0.206 local terms energy: -109.504887 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -12.545 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -228.137431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.137431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.232624 (E_RNA) where: Base-Base interactions energy: -112.198 where: short stacking energy: -76.690 Base-Backbone interact. energy: -0.239 local terms energy: -115.795279 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -187.754858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.754858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.808848 (E_RNA) where: Base-Base interactions energy: -90.616 where: short stacking energy: -65.263 Base-Backbone interact. energy: -0.107 local terms energy: -97.085865 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -14.927 Dist. restrs. and SS energy: 0.054 (S_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: 29 Temperature: 1.221429 Total energy: -183.454002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.454002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.524219 (E_RNA) where: Base-Base interactions energy: -83.428 where: short stacking energy: -58.663 Base-Backbone interact. energy: -0.119 local terms energy: -99.977435 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -16.910 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -162.622074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.622074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.684554 (E_RNA) where: Base-Base interactions energy: -75.329 where: short stacking energy: -49.041 Base-Backbone interact. energy: 2.188 local terms energy: -89.544087 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -6.228 Dist. restrs. and SS energy: 0.062 (S_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: 29 Temperature: 1.350000 Total energy: -102.521281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.521281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.001253 (E_RNA) where: Base-Base interactions energy: -44.654 where: short stacking energy: -22.614 Base-Backbone interact. energy: -0.236 local terms energy: -58.112010 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -4.292 tors. eta vs tors. theta energy: 9.563 Dist. restrs. and SS energy: 0.480 (S_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: 30 Temperature: 0.900000 Total energy: -287.570990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.570990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.570990 (E_RNA) where: Base-Base interactions energy: -154.745 where: short stacking energy: -100.884 Base-Backbone interact. energy: 0.069 local terms energy: -132.895137 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -246.634419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.634419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.634419 (E_RNA) where: Base-Base interactions energy: -115.908 where: short stacking energy: -89.635 Base-Backbone interact. energy: -0.232 local terms energy: -130.494578 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -21.524 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: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -240.961101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.961101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.017975 (E_RNA) where: Base-Base interactions energy: -136.401 where: short stacking energy: -88.698 Base-Backbone interact. energy: 0.068 local terms energy: -104.684086 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -184.165407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.165407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.294278 (E_RNA) where: Base-Base interactions energy: -72.842 where: short stacking energy: -58.011 Base-Backbone interact. energy: -0.199 local terms energy: -111.254131 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -203.471414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.471414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.580984 (E_RNA) where: Base-Base interactions energy: -94.801 where: short stacking energy: -73.097 Base-Backbone interact. energy: -0.018 local terms energy: -108.761498 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -17.594 Dist. restrs. and SS energy: 0.110 (S_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: 30 Temperature: 1.221429 Total energy: -171.327741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.327741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.341327 (E_RNA) where: Base-Base interactions energy: -83.625 where: short stacking energy: -52.987 Base-Backbone interact. energy: 2.366 local terms energy: -90.082707 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -7.645 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -148.802086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.802086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.809815 (E_RNA) where: Base-Base interactions energy: -61.443 where: short stacking energy: -37.874 Base-Backbone interact. energy: 1.227 local terms energy: -88.593536 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -1.387 Dist. restrs. and SS energy: 0.008 (S_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: 30 Temperature: 1.350000 Total energy: -119.125294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.125294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.906096 (E_RNA) where: Base-Base interactions energy: -49.332 where: short stacking energy: -32.853 Base-Backbone interact. energy: -0.787 local terms energy: -72.787520 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: 5.367 Dist. restrs. and SS energy: 3.781 (S_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: 31 Temperature: 0.900000 Total energy: -286.641127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.641127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.660198 (E_RNA) where: Base-Base interactions energy: -154.622 where: short stacking energy: -107.447 Base-Backbone interact. energy: -0.301 local terms energy: -131.737399 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 0.019 (S_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: 31 Temperature: 0.964286 Total energy: -229.324837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.324837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.530992 (E_RNA) where: Base-Base interactions energy: -115.536 where: short stacking energy: -94.065 Base-Backbone interact. energy: -0.183 local terms energy: -113.812034 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -225.343737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.343737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.519207 (E_RNA) where: Base-Base interactions energy: -121.773 where: short stacking energy: -66.349 Base-Backbone interact. energy: -0.258 local terms energy: -103.488241 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -12.567 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -184.131500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.131500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.146199 (E_RNA) where: Base-Base interactions energy: -86.586 where: short stacking energy: -57.625 Base-Backbone interact. energy: -0.902 local terms energy: -96.658797 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -13.728 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -167.778371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.778371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.411367 (E_RNA) where: Base-Base interactions energy: -71.750 where: short stacking energy: -54.914 Base-Backbone interact. energy: -0.253 local terms energy: -98.408351 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: 2.633 (S_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: 31 Temperature: 1.221429 Total energy: -142.692178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.692178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.012101 (E_RNA) where: Base-Base interactions energy: -66.749 where: short stacking energy: -49.154 Base-Backbone interact. energy: -0.359 local terms energy: -77.904328 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -11.454 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -0.981 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -141.377661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.377661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.396209 (E_RNA) where: Base-Base interactions energy: -54.241 where: short stacking energy: -24.818 Base-Backbone interact. energy: -0.425 local terms energy: -86.729509 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: 2.317 Dist. restrs. and SS energy: 0.019 (S_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: 31 Temperature: 1.350000 Total energy: -118.424697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.424697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.556767 (E_RNA) where: Base-Base interactions energy: -45.023 where: short stacking energy: -39.141 Base-Backbone interact. energy: -0.606 local terms energy: -74.928087 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -0.470 Dist. restrs. and SS energy: 2.132 (S_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: 32 Temperature: 0.900000 Total energy: -283.758562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.758562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.815665 (E_RNA) where: Base-Base interactions energy: -150.068 where: short stacking energy: -108.366 Base-Backbone interact. energy: -0.131 local terms energy: -133.617251 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 0.057 (S_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: 32 Temperature: 0.964286 Total energy: -228.201063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.201063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.201063 (E_RNA) where: Base-Base interactions energy: -106.923 where: short stacking energy: -75.822 Base-Backbone interact. energy: 1.513 local terms energy: -122.791264 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -16.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -203.875045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.875045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.901915 (E_RNA) where: Base-Base interactions energy: -99.692 where: short stacking energy: -68.782 Base-Backbone interact. energy: 1.767 local terms energy: -105.976809 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -12.439 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -198.922705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.922705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.205973 (E_RNA) where: Base-Base interactions energy: -102.060 where: short stacking energy: -66.980 Base-Backbone interact. energy: -0.180 local terms energy: -96.966151 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 0.283 (S_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: 32 Temperature: 1.157143 Total energy: -178.874719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.874719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.874719 (E_RNA) where: Base-Base interactions energy: -89.215 where: short stacking energy: -57.216 Base-Backbone interact. energy: -0.215 local terms energy: -89.445404 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -10.814 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: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -155.496444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.496444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.666688 (E_RNA) where: Base-Base interactions energy: -68.374 where: short stacking energy: -48.234 Base-Backbone interact. energy: 1.331 local terms energy: -88.623228 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -1.201 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -135.321914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.321914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.321914 (E_RNA) where: Base-Base interactions energy: -64.370 where: short stacking energy: -39.371 Base-Backbone interact. energy: -0.717 local terms energy: -70.235826 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -120.082849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.082849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.289062 (E_RNA) where: Base-Base interactions energy: -43.465 where: short stacking energy: -31.875 Base-Backbone interact. energy: 0.275 local terms energy: -78.098153 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: 1.642 Dist. restrs. and SS energy: 1.206 (S_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: 33 Temperature: 0.900000 Total energy: -278.218223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.218223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.218223 (E_RNA) where: Base-Base interactions energy: -148.367 where: short stacking energy: -105.049 Base-Backbone interact. energy: -0.108 local terms energy: -129.743400 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -31.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -221.577541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.577541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.577541 (E_RNA) where: Base-Base interactions energy: -113.487 where: short stacking energy: -83.094 Base-Backbone interact. energy: -0.255 local terms energy: -107.834886 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -10.060 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: 8 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -214.042222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.042222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.042222 (E_RNA) where: Base-Base interactions energy: -104.325 where: short stacking energy: -74.380 Base-Backbone interact. energy: -0.278 local terms energy: -109.438890 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -203.305823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.305823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.348240 (E_RNA) where: Base-Base interactions energy: -102.684 where: short stacking energy: -63.143 Base-Backbone interact. energy: 1.305 local terms energy: -101.968830 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -12.472 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -193.265969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.265969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.354827 (E_RNA) where: Base-Base interactions energy: -99.970 where: short stacking energy: -68.731 Base-Backbone interact. energy: 0.167 local terms energy: -93.551074 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -9.523 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -177.643404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.643404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.643404 (E_RNA) where: Base-Base interactions energy: -75.339 where: short stacking energy: -47.835 Base-Backbone interact. energy: -0.309 local terms energy: -101.995998 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -122.653513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.653513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.774797 (E_RNA) where: Base-Base interactions energy: -37.563 where: short stacking energy: -33.212 Base-Backbone interact. energy: -0.171 local terms energy: -88.040924 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -3.514 Dist. restrs. and SS energy: 3.121 (S_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: 33 Temperature: 1.350000 Total energy: -114.567276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.567276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.370359 (E_RNA) where: Base-Base interactions energy: -38.982 where: short stacking energy: -33.807 Base-Backbone interact. energy: 0.302 local terms energy: -78.690136 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: 1.081 Dist. restrs. and SS energy: 2.803 (S_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: 34 Temperature: 0.900000 Total energy: -281.733650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.733650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.733650 (E_RNA) where: Base-Base interactions energy: -145.818 where: short stacking energy: -97.675 Base-Backbone interact. energy: -0.336 local terms energy: -135.579872 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -247.575575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.575575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.592398 (E_RNA) where: Base-Base interactions energy: -128.264 where: short stacking energy: -92.182 Base-Backbone interact. energy: 0.433 local terms energy: -119.761024 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -19.640 Dist. restrs. and SS energy: 0.017 (S_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: 34 Temperature: 1.028571 Total energy: -216.629706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.629706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.657871 (E_RNA) where: Base-Base interactions energy: -110.555 where: short stacking energy: -76.512 Base-Backbone interact. energy: -0.074 local terms energy: -106.029176 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -204.083483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.083483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.085237 (E_RNA) where: Base-Base interactions energy: -96.146 where: short stacking energy: -71.582 Base-Backbone interact. energy: -0.205 local terms energy: -107.733747 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -17.835 Dist. restrs. and SS energy: 0.002 (S_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: 34 Temperature: 1.157143 Total energy: -157.810440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.810440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.832376 (E_RNA) where: Base-Base interactions energy: -70.014 where: short stacking energy: -41.029 Base-Backbone interact. energy: -0.702 local terms energy: -87.116964 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -2.669 Dist. restrs. and SS energy: 0.022 (S_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: 34 Temperature: 1.221429 Total energy: -184.951338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.951338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.959178 (E_RNA) where: Base-Base interactions energy: -88.739 where: short stacking energy: -57.561 Base-Backbone interact. energy: -0.178 local terms energy: -96.041915 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -11.349 Dist. restrs. and SS energy: 0.008 (S_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: 34 Temperature: 1.285714 Total energy: -115.352800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.352800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.308993 (E_RNA) where: Base-Base interactions energy: -43.675 where: short stacking energy: -34.146 Base-Backbone interact. energy: -0.484 local terms energy: -78.150159 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -0.138 Dist. restrs. and SS energy: 6.956 (S_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: 34 Temperature: 1.350000 Total energy: -97.400785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.400785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.622635 (E_RNA) where: Base-Base interactions energy: -34.067 where: short stacking energy: -28.392 Base-Backbone interact. energy: -0.595 local terms energy: -69.960782 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: 5.956 Dist. restrs. and SS energy: 7.222 (S_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: 35 Temperature: 0.900000 Total energy: -290.011719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.011719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.040179 (E_RNA) where: Base-Base interactions energy: -154.213 where: short stacking energy: -102.607 Base-Backbone interact. energy: 0.756 local terms energy: -136.583054 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -29.875 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -232.930198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.930198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.125267 (E_RNA) where: Base-Base interactions energy: -121.808 where: short stacking energy: -87.356 Base-Backbone interact. energy: -0.413 local terms energy: -110.903543 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 0.195 (S_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: 35 Temperature: 1.028571 Total energy: -190.549145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.549145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.549145 (E_RNA) where: Base-Base interactions energy: -88.054 where: short stacking energy: -55.076 Base-Backbone interact. energy: -0.769 local terms energy: -101.726401 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -13.744 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -207.219321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.219321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.256112 (E_RNA) where: Base-Base interactions energy: -97.562 where: short stacking energy: -73.407 Base-Backbone interact. energy: -0.247 local terms energy: -109.446310 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: 0.037 (S_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: 35 Temperature: 1.157143 Total energy: -166.409890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.409890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.458317 (E_RNA) where: Base-Base interactions energy: -81.874 where: short stacking energy: -52.743 Base-Backbone interact. energy: -0.456 local terms energy: -84.128769 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 0.048 (S_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: 35 Temperature: 1.221429 Total energy: -172.088261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.088261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.178809 (E_RNA) where: Base-Base interactions energy: -71.618 where: short stacking energy: -46.908 Base-Backbone interact. energy: -0.783 local terms energy: -99.777397 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.091 (S_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: 35 Temperature: 1.285714 Total energy: -128.948605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.948605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.486080 (E_RNA) where: Base-Base interactions energy: -40.638 where: short stacking energy: -31.366 Base-Backbone interact. energy: 0.421 local terms energy: -92.268745 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -5.065 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -104.142355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.142355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.423843 (E_RNA) where: Base-Base interactions energy: -45.759 where: short stacking energy: -24.857 Base-Backbone interact. energy: -0.881 local terms energy: -60.783671 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -10.879 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: 6.511 Dist. restrs. and SS energy: 3.281 (S_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: 36 Temperature: 0.900000 Total energy: -292.181129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.181129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.181129 (E_RNA) where: Base-Base interactions energy: -153.548 where: short stacking energy: -103.829 Base-Backbone interact. energy: -0.103 local terms energy: -138.529583 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -30.512 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: 1 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -224.595602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.595602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.639609 (E_RNA) where: Base-Base interactions energy: -110.345 where: short stacking energy: -73.169 Base-Backbone interact. energy: -0.455 local terms energy: -113.840096 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -17.423 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -214.382018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.382018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.425246 (E_RNA) where: Base-Base interactions energy: -110.087 where: short stacking energy: -82.587 Base-Backbone interact. energy: -0.372 local terms energy: -103.966238 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -209.568610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.568610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.568610 (E_RNA) where: Base-Base interactions energy: -97.508 where: short stacking energy: -68.839 Base-Backbone interact. energy: -0.738 local terms energy: -111.321826 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -12.791 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: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -191.981726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.981726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.002823 (E_RNA) where: Base-Base interactions energy: -85.583 where: short stacking energy: -58.098 Base-Backbone interact. energy: -1.315 local terms energy: -105.104630 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -11.837 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -167.978027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.978027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.978027 (E_RNA) where: Base-Base interactions energy: -69.678 where: short stacking energy: -54.493 Base-Backbone interact. energy: -0.937 local terms energy: -97.362559 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -9.861 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -107.890321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.890321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.360241 (E_RNA) where: Base-Base interactions energy: -42.154 where: short stacking energy: -31.736 Base-Backbone interact. energy: 0.113 local terms energy: -71.318788 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: 9.079 Dist. restrs. and SS energy: 5.470 (S_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: 36 Temperature: 1.350000 Total energy: -116.677359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.677359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.993501 (E_RNA) where: Base-Base interactions energy: -38.568 where: short stacking energy: -32.825 Base-Backbone interact. energy: -0.707 local terms energy: -78.718577 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: 0.464 Dist. restrs. and SS energy: 1.316 (S_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: 37 Temperature: 0.900000 Total energy: -279.838791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.838791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.859297 (E_RNA) where: Base-Base interactions energy: -149.155 where: short stacking energy: -104.014 Base-Backbone interact. energy: -0.122 local terms energy: -130.581855 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.021 (S_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: 37 Temperature: 0.964286 Total energy: -223.881706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.881706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.990095 (E_RNA) where: Base-Base interactions energy: -101.440 where: short stacking energy: -70.330 Base-Backbone interact. energy: -0.295 local terms energy: -122.254432 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -206.857963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.857963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.075613 (E_RNA) where: Base-Base interactions energy: -89.527 where: short stacking energy: -59.011 Base-Backbone interact. energy: -0.435 local terms energy: -117.113103 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -10.707 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -218.428804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.428804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.429138 (E_RNA) where: Base-Base interactions energy: -107.952 where: short stacking energy: -69.166 Base-Backbone interact. energy: -0.269 local terms energy: -110.208398 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -18.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -182.749419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.749419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.749419 (E_RNA) where: Base-Base interactions energy: -82.449 where: short stacking energy: -46.854 Base-Backbone interact. energy: 0.267 local terms energy: -100.567356 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -4.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -159.276022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.276022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.306926 (E_RNA) where: Base-Base interactions energy: -69.177 where: short stacking energy: -51.362 Base-Backbone interact. energy: -1.166 local terms energy: -88.963786 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: 0.758 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -113.561182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.561182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.226431 (E_RNA) where: Base-Base interactions energy: -41.024 where: short stacking energy: -30.769 Base-Backbone interact. energy: -1.356 local terms energy: -71.846524 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -4.713 tors. eta vs tors. theta energy: 3.562 Dist. restrs. and SS energy: 0.665 (S_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: 1.350000 Total energy: -92.697672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.697672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.041831 (E_RNA) where: Base-Base interactions energy: -26.600 where: short stacking energy: -16.706 Base-Backbone interact. energy: -0.501 local terms energy: -68.941055 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: 9.983 Dist. restrs. and SS energy: 3.344 (S_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: 38 Temperature: 0.900000 Total energy: -278.556870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.556870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.575525 (E_RNA) where: Base-Base interactions energy: -154.153 where: short stacking energy: -107.820 Base-Backbone interact. energy: -0.038 local terms energy: -124.383740 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.019 (S_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: 38 Temperature: 0.964286 Total energy: -231.806941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.806941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.806941 (E_RNA) where: Base-Base interactions energy: -121.986 where: short stacking energy: -81.226 Base-Backbone interact. energy: 0.084 local terms energy: -109.905357 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -11.597 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: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -220.095413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.095413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.117189 (E_RNA) where: Base-Base interactions energy: -116.342 where: short stacking energy: -74.610 Base-Backbone interact. energy: -0.587 local terms energy: -103.187970 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -12.514 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -225.851651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.851651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.896667 (E_RNA) where: Base-Base interactions energy: -111.716 where: short stacking energy: -83.537 Base-Backbone interact. energy: -0.513 local terms energy: -113.667928 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 0.045 (S_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: 38 Temperature: 1.157143 Total energy: -158.254545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.254545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.254545 (E_RNA) where: Base-Base interactions energy: -64.804 where: short stacking energy: -38.458 Base-Backbone interact. energy: -0.164 local terms energy: -93.286843 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -4.245 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -147.819739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.819739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.819739 (E_RNA) where: Base-Base interactions energy: -70.100 where: short stacking energy: -43.809 Base-Backbone interact. energy: -0.704 local terms energy: -77.015724 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: 1.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -144.054767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.054767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.497566 (E_RNA) where: Base-Base interactions energy: -62.687 where: short stacking energy: -52.988 Base-Backbone interact. energy: 3.671 local terms energy: -85.481493 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 0.443 (S_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: 38 Temperature: 1.350000 Total energy: -101.466164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.466164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.655982 (E_RNA) where: Base-Base interactions energy: -42.338 where: short stacking energy: -34.860 Base-Backbone interact. energy: -0.400 local terms energy: -61.917796 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -0.917 Dist. restrs. and SS energy: 3.190 (S_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: 39 Temperature: 0.900000 Total energy: -294.424981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.424981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.424981 (E_RNA) where: Base-Base interactions energy: -164.762 where: short stacking energy: -107.222 Base-Backbone interact. energy: -0.290 local terms energy: -129.373007 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -27.857 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: 8 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -219.619452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.619452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.619452 (E_RNA) where: Base-Base interactions energy: -111.649 where: short stacking energy: -73.863 Base-Backbone interact. energy: -0.571 local terms energy: -107.398899 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -13.988 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -208.994080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.994080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.994080 (E_RNA) where: Base-Base interactions energy: -106.924 where: short stacking energy: -76.248 Base-Backbone interact. energy: 0.138 local terms energy: -102.208367 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -15.628 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -208.827627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.827627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.076376 (E_RNA) where: Base-Base interactions energy: -105.014 where: short stacking energy: -69.523 Base-Backbone interact. energy: -0.053 local terms energy: -104.009220 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -9.887 Dist. restrs. and SS energy: 0.249 (S_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: 39 Temperature: 1.157143 Total energy: -175.813542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.813542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.844764 (E_RNA) where: Base-Base interactions energy: -70.199 where: short stacking energy: -46.353 Base-Backbone interact. energy: -0.078 local terms energy: -105.568454 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -4.454 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -162.758979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.758979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.758979 (E_RNA) where: Base-Base interactions energy: -66.769 where: short stacking energy: -38.561 Base-Backbone interact. energy: -0.607 local terms energy: -95.383820 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -150.263803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.263803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.603291 (E_RNA) where: Base-Base interactions energy: -73.455 where: short stacking energy: -41.682 Base-Backbone interact. energy: -0.542 local terms energy: -76.606010 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: 3.187 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -133.772296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.772296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.020280 (E_RNA) where: Base-Base interactions energy: -48.385 where: short stacking energy: -29.841 Base-Backbone interact. energy: 3.130 local terms energy: -88.766003 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: 2.496 Dist. restrs. and SS energy: 0.248 (S_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: 40 Temperature: 0.900000 Total energy: -291.361356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.361356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.361356 (E_RNA) where: Base-Base interactions energy: -155.918 where: short stacking energy: -107.692 Base-Backbone interact. energy: 0.956 local terms energy: -136.399039 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -228.562342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.562342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.569575 (E_RNA) where: Base-Base interactions energy: -112.013 where: short stacking energy: -83.903 Base-Backbone interact. energy: -0.065 local terms energy: -116.490937 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -18.899 Dist. restrs. and SS energy: 0.007 (S_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: 40 Temperature: 1.028571 Total energy: -223.669581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.669581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.680752 (E_RNA) where: Base-Base interactions energy: -116.643 where: short stacking energy: -63.836 Base-Backbone interact. energy: -1.753 local terms energy: -105.284807 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -13.830 Dist. restrs. and SS energy: 0.011 (S_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: 40 Temperature: 1.092857 Total energy: -202.160158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.160158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.186120 (E_RNA) where: Base-Base interactions energy: -95.532 where: short stacking energy: -75.037 Base-Backbone interact. energy: 1.019 local terms energy: -107.673077 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -17.361 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -177.848909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.848909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.848909 (E_RNA) where: Base-Base interactions energy: -80.523 where: short stacking energy: -47.083 Base-Backbone interact. energy: -0.474 local terms energy: -96.851472 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -10.867 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: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -134.213423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.213423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.484516 (E_RNA) where: Base-Base interactions energy: -64.532 where: short stacking energy: -46.670 Base-Backbone interact. energy: 2.003 local terms energy: -71.955540 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: 0.802 Dist. restrs. and SS energy: 0.271 (S_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: 1.285714 Total energy: -153.887416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.887416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.270568 (E_RNA) where: Base-Base interactions energy: -62.951 where: short stacking energy: -35.785 Base-Backbone interact. energy: -0.591 local terms energy: -91.727830 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -3.933 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -154.387535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.387535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.628216 (E_RNA) where: Base-Base interactions energy: -81.107 where: short stacking energy: -53.205 Base-Backbone interact. energy: 1.536 local terms energy: -75.057314 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -4.610 tors. eta vs tors. theta energy: -1.569 Dist. restrs. and SS energy: 0.241 (S_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: 41 Temperature: 0.900000 Total energy: -277.368193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.368193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.368193 (E_RNA) where: Base-Base interactions energy: -150.368 where: short stacking energy: -106.303 Base-Backbone interact. energy: -0.219 local terms energy: -126.781635 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -231.009356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.009356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.266480 (E_RNA) where: Base-Base interactions energy: -121.186 where: short stacking energy: -64.550 Base-Backbone interact. energy: -1.159 local terms energy: -108.920747 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -12.384 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -225.482714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.482714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.489235 (E_RNA) where: Base-Base interactions energy: -123.295 where: short stacking energy: -72.881 Base-Backbone interact. energy: 0.897 local terms energy: -103.091809 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -14.179 Dist. restrs. and SS energy: 0.007 (S_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: 41 Temperature: 1.092857 Total energy: -201.441207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.441207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.441315 (E_RNA) where: Base-Base interactions energy: -100.141 where: short stacking energy: -61.152 Base-Backbone interact. energy: 0.682 local terms energy: -101.982251 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -158.412635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.412635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.427583 (E_RNA) where: Base-Base interactions energy: -61.019 where: short stacking energy: -45.711 Base-Backbone interact. energy: -0.691 local terms energy: -96.718066 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -2.373 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -165.229515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.229515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.631796 (E_RNA) where: Base-Base interactions energy: -75.773 where: short stacking energy: -38.053 Base-Backbone interact. energy: -0.552 local terms energy: -89.306802 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -6.073 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -122.793490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.793490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.981100 (E_RNA) where: Base-Base interactions energy: -53.065 where: short stacking energy: -33.442 Base-Backbone interact. energy: -0.574 local terms energy: -69.342078 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: 4.528 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -125.712673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.712673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.881375 (E_RNA) where: Base-Base interactions energy: -47.833 where: short stacking energy: -24.158 Base-Backbone interact. energy: -0.481 local terms energy: -77.567489 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: 3.897 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -301.121930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.121930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.197147 (E_RNA) where: Base-Base interactions energy: -160.964 where: short stacking energy: -117.052 Base-Backbone interact. energy: -0.354 local terms energy: -139.879343 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -232.473515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.473515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.489074 (E_RNA) where: Base-Base interactions energy: -126.001 where: short stacking energy: -83.277 Base-Backbone interact. energy: -1.027 local terms energy: -105.460640 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -14.984 Dist. restrs. and SS energy: 0.016 (S_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: 42 Temperature: 1.028571 Total energy: -208.272984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.272984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.543063 (E_RNA) where: Base-Base interactions energy: -108.234 where: short stacking energy: -59.361 Base-Backbone interact. energy: -0.356 local terms energy: -99.953670 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -9.373 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -211.940703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.940703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.026995 (E_RNA) where: Base-Base interactions energy: -110.185 where: short stacking energy: -64.992 Base-Backbone interact. energy: -0.412 local terms energy: -101.429423 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -14.922 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -156.762695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.762695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.848650 (E_RNA) where: Base-Base interactions energy: -63.268 where: short stacking energy: -40.880 Base-Backbone interact. energy: 0.799 local terms energy: -96.379718 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -8.068 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -151.836724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.836724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.867190 (E_RNA) where: Base-Base interactions energy: -68.168 where: short stacking energy: -44.827 Base-Backbone interact. energy: 0.292 local terms energy: -83.991421 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -3.868 Dist. restrs. and SS energy: 0.030 (S_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: 42 Temperature: 1.285714 Total energy: -136.287096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.287096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.472047 (E_RNA) where: Base-Base interactions energy: -63.213 where: short stacking energy: -29.576 Base-Backbone interact. energy: -0.187 local terms energy: -73.072457 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: 3.000 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -110.284430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.284430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.704017 (E_RNA) where: Base-Base interactions energy: -37.567 where: short stacking energy: -35.610 Base-Backbone interact. energy: -0.705 local terms energy: -78.432361 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -2.531 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -287.529327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.529327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.548915 (E_RNA) where: Base-Base interactions energy: -167.748 where: short stacking energy: -113.106 Base-Backbone interact. energy: -0.546 local terms energy: -119.254910 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -233.694059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.694059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.842382 (E_RNA) where: Base-Base interactions energy: -119.897 where: short stacking energy: -79.486 Base-Backbone interact. energy: -0.080 local terms energy: -113.864916 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -13.823 Dist. restrs. and SS energy: 0.148 (S_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: 43 Temperature: 1.028571 Total energy: -189.591832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.591832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.651877 (E_RNA) where: Base-Base interactions energy: -83.988 where: short stacking energy: -54.014 Base-Backbone interact. energy: -0.438 local terms energy: -105.225368 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -213.243852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.243852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.309342 (E_RNA) where: Base-Base interactions energy: -116.940 where: short stacking energy: -74.085 Base-Backbone interact. energy: -0.425 local terms energy: -95.943841 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -15.760 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.157143 Total energy: -128.621225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.621225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.468575 (E_RNA) where: Base-Base interactions energy: -40.967 where: short stacking energy: -26.653 Base-Backbone interact. energy: -0.786 local terms energy: -92.715110 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: 3.186 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -161.193130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.193130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.321701 (E_RNA) where: Base-Base interactions energy: -68.714 where: short stacking energy: -43.476 Base-Backbone interact. energy: -0.691 local terms energy: -91.916673 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: 0.129 (S_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: 43 Temperature: 1.285714 Total energy: -147.593811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.593811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.662442 (E_RNA) where: Base-Base interactions energy: -74.973 where: short stacking energy: -50.288 Base-Backbone interact. energy: -0.283 local terms energy: -72.406780 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -4.632 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -107.340920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.340920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.363065 (E_RNA) where: Base-Base interactions energy: -33.481 where: short stacking energy: -21.299 Base-Backbone interact. energy: -0.953 local terms energy: -73.929544 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: 6.724 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -294.092490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.092490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.092490 (E_RNA) where: Base-Base interactions energy: -155.806 where: short stacking energy: -101.107 Base-Backbone interact. energy: -0.422 local terms energy: -137.865136 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -33.512 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: 1 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -237.860843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.860843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.875262 (E_RNA) where: Base-Base interactions energy: -120.981 where: short stacking energy: -82.206 Base-Backbone interact. energy: -0.105 local terms energy: -116.789251 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -247.279229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.279229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.279229 (E_RNA) where: Base-Base interactions energy: -130.318 where: short stacking energy: -91.100 Base-Backbone interact. energy: 0.107 local terms energy: -117.068187 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -185.178860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.178860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.225165 (E_RNA) where: Base-Base interactions energy: -81.956 where: short stacking energy: -47.985 Base-Backbone interact. energy: -0.701 local terms energy: -102.568276 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -169.492440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.492440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.492440 (E_RNA) where: Base-Base interactions energy: -85.966 where: short stacking energy: -47.689 Base-Backbone interact. energy: -0.525 local terms energy: -83.001427 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -129.384865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.384865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.233319 (E_RNA) where: Base-Base interactions energy: -52.410 where: short stacking energy: -29.784 Base-Backbone interact. energy: -0.418 local terms energy: -79.405701 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: 2.354 Dist. restrs. and SS energy: 2.848 (S_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: 44 Temperature: 1.285714 Total energy: -165.161648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.161648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.487247 (E_RNA) where: Base-Base interactions energy: -73.364 where: short stacking energy: -47.878 Base-Backbone interact. energy: 0.961 local terms energy: -93.084525 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -131.504174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.504174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.847016 (E_RNA) where: Base-Base interactions energy: -51.180 where: short stacking energy: -30.373 Base-Backbone interact. energy: -0.459 local terms energy: -80.207813 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: 2.723 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -282.388494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.388494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.388494 (E_RNA) where: Base-Base interactions energy: -151.187 where: short stacking energy: -93.699 Base-Backbone interact. energy: 0.876 local terms energy: -132.077429 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -234.292196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.292196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.352654 (E_RNA) where: Base-Base interactions energy: -131.421 where: short stacking energy: -91.287 Base-Backbone interact. energy: -0.124 local terms energy: -102.807847 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 0.060 (S_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: 45 Temperature: 1.028571 Total energy: -201.929725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.929725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.934164 (E_RNA) where: Base-Base interactions energy: -111.039 where: short stacking energy: -80.639 Base-Backbone interact. energy: -0.171 local terms energy: -90.723855 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -170.240607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.240607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.282368 (E_RNA) where: Base-Base interactions energy: -87.918 where: short stacking energy: -54.196 Base-Backbone interact. energy: -0.740 local terms energy: -81.624144 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -5.488 Dist. restrs. and SS energy: 0.042 (S_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: 45 Temperature: 1.157143 Total energy: -194.806120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.806120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.806120 (E_RNA) where: Base-Base interactions energy: -97.007 where: short stacking energy: -68.152 Base-Backbone interact. energy: 1.664 local terms energy: -99.462875 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -138.652796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.652796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.651603 (E_RNA) where: Base-Base interactions energy: -40.110 where: short stacking energy: -33.662 Base-Backbone interact. energy: -0.802 local terms energy: -100.740084 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 2.999 (S_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: 45 Temperature: 1.285714 Total energy: -132.253994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.253994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.680986 (E_RNA) where: Base-Base interactions energy: -49.465 where: short stacking energy: -30.051 Base-Backbone interact. energy: -0.612 local terms energy: -82.604387 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: 2.558 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -104.503317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.503317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.364183 (E_RNA) where: Base-Base interactions energy: -39.096 where: short stacking energy: -34.097 Base-Backbone interact. energy: 1.157 local terms energy: -72.425159 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: 0.466 Dist. restrs. and SS energy: 5.861 (S_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: 46 Temperature: 0.900000 Total energy: -267.768719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.768719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.791305 (E_RNA) where: Base-Base interactions energy: -150.597 where: short stacking energy: -100.634 Base-Backbone interact. energy: -0.510 local terms energy: -116.684343 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.023 (S_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: 46 Temperature: 0.964286 Total energy: -260.857763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.857763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.040643 (E_RNA) where: Base-Base interactions energy: -139.664 where: short stacking energy: -92.945 Base-Backbone interact. energy: 0.105 local terms energy: -121.482179 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -191.814731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.814731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.911180 (E_RNA) where: Base-Base interactions energy: -92.967 where: short stacking energy: -51.151 Base-Backbone interact. energy: -0.959 local terms energy: -97.984621 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -1.716 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -204.348118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.348118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.348118 (E_RNA) where: Base-Base interactions energy: -105.420 where: short stacking energy: -72.960 Base-Backbone interact. energy: -0.190 local terms energy: -98.738225 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -189.628605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.628605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.628605 (E_RNA) where: Base-Base interactions energy: -100.666 where: short stacking energy: -68.554 Base-Backbone interact. energy: -0.351 local terms energy: -88.611881 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -125.340612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.340612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.954801 (E_RNA) where: Base-Base interactions energy: -41.938 where: short stacking energy: -31.084 Base-Backbone interact. energy: 0.211 local terms energy: -87.227502 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -2.957 Dist. restrs. and SS energy: 3.614 (S_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: 46 Temperature: 1.285714 Total energy: -191.587806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.587806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.587806 (E_RNA) where: Base-Base interactions energy: -102.829 where: short stacking energy: -64.356 Base-Backbone interact. energy: 1.120 local terms energy: -89.878493 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -9.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -111.032805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.032805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.488539 (E_RNA) where: Base-Base interactions energy: -41.456 where: short stacking energy: -27.707 Base-Backbone interact. energy: -0.541 local terms energy: -72.491883 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: 2.353 Dist. restrs. and SS energy: 3.456 (S_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: 47 Temperature: 0.900000 Total energy: -264.664714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.664714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.673259 (E_RNA) where: Base-Base interactions energy: -146.648 where: short stacking energy: -95.566 Base-Backbone interact. energy: -0.443 local terms energy: -117.582444 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -15.635 Dist. restrs. and SS energy: 0.009 (S_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: 47 Temperature: 0.964286 Total energy: -265.168474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.168474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.176413 (E_RNA) where: Base-Base interactions energy: -141.114 where: short stacking energy: -92.895 Base-Backbone interact. energy: -0.190 local terms energy: -123.871969 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -194.266284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.266284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.293166 (E_RNA) where: Base-Base interactions energy: -97.485 where: short stacking energy: -68.084 Base-Backbone interact. energy: -1.095 local terms energy: -95.713036 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -8.001 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -212.546851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.546851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.633141 (E_RNA) where: Base-Base interactions energy: -97.779 where: short stacking energy: -75.430 Base-Backbone interact. energy: -0.277 local terms energy: -114.576368 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 0.086 (S_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: 47 Temperature: 1.157143 Total energy: -191.343385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.343385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.374774 (E_RNA) where: Base-Base interactions energy: -89.334 where: short stacking energy: -64.918 Base-Backbone interact. energy: 1.703 local terms energy: -103.743598 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 0.031 (S_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: 47 Temperature: 1.221429 Total energy: -126.671323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.671323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.193560 (E_RNA) where: Base-Base interactions energy: -50.165 where: short stacking energy: -38.194 Base-Backbone interact. energy: -0.520 local terms energy: -76.508515 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: 2.810 Dist. restrs. and SS energy: 0.522 (S_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: 47 Temperature: 1.285714 Total energy: -108.289768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.289768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.696616 (E_RNA) where: Base-Base interactions energy: -36.995 where: short stacking energy: -24.236 Base-Backbone interact. energy: -0.957 local terms energy: -75.745318 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: 4.629 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -121.732129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.732129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.161220 (E_RNA) where: Base-Base interactions energy: -47.795 where: short stacking energy: -23.443 Base-Backbone interact. energy: -0.407 local terms energy: -75.959366 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: 1.601 Dist. restrs. and SS energy: 2.429 (S_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: 48 Temperature: 0.900000 Total energy: -276.807407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.807407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.807407 (E_RNA) where: Base-Base interactions energy: -153.299 where: short stacking energy: -90.475 Base-Backbone interact. energy: -0.639 local terms energy: -122.869071 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -17.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -246.079501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.079501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.079501 (E_RNA) where: Base-Base interactions energy: -135.249 where: short stacking energy: -89.210 Base-Backbone interact. energy: -0.134 local terms energy: -110.697133 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -203.745038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.745038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.755247 (E_RNA) where: Base-Base interactions energy: -101.691 where: short stacking energy: -59.342 Base-Backbone interact. energy: -0.337 local terms energy: -101.726852 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -5.774 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -202.705701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.705701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.761542 (E_RNA) where: Base-Base interactions energy: -103.181 where: short stacking energy: -70.018 Base-Backbone interact. energy: 0.762 local terms energy: -100.342415 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 0.056 (S_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: 48 Temperature: 1.157143 Total energy: -173.048060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.048060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.049413 (E_RNA) where: Base-Base interactions energy: -83.648 where: short stacking energy: -53.535 Base-Backbone interact. energy: -0.245 local terms energy: -89.156424 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -0.870 Dist. restrs. and SS energy: 0.001 (S_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: 48 Temperature: 1.221429 Total energy: -147.266752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.266752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.412826 (E_RNA) where: Base-Base interactions energy: -57.481 where: short stacking energy: -56.683 Base-Backbone interact. energy: -1.254 local terms energy: -91.677884 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -8.706 Dist. restrs. and SS energy: 3.146 (S_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: 48 Temperature: 1.285714 Total energy: -113.633428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.633428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.431750 (E_RNA) where: Base-Base interactions energy: -52.917 where: short stacking energy: -34.897 Base-Backbone interact. energy: 1.436 local terms energy: -66.951020 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -93.704589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.704589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.848702 (E_RNA) where: Base-Base interactions energy: -35.139 where: short stacking energy: -18.779 Base-Backbone interact. energy: -0.112 local terms energy: -58.598406 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -10.324 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: 9.357 Dist. restrs. and SS energy: 0.144 (S_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: 49 Temperature: 0.900000 Total energy: -286.344864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.344864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.344864 (E_RNA) where: Base-Base interactions energy: -162.755 where: short stacking energy: -82.947 Base-Backbone interact. energy: 0.016 local terms energy: -123.605352 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -20.873 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: 8 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -259.696218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.696218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.769594 (E_RNA) where: Base-Base interactions energy: -136.320 where: short stacking energy: -85.693 Base-Backbone interact. energy: 0.003 local terms energy: -123.452899 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -204.312991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.312991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.312991 (E_RNA) where: Base-Base interactions energy: -104.112 where: short stacking energy: -58.977 Base-Backbone interact. energy: 0.513 local terms energy: -100.713464 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -14.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -206.082527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.082527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.087791 (E_RNA) where: Base-Base interactions energy: -97.523 where: short stacking energy: -71.299 Base-Backbone interact. energy: -0.136 local terms energy: -108.429475 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -15.063 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -176.299776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.299776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.299776 (E_RNA) where: Base-Base interactions energy: -79.938 where: short stacking energy: -47.938 Base-Backbone interact. energy: 0.529 local terms energy: -96.890953 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -9.580 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: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -133.491084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.491084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.043365 (E_RNA) where: Base-Base interactions energy: -47.651 where: short stacking energy: -29.996 Base-Backbone interact. energy: -0.356 local terms energy: -87.035917 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -1.570 Dist. restrs. and SS energy: 1.552 (S_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: 49 Temperature: 1.285714 Total energy: -98.296772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.296772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.423908 (E_RNA) where: Base-Base interactions energy: -41.212 where: short stacking energy: -27.275 Base-Backbone interact. energy: -1.509 local terms energy: -59.702231 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: 9.774 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -93.154199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.154199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.649468 (E_RNA) where: Base-Base interactions energy: -24.075 where: short stacking energy: -12.028 Base-Backbone interact. energy: -0.252 local terms energy: -70.321884 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: 9.559 Dist. restrs. and SS energy: 1.495 (S_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: 50 Temperature: 0.900000 Total energy: -282.944566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.944566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.944566 (E_RNA) where: Base-Base interactions energy: -144.337 where: short stacking energy: -93.553 Base-Backbone interact. energy: -0.081 local terms energy: -138.526615 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -30.173 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: 2 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -283.064613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.064613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.093296 (E_RNA) where: Base-Base interactions energy: -163.805 where: short stacking energy: -87.323 Base-Backbone interact. energy: -1.066 local terms energy: -118.222498 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -214.968246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.968246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.968246 (E_RNA) where: Base-Base interactions energy: -109.439 where: short stacking energy: -61.045 Base-Backbone interact. energy: -0.382 local terms energy: -105.147393 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -204.680938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.680938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.763867 (E_RNA) where: Base-Base interactions energy: -91.176 where: short stacking energy: -66.400 Base-Backbone interact. energy: -0.231 local terms energy: -113.357676 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -10.101 Dist. restrs. and SS energy: 0.083 (S_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: 50 Temperature: 1.157143 Total energy: -127.262178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.262178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.360341 (E_RNA) where: Base-Base interactions energy: -43.605 where: short stacking energy: -40.872 Base-Backbone interact. energy: -0.317 local terms energy: -87.438932 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: 3.647 Dist. restrs. and SS energy: 4.098 (S_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: 50 Temperature: 1.221429 Total energy: -162.004944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.004944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.066592 (E_RNA) where: Base-Base interactions energy: -75.454 where: short stacking energy: -52.849 Base-Backbone interact. energy: -0.245 local terms energy: -86.367742 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -10.726 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -146.876751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.876751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.028490 (E_RNA) where: Base-Base interactions energy: -62.573 where: short stacking energy: -44.624 Base-Backbone interact. energy: 4.057 local terms energy: -88.512587 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.152 (S_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: 50 Temperature: 1.350000 Total energy: -100.797276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.797276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.112955 (E_RNA) where: Base-Base interactions energy: -33.618 where: short stacking energy: -20.632 Base-Backbone interact. energy: 0.330 local terms energy: -69.825152 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: 9.448 Dist. restrs. and SS energy: 2.316 (S_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: 51 Temperature: 0.900000 Total energy: -297.494430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.494430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.716787 (E_RNA) where: Base-Base interactions energy: -162.889 where: short stacking energy: -110.819 Base-Backbone interact. energy: -2.578 local terms energy: -132.250392 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: 0.222 (S_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: 51 Temperature: 0.964286 Total energy: -273.352344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.352344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.417361 (E_RNA) where: Base-Base interactions energy: -156.938 where: short stacking energy: -79.621 Base-Backbone interact. energy: -0.586 local terms energy: -115.893136 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -16.672 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -232.587102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.587102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.640515 (E_RNA) where: Base-Base interactions energy: -123.577 where: short stacking energy: -75.460 Base-Backbone interact. energy: -1.613 local terms energy: -107.450853 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -17.248 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -213.559587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.559587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.604209 (E_RNA) where: Base-Base interactions energy: -94.938 where: short stacking energy: -72.855 Base-Backbone interact. energy: -0.656 local terms energy: -118.010367 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -147.083006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.083006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.170452 (E_RNA) where: Base-Base interactions energy: -54.887 where: short stacking energy: -45.134 Base-Backbone interact. energy: 1.071 local terms energy: -96.354989 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -6.774 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -141.530473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.530473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.582061 (E_RNA) where: Base-Base interactions energy: -59.017 where: short stacking energy: -43.905 Base-Backbone interact. energy: -1.179 local terms energy: -81.386828 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -5.321 Dist. restrs. and SS energy: 0.052 (S_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: 51 Temperature: 1.285714 Total energy: -167.515699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.515699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.571626 (E_RNA) where: Base-Base interactions energy: -73.353 where: short stacking energy: -55.477 Base-Backbone interact. energy: -0.154 local terms energy: -94.064345 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -13.483 Dist. restrs. and SS energy: 0.056 (S_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: 1.350000 Total energy: -88.045069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.045069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.538777 (E_RNA) where: Base-Base interactions energy: -31.365 where: short stacking energy: -21.567 Base-Backbone interact. energy: 4.378 local terms energy: -63.551563 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: 6.475 Dist. restrs. and SS energy: 2.494 (S_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: -290.392371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.392371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.392371 (E_RNA) where: Base-Base interactions energy: -176.780 where: short stacking energy: -95.638 Base-Backbone interact. energy: -0.382 local terms energy: -113.230821 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -288.696302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.696302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.744917 (E_RNA) where: Base-Base interactions energy: -155.813 where: short stacking energy: -105.754 Base-Backbone interact. energy: -0.496 local terms energy: -132.435992 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -238.986920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.986920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.986920 (E_RNA) where: Base-Base interactions energy: -122.326 where: short stacking energy: -78.617 Base-Backbone interact. energy: 0.894 local terms energy: -117.555505 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -19.709 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: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -217.262601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.262601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.268858 (E_RNA) where: Base-Base interactions energy: -112.450 where: short stacking energy: -83.965 Base-Backbone interact. energy: -0.210 local terms energy: -104.609613 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -19.585 Dist. restrs. and SS energy: 0.006 (S_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: 1.157143 Total energy: -141.830261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.830261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.151413 (E_RNA) where: Base-Base interactions energy: -62.760 where: short stacking energy: -41.431 Base-Backbone interact. energy: -0.028 local terms energy: -81.363803 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -1.868 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.221429 Total energy: -173.446506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.446506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.446506 (E_RNA) where: Base-Base interactions energy: -73.513 where: short stacking energy: -51.349 Base-Backbone interact. energy: -0.153 local terms energy: -99.781068 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -13.942 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: 7 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -176.183200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.183200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.240852 (E_RNA) where: Base-Base interactions energy: -88.458 where: short stacking energy: -58.290 Base-Backbone interact. energy: -0.822 local terms energy: -86.960648 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -9.548 Dist. restrs. and SS energy: 0.058 (S_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: 1.350000 Total energy: -121.039112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.039112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.874113 (E_RNA) where: Base-Base interactions energy: -57.918 where: short stacking energy: -30.983 Base-Backbone interact. energy: 0.132 local terms energy: -65.088767 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -4.663 tors. eta vs tors. theta energy: 1.552 Dist. restrs. and SS energy: 1.835 (S_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: -276.864540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.864540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.870358 (E_RNA) where: Base-Base interactions energy: -155.677 where: short stacking energy: -91.608 Base-Backbone interact. energy: -0.355 local terms energy: -120.838383 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -249.392859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.392859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.392859 (E_RNA) where: Base-Base interactions energy: -136.051 where: short stacking energy: -96.286 Base-Backbone interact. energy: -0.444 local terms energy: -112.897800 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -19.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -250.167312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.167312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.178844 (E_RNA) where: Base-Base interactions energy: -128.820 where: short stacking energy: -81.749 Base-Backbone interact. energy: -0.300 local terms energy: -121.058930 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -212.884180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.884180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.884180 (E_RNA) where: Base-Base interactions energy: -110.697 where: short stacking energy: -74.412 Base-Backbone interact. energy: -0.112 local terms energy: -102.075134 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -137.670842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.670842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.450122 (E_RNA) where: Base-Base interactions energy: -58.997 where: short stacking energy: -41.805 Base-Backbone interact. energy: -0.419 local terms energy: -82.033239 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -7.753 Dist. restrs. and SS energy: 3.779 (S_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: 53 Temperature: 1.221429 Total energy: -185.231517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.231517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.232484 (E_RNA) where: Base-Base interactions energy: -87.730 where: short stacking energy: -63.211 Base-Backbone interact. energy: -0.293 local terms energy: -97.209826 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -10.385 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -164.866972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.866972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.947688 (E_RNA) where: Base-Base interactions energy: -72.416 where: short stacking energy: -43.825 Base-Backbone interact. energy: -1.188 local terms energy: -91.343351 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -9.268 Dist. restrs. and SS energy: 0.081 (S_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: 53 Temperature: 1.350000 Total energy: -126.081222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.081222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.100190 (E_RNA) where: Base-Base interactions energy: -64.309 where: short stacking energy: -43.823 Base-Backbone interact. energy: -0.367 local terms energy: -61.424171 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -3.309 tors. eta vs tors. theta energy: 2.498 Dist. restrs. and SS energy: 0.019 (S_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: 54 Temperature: 0.900000 Total energy: -286.735070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.735070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.754845 (E_RNA) where: Base-Base interactions energy: -164.256 where: short stacking energy: -92.680 Base-Backbone interact. energy: 3.443 local terms energy: -125.941610 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -233.747570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.747570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.755037 (E_RNA) where: Base-Base interactions energy: -124.125 where: short stacking energy: -73.300 Base-Backbone interact. energy: -0.234 local terms energy: -109.396441 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -12.862 Dist. restrs. and SS energy: 0.007 (S_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: 54 Temperature: 1.028571 Total energy: -199.892374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.892374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.892374 (E_RNA) where: Base-Base interactions energy: -105.469 where: short stacking energy: -78.505 Base-Backbone interact. energy: -0.377 local terms energy: -94.045826 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -11.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -229.532040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.532040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.532040 (E_RNA) where: Base-Base interactions energy: -119.271 where: short stacking energy: -73.530 Base-Backbone interact. energy: -0.255 local terms energy: -110.005964 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -16.727 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: 54 Temperature: 1.157143 Total energy: -195.128814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.128814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.162745 (E_RNA) where: Base-Base interactions energy: -86.683 where: short stacking energy: -58.041 Base-Backbone interact. energy: 0.015 local terms energy: -108.495465 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -14.221 Dist. restrs. and SS energy: 0.034 (S_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: 54 Temperature: 1.221429 Total energy: -134.301663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.301663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.799454 (E_RNA) where: Base-Base interactions energy: -64.623 where: short stacking energy: -46.935 Base-Backbone interact. energy: -1.302 local terms energy: -73.873646 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -1.967 Dist. restrs. and SS energy: 5.498 (S_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: 54 Temperature: 1.285714 Total energy: -155.835432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.835432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.004533 (E_RNA) where: Base-Base interactions energy: -61.934 where: short stacking energy: -40.156 Base-Backbone interact. energy: -0.695 local terms energy: -93.375653 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -3.450 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -148.892494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.892494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.954621 (E_RNA) where: Base-Base interactions energy: -78.454 where: short stacking energy: -53.612 Base-Backbone interact. energy: 0.362 local terms energy: -70.861939 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -4.168 Dist. restrs. and SS energy: 0.062 (S_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: 55 Temperature: 0.900000 Total energy: -285.693170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.693170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.693170 (E_RNA) where: Base-Base interactions energy: -158.996 where: short stacking energy: -91.690 Base-Backbone interact. energy: 1.060 local terms energy: -127.757199 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -243.418923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.418923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.528644 (E_RNA) where: Base-Base interactions energy: -127.549 where: short stacking energy: -93.268 Base-Backbone interact. energy: -0.021 local terms energy: -115.959256 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 0.110 (S_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: 55 Temperature: 1.028571 Total energy: -220.131274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.131274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.284584 (E_RNA) where: Base-Base interactions energy: -112.732 where: short stacking energy: -77.178 Base-Backbone interact. energy: -0.574 local terms energy: -106.977854 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -221.131447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.131447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.173166 (E_RNA) where: Base-Base interactions energy: -115.772 where: short stacking energy: -72.337 Base-Backbone interact. energy: 0.018 local terms energy: -105.419476 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -15.825 Dist. restrs. and SS energy: 0.042 (S_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: 55 Temperature: 1.157143 Total energy: -167.591527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.591527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.591527 (E_RNA) where: Base-Base interactions energy: -77.307 where: short stacking energy: -51.067 Base-Backbone interact. energy: 0.312 local terms energy: -90.596919 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -147.539019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.539019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.703935 (E_RNA) where: Base-Base interactions energy: -67.540 where: short stacking energy: -45.162 Base-Backbone interact. energy: -0.518 local terms energy: -79.645698 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -4.656 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: 0.165 (S_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: 55 Temperature: 1.285714 Total energy: -117.478136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.478136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.468305 (E_RNA) where: Base-Base interactions energy: -35.554 where: short stacking energy: -29.985 Base-Backbone interact. energy: 1.664 local terms energy: -85.578676 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: 0.466 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -148.579740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.579740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.662200 (E_RNA) where: Base-Base interactions energy: -55.999 where: short stacking energy: -32.679 Base-Backbone interact. energy: -0.427 local terms energy: -92.236629 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -1.957 Dist. restrs. and SS energy: 0.082 (S_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: -287.532914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.532914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.934924 (E_RNA) where: Base-Base interactions energy: -166.201 where: short stacking energy: -101.373 Base-Backbone interact. energy: -0.375 local terms energy: -121.359245 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -22.234 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -244.511199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.511199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.511199 (E_RNA) where: Base-Base interactions energy: -131.218 where: short stacking energy: -97.377 Base-Backbone interact. energy: -0.404 local terms energy: -112.889415 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -20.237 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: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -238.308217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.308217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.308217 (E_RNA) where: Base-Base interactions energy: -125.015 where: short stacking energy: -79.410 Base-Backbone interact. energy: 1.266 local terms energy: -114.559341 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -215.484778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.484778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.484778 (E_RNA) where: Base-Base interactions energy: -105.645 where: short stacking energy: -74.074 Base-Backbone interact. energy: -1.250 local terms energy: -108.590072 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -18.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -161.703853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.703853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.756530 (E_RNA) where: Base-Base interactions energy: -63.255 where: short stacking energy: -39.948 Base-Backbone interact. energy: -0.078 local terms energy: -98.422768 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -8.108 Dist. restrs. and SS energy: 0.053 (S_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: 56 Temperature: 1.221429 Total energy: -157.005182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.005182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.074566 (E_RNA) where: Base-Base interactions energy: -71.266 where: short stacking energy: -45.435 Base-Backbone interact. energy: -0.281 local terms energy: -85.527972 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: 3.354 Dist. restrs. and SS energy: 0.069 (S_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: 56 Temperature: 1.285714 Total energy: -115.548559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.548559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.983227 (E_RNA) where: Base-Base interactions energy: -42.815 where: short stacking energy: -25.449 Base-Backbone interact. energy: -0.439 local terms energy: -72.729977 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: 3.249 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -133.726936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.726936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.730989 (E_RNA) where: Base-Base interactions energy: -66.322 where: short stacking energy: -42.611 Base-Backbone interact. energy: -0.538 local terms energy: -66.871135 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: 2.307 Dist. restrs. and SS energy: 0.004 (S_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: -294.354416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.354416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.354416 (E_RNA) where: Base-Base interactions energy: -173.585 where: short stacking energy: -96.820 Base-Backbone interact. energy: -0.658 local terms energy: -120.112029 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -21.126 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: 8 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -263.569411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.569411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.601808 (E_RNA) where: Base-Base interactions energy: -142.727 where: short stacking energy: -93.680 Base-Backbone interact. energy: 0.088 local terms energy: -120.963135 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -233.865898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.865898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.877262 (E_RNA) where: Base-Base interactions energy: -120.548 where: short stacking energy: -69.319 Base-Backbone interact. energy: -0.957 local terms energy: -112.372380 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -17.925 Dist. restrs. and SS energy: 0.011 (S_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: 57 Temperature: 1.092857 Total energy: -227.836733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.836733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.925147 (E_RNA) where: Base-Base interactions energy: -112.686 where: short stacking energy: -85.312 Base-Backbone interact. energy: -0.523 local terms energy: -114.716132 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -174.532813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.532813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.532813 (E_RNA) where: Base-Base interactions energy: -88.031 where: short stacking energy: -47.628 Base-Backbone interact. energy: -0.281 local terms energy: -86.221404 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -4.575 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: 5 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -165.009633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.009633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.009633 (E_RNA) where: Base-Base interactions energy: -68.648 where: short stacking energy: -40.782 Base-Backbone interact. energy: -0.382 local terms energy: -95.979258 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -15.770 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: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -162.257668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.257668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.261704 (E_RNA) where: Base-Base interactions energy: -88.518 where: short stacking energy: -57.555 Base-Backbone interact. energy: 0.498 local terms energy: -74.242540 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -3.061 tors. eta vs tors. theta energy: -4.357 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -134.648643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.648643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.648643 (E_RNA) where: Base-Base interactions energy: -62.527 where: short stacking energy: -36.281 Base-Backbone interact. energy: 0.129 local terms energy: -72.250200 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: 1.770 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: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -284.710100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.710100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.729357 (E_RNA) where: Base-Base interactions energy: -154.127 where: short stacking energy: -109.971 Base-Backbone interact. energy: 0.234 local terms energy: -130.836491 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 0.019 (S_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: 58 Temperature: 0.964286 Total energy: -300.341075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.341075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.341075 (E_RNA) where: Base-Base interactions energy: -175.684 where: short stacking energy: -93.377 Base-Backbone interact. energy: -0.630 local terms energy: -124.027273 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -242.907457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.907457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.907457 (E_RNA) where: Base-Base interactions energy: -126.048 where: short stacking energy: -97.554 Base-Backbone interact. energy: -0.197 local terms energy: -116.661739 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -211.481355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.481355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.481811 (E_RNA) where: Base-Base interactions energy: -99.021 where: short stacking energy: -64.243 Base-Backbone interact. energy: -0.532 local terms energy: -111.928619 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -18.418 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: 3 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -170.563484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.563484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.650728 (E_RNA) where: Base-Base interactions energy: -83.527 where: short stacking energy: -52.911 Base-Backbone interact. energy: -0.523 local terms energy: -86.600380 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -9.956 Dist. restrs. and SS energy: 0.087 (S_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: 58 Temperature: 1.221429 Total energy: -150.911787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.911787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.953324 (E_RNA) where: Base-Base interactions energy: -61.369 where: short stacking energy: -35.578 Base-Backbone interact. energy: -0.509 local terms energy: -89.074999 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -3.987 Dist. restrs. and SS energy: 0.042 (S_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: 58 Temperature: 1.285714 Total energy: -165.956663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.956663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.956663 (E_RNA) where: Base-Base interactions energy: -77.867 where: short stacking energy: -50.507 Base-Backbone interact. energy: -0.599 local terms energy: -87.491273 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -8.891 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -120.324799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.324799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.324799 (E_RNA) where: Base-Base interactions energy: -53.848 where: short stacking energy: -27.421 Base-Backbone interact. energy: 0.064 local terms energy: -66.540976 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: 3.443 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -295.679475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.679475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.750787 (E_RNA) where: Base-Base interactions energy: -162.867 where: short stacking energy: -104.633 Base-Backbone interact. energy: -1.620 local terms energy: -131.263148 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -28.683 Dist. restrs. and SS energy: 0.071 (S_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: 59 Temperature: 0.964286 Total energy: -278.382608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.382608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.382608 (E_RNA) where: Base-Base interactions energy: -158.374 where: short stacking energy: -103.437 Base-Backbone interact. energy: 0.247 local terms energy: -120.255638 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -19.469 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: 1 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -214.287365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.287365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.291540 (E_RNA) where: Base-Base interactions energy: -109.411 where: short stacking energy: -82.333 Base-Backbone interact. energy: -0.257 local terms energy: -104.623682 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -15.377 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -173.714379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.714379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.769289 (E_RNA) where: Base-Base interactions energy: -79.014 where: short stacking energy: -48.744 Base-Backbone interact. energy: -0.637 local terms energy: -94.117711 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -5.793 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -189.287384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.287384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.310779 (E_RNA) where: Base-Base interactions energy: -93.896 where: short stacking energy: -45.371 Base-Backbone interact. energy: -0.341 local terms energy: -95.073731 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: 0.023 (S_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: 59 Temperature: 1.221429 Total energy: -159.726686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.726686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.802362 (E_RNA) where: Base-Base interactions energy: -68.712 where: short stacking energy: -43.631 Base-Backbone interact. energy: 1.418 local terms energy: -92.508224 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -6.768 Dist. restrs. and SS energy: 0.076 (S_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: 59 Temperature: 1.285714 Total energy: -187.989451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.989451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.014448 (E_RNA) where: Base-Base interactions energy: -79.644 where: short stacking energy: -54.312 Base-Backbone interact. energy: -0.474 local terms energy: -107.896028 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -11.174 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -126.563773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.563773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.617090 (E_RNA) where: Base-Base interactions energy: -52.180 where: short stacking energy: -35.933 Base-Backbone interact. energy: 1.875 local terms energy: -76.312002 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: 1.836 Dist. restrs. and SS energy: 0.053 (S_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: -286.487436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.487436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.523255 (E_RNA) where: Base-Base interactions energy: -164.399 where: short stacking energy: -99.344 Base-Backbone interact. energy: -0.769 local terms energy: -121.355284 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 0.036 (S_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: 60 Temperature: 0.964286 Total energy: -275.223284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.223284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.241563 (E_RNA) where: Base-Base interactions energy: -151.591 where: short stacking energy: -99.678 Base-Backbone interact. energy: -0.922 local terms energy: -122.728502 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 0.018 (S_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: 60 Temperature: 1.028571 Total energy: -201.555793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.555793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.661502 (E_RNA) where: Base-Base interactions energy: -98.499 where: short stacking energy: -72.090 Base-Backbone interact. energy: -0.330 local terms energy: -102.832397 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -15.790 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -208.500991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.500991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.500991 (E_RNA) where: Base-Base interactions energy: -117.122 where: short stacking energy: -69.236 Base-Backbone interact. energy: -0.387 local terms energy: -90.991154 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -1.876 tors. eta vs tors. theta energy: -18.119 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: 60 Temperature: 1.157143 Total energy: -182.631761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.631761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.631761 (E_RNA) where: Base-Base interactions energy: -96.537 where: short stacking energy: -50.491 Base-Backbone interact. energy: -0.481 local terms energy: -85.613665 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -6.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -180.123702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.123702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.142978 (E_RNA) where: Base-Base interactions energy: -82.970 where: short stacking energy: -51.416 Base-Backbone interact. energy: 0.358 local terms energy: -97.530674 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -9.302 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -137.885434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.885434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.093933 (E_RNA) where: Base-Base interactions energy: -60.248 where: short stacking energy: -40.862 Base-Backbone interact. energy: -0.340 local terms energy: -77.506148 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: 2.847 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -131.507285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.507285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.509746 (E_RNA) where: Base-Base interactions energy: -49.748 where: short stacking energy: -25.891 Base-Backbone interact. energy: 0.326 local terms energy: -82.087699 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: 2.010 Dist. restrs. and SS energy: 0.002 (S_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: -296.091915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.091915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.193923 (E_RNA) where: Base-Base interactions energy: -171.297 where: short stacking energy: -109.370 Base-Backbone interact. energy: -0.670 local terms energy: -124.227458 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.102 (S_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: 61 Temperature: 0.964286 Total energy: -255.355128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.355128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.431561 (E_RNA) where: Base-Base interactions energy: -147.030 where: short stacking energy: -82.383 Base-Backbone interact. energy: -0.222 local terms energy: -108.179722 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 0.076 (S_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: 61 Temperature: 1.028571 Total energy: -204.073906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.073906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.073906 (E_RNA) where: Base-Base interactions energy: -98.309 where: short stacking energy: -69.773 Base-Backbone interact. energy: -0.478 local terms energy: -105.287421 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -10.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -188.385340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.385340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.385340 (E_RNA) where: Base-Base interactions energy: -82.346 where: short stacking energy: -54.327 Base-Backbone interact. energy: -0.423 local terms energy: -105.615963 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -10.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -184.230125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.230125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.254631 (E_RNA) where: Base-Base interactions energy: -89.709 where: short stacking energy: -42.404 Base-Backbone interact. energy: -0.331 local terms energy: -94.214908 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -4.819 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -144.660340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.660340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.779551 (E_RNA) where: Base-Base interactions energy: -55.649 where: short stacking energy: -51.344 Base-Backbone interact. energy: -0.351 local terms energy: -89.779306 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -9.253 Dist. restrs. and SS energy: 1.119 (S_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: 61 Temperature: 1.285714 Total energy: -162.779629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.779629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.779629 (E_RNA) where: Base-Base interactions energy: -81.738 where: short stacking energy: -55.183 Base-Backbone interact. energy: -0.578 local terms energy: -80.463335 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -2.118 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -131.993542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.993542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.066425 (E_RNA) where: Base-Base interactions energy: -58.313 where: short stacking energy: -32.887 Base-Backbone interact. energy: 2.583 local terms energy: -76.335774 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -0.526 Dist. restrs. and SS energy: 0.073 (S_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: 62 Temperature: 0.900000 Total energy: -307.596495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.596495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.609409 (E_RNA) where: Base-Base interactions energy: -179.901 where: short stacking energy: -105.980 Base-Backbone interact. energy: -0.583 local terms energy: -127.125879 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 0.013 (S_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: 62 Temperature: 0.964286 Total energy: -260.972660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.972660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.972660 (E_RNA) where: Base-Base interactions energy: -151.358 where: short stacking energy: -98.173 Base-Backbone interact. energy: -1.289 local terms energy: -108.325829 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -23.698 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: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -201.233857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.233857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.238107 (E_RNA) where: Base-Base interactions energy: -90.914 where: short stacking energy: -65.540 Base-Backbone interact. energy: 0.175 local terms energy: -110.498919 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -15.471 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -192.943798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.943798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.954694 (E_RNA) where: Base-Base interactions energy: -84.536 where: short stacking energy: -58.880 Base-Backbone interact. energy: -0.776 local terms energy: -107.642970 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -11.205 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -182.485924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.485924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.505708 (E_RNA) where: Base-Base interactions energy: -84.886 where: short stacking energy: -52.339 Base-Backbone interact. energy: -0.139 local terms energy: -97.480772 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -0.334 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -138.587059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.587059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.500534 (E_RNA) where: Base-Base interactions energy: -51.444 where: short stacking energy: -28.818 Base-Backbone interact. energy: -0.269 local terms energy: -88.787661 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -3.071 Dist. restrs. and SS energy: 1.913 (S_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: 62 Temperature: 1.285714 Total energy: -142.152091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.152091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.152091 (E_RNA) where: Base-Base interactions energy: -61.915 where: short stacking energy: -38.423 Base-Backbone interact. energy: -0.202 local terms energy: -80.034872 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: 2.066 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -109.870057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.870057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.917748 (E_RNA) where: Base-Base interactions energy: -46.745 where: short stacking energy: -38.000 Base-Backbone interact. energy: 2.294 local terms energy: -69.466083 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: 0.573 Dist. restrs. and SS energy: 4.048 (S_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: 63 Temperature: 0.900000 Total energy: -303.264754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.264754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.264754 (E_RNA) where: Base-Base interactions energy: -175.656 where: short stacking energy: -100.320 Base-Backbone interact. energy: 0.149 local terms energy: -127.757679 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -23.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -267.834031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.834031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.901061 (E_RNA) where: Base-Base interactions energy: -152.341 where: short stacking energy: -90.806 Base-Backbone interact. energy: -0.399 local terms energy: -115.160468 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -24.729 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -206.385885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.385885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.385885 (E_RNA) where: Base-Base interactions energy: -100.008 where: short stacking energy: -71.520 Base-Backbone interact. energy: -0.378 local terms energy: -106.000363 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -203.673354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.673354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.692535 (E_RNA) where: Base-Base interactions energy: -96.852 where: short stacking energy: -73.105 Base-Backbone interact. energy: -0.144 local terms energy: -106.697370 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -16.443 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -172.687890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.687890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.687890 (E_RNA) where: Base-Base interactions energy: -80.824 where: short stacking energy: -47.381 Base-Backbone interact. energy: -1.701 local terms energy: -90.162523 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -149.245033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.245033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.549103 (E_RNA) where: Base-Base interactions energy: -57.771 where: short stacking energy: -46.364 Base-Backbone interact. energy: -0.682 local terms energy: -94.096870 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -8.401 Dist. restrs. and SS energy: 3.304 (S_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: 63 Temperature: 1.285714 Total energy: -150.134894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.134894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.157788 (E_RNA) where: Base-Base interactions energy: -69.051 where: short stacking energy: -42.169 Base-Backbone interact. energy: 1.492 local terms energy: -82.599251 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -110.984063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.984063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.134358 (E_RNA) where: Base-Base interactions energy: -42.347 where: short stacking energy: -34.119 Base-Backbone interact. energy: -0.887 local terms energy: -70.900175 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: 0.714 Dist. restrs. and SS energy: 3.150 (S_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: 64 Temperature: 0.900000 Total energy: -307.162602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.162602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.181775 (E_RNA) where: Base-Base interactions energy: -178.228 where: short stacking energy: -104.500 Base-Backbone interact. energy: 0.354 local terms energy: -129.308156 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 0.019 (S_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: 64 Temperature: 0.964286 Total energy: -284.926952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.926952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.987782 (E_RNA) where: Base-Base interactions energy: -166.686 where: short stacking energy: -92.193 Base-Backbone interact. energy: -1.763 local terms energy: -116.538918 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -211.422954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.422954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.422954 (E_RNA) where: Base-Base interactions energy: -97.840 where: short stacking energy: -72.643 Base-Backbone interact. energy: -0.806 local terms energy: -112.777360 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -13.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -205.186903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.186903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.186903 (E_RNA) where: Base-Base interactions energy: -111.867 where: short stacking energy: -84.192 Base-Backbone interact. energy: -0.320 local terms energy: -92.999643 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -17.569 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: 4 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -157.950623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.950623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.950623 (E_RNA) where: Base-Base interactions energy: -75.025 where: short stacking energy: -44.552 Base-Backbone interact. energy: -1.897 local terms energy: -81.028304 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -12.697 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: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -149.111671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.111671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.968681 (E_RNA) where: Base-Base interactions energy: -65.147 where: short stacking energy: -44.769 Base-Backbone interact. energy: 0.023 local terms energy: -84.844945 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -3.148 Dist. restrs. and SS energy: 0.857 (S_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: 64 Temperature: 1.285714 Total energy: -149.323107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.323107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.323107 (E_RNA) where: Base-Base interactions energy: -75.533 where: short stacking energy: -48.872 Base-Backbone interact. energy: -0.090 local terms energy: -73.700146 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: 0.845 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: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -136.360278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.360278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.360278 (E_RNA) where: Base-Base interactions energy: -52.839 where: short stacking energy: -31.106 Base-Backbone interact. energy: 0.145 local terms energy: -83.666442 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -4.450 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -312.575292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.575292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.575292 (E_RNA) where: Base-Base interactions energy: -179.100 where: short stacking energy: -105.224 Base-Backbone interact. energy: -0.279 local terms energy: -133.196700 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -27.627 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: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -257.714322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.714322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.718113 (E_RNA) where: Base-Base interactions energy: -144.246 where: short stacking energy: -79.251 Base-Backbone interact. energy: -0.106 local terms energy: -113.366497 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -208.233390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.233390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.546948 (E_RNA) where: Base-Base interactions energy: -92.509 where: short stacking energy: -76.113 Base-Backbone interact. energy: -0.186 local terms energy: -115.852206 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -17.243 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -180.529075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.529075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.602952 (E_RNA) where: Base-Base interactions energy: -79.881 where: short stacking energy: -55.144 Base-Backbone interact. energy: -0.538 local terms energy: -100.184166 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: 0.290 Dist. restrs. and SS energy: 0.074 (S_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: 65 Temperature: 1.157143 Total energy: -203.316229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.316229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.336251 (E_RNA) where: Base-Base interactions energy: -99.427 where: short stacking energy: -76.352 Base-Backbone interact. energy: -0.031 local terms energy: -103.878613 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.020 (S_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: 65 Temperature: 1.221429 Total energy: -156.416706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.416706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.416706 (E_RNA) where: Base-Base interactions energy: -68.492 where: short stacking energy: -37.239 Base-Backbone interact. energy: -0.465 local terms energy: -87.459965 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -15.467 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: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -142.480438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.480438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.280123 (E_RNA) where: Base-Base interactions energy: -58.136 where: short stacking energy: -47.851 Base-Backbone interact. energy: -0.717 local terms energy: -85.427774 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -5.195 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -141.526524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.526524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.552587 (E_RNA) where: Base-Base interactions energy: -59.399 where: short stacking energy: -31.967 Base-Backbone interact. energy: 1.101 local terms energy: -83.254638 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: 0.026 (S_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: -294.721808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.721808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.755879 (E_RNA) where: Base-Base interactions energy: -174.270 where: short stacking energy: -102.148 Base-Backbone interact. energy: -0.494 local terms energy: -119.991798 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 0.034 (S_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: 66 Temperature: 0.964286 Total energy: -253.325441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.325441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.340876 (E_RNA) where: Base-Base interactions energy: -140.579 where: short stacking energy: -74.852 Base-Backbone interact. energy: 0.356 local terms energy: -113.117599 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -17.147 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -219.850010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.850010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.864402 (E_RNA) where: Base-Base interactions energy: -108.375 where: short stacking energy: -81.937 Base-Backbone interact. energy: 0.572 local terms energy: -112.061010 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -179.170635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.170635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.170635 (E_RNA) where: Base-Base interactions energy: -78.437 where: short stacking energy: -52.128 Base-Backbone interact. energy: -0.249 local terms energy: -100.485007 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -3.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -170.611690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.611690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.629116 (E_RNA) where: Base-Base interactions energy: -78.185 where: short stacking energy: -47.791 Base-Backbone interact. energy: -0.442 local terms energy: -92.001318 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: 1.454 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -191.997716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.997716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.015457 (E_RNA) where: Base-Base interactions energy: -90.848 where: short stacking energy: -67.968 Base-Backbone interact. energy: 1.006 local terms energy: -102.173869 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 0.018 (S_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: 66 Temperature: 1.285714 Total energy: -154.801036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.801036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.801036 (E_RNA) where: Base-Base interactions energy: -69.080 where: short stacking energy: -43.824 Base-Backbone interact. energy: -0.729 local terms energy: -84.992900 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -12.425 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: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -132.940251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.940251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.181430 (E_RNA) where: Base-Base interactions energy: -49.444 where: short stacking energy: -34.827 Base-Backbone interact. energy: -0.667 local terms energy: -83.069863 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -2.669 Dist. restrs. and SS energy: 0.241 (S_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: -288.828595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.828595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.855399 (E_RNA) where: Base-Base interactions energy: -164.952 where: short stacking energy: -103.334 Base-Backbone interact. energy: 0.601 local terms energy: -124.504230 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -25.660 Dist. restrs. and SS energy: 0.027 (S_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: 0.964286 Total energy: -261.364941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.364941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.402426 (E_RNA) where: Base-Base interactions energy: -150.762 where: short stacking energy: -82.082 Base-Backbone interact. energy: -0.785 local terms energy: -109.855438 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -231.004006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.004006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.054755 (E_RNA) where: Base-Base interactions energy: -115.831 where: short stacking energy: -90.367 Base-Backbone interact. energy: -0.135 local terms energy: -115.088185 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -173.535968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.535968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.604585 (E_RNA) where: Base-Base interactions energy: -85.534 where: short stacking energy: -51.764 Base-Backbone interact. energy: -0.282 local terms energy: -87.788345 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.069 (S_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: 67 Temperature: 1.157143 Total energy: -174.710218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.710218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.710218 (E_RNA) where: Base-Base interactions energy: -85.701 where: short stacking energy: -59.266 Base-Backbone interact. energy: -0.538 local terms energy: -88.470765 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -10.752 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -153.391970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.391970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.391970 (E_RNA) where: Base-Base interactions energy: -66.091 where: short stacking energy: -40.797 Base-Backbone interact. energy: -0.598 local terms energy: -86.703329 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -7.802 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -182.394830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.394830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.394830 (E_RNA) where: Base-Base interactions energy: -85.356 where: short stacking energy: -58.590 Base-Backbone interact. energy: -0.167 local terms energy: -96.872345 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -12.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -105.457977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.457977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.911264 (E_RNA) where: Base-Base interactions energy: -41.208 where: short stacking energy: -23.395 Base-Backbone interact. energy: 2.060 local terms energy: -69.763305 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: 10.420 Dist. restrs. and SS energy: 3.453 (S_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: 68 Temperature: 0.900000 Total energy: -277.557966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.557966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.557966 (E_RNA) where: Base-Base interactions energy: -153.539 where: short stacking energy: -86.739 Base-Backbone interact. energy: 1.338 local terms energy: -125.356280 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -19.164 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: 2 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -287.061913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.061913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.127978 (E_RNA) where: Base-Base interactions energy: -156.421 where: short stacking energy: -86.092 Base-Backbone interact. energy: 2.288 local terms energy: -132.994966 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -207.984419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.984419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.984419 (E_RNA) where: Base-Base interactions energy: -98.402 where: short stacking energy: -68.831 Base-Backbone interact. energy: -0.334 local terms energy: -109.248334 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -14.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -204.532714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.532714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.007968 (E_RNA) where: Base-Base interactions energy: -103.539 where: short stacking energy: -74.102 Base-Backbone interact. energy: -0.943 local terms energy: -100.526733 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -9.839 Dist. restrs. and SS energy: 0.475 (S_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: 68 Temperature: 1.157143 Total energy: -174.581566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.581566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.607949 (E_RNA) where: Base-Base interactions energy: -85.151 where: short stacking energy: -56.959 Base-Backbone interact. energy: -0.443 local terms energy: -89.013943 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -6.054 Dist. restrs. and SS energy: 0.026 (S_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: 68 Temperature: 1.221429 Total energy: -154.523407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.523407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.530909 (E_RNA) where: Base-Base interactions energy: -73.117 where: short stacking energy: -48.320 Base-Backbone interact. energy: 0.830 local terms energy: -82.243781 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -0.765 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -174.368169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.368169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.368169 (E_RNA) where: Base-Base interactions energy: -86.776 where: short stacking energy: -57.978 Base-Backbone interact. energy: -0.138 local terms energy: -87.454985 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -104.853395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.853395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.419865 (E_RNA) where: Base-Base interactions energy: -39.553 where: short stacking energy: -27.215 Base-Backbone interact. energy: -0.746 local terms energy: -66.120500 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: 5.988 Dist. restrs. and SS energy: 1.566 (S_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: 69 Temperature: 0.900000 Total energy: -273.694359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.694359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.694359 (E_RNA) where: Base-Base interactions energy: -154.503 where: short stacking energy: -91.987 Base-Backbone interact. energy: -0.919 local terms energy: -118.272118 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -282.066202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.066202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.066202 (E_RNA) where: Base-Base interactions energy: -159.878 where: short stacking energy: -97.014 Base-Backbone interact. energy: -0.774 local terms energy: -121.414239 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -212.453990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.453990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.484634 (E_RNA) where: Base-Base interactions energy: -104.334 where: short stacking energy: -57.988 Base-Backbone interact. energy: -0.611 local terms energy: -107.539719 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -7.276 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -199.533311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.533311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.600135 (E_RNA) where: Base-Base interactions energy: -104.627 where: short stacking energy: -63.946 Base-Backbone interact. energy: -0.585 local terms energy: -94.387625 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -5.036 Dist. restrs. and SS energy: 0.067 (S_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: 69 Temperature: 1.157143 Total energy: -170.598369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.598369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.633717 (E_RNA) where: Base-Base interactions energy: -77.720 where: short stacking energy: -48.082 Base-Backbone interact. energy: -0.367 local terms energy: -92.546624 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -1.679 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -177.487661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.487661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.692826 (E_RNA) where: Base-Base interactions energy: -72.071 where: short stacking energy: -52.908 Base-Backbone interact. energy: -0.401 local terms energy: -105.221410 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -13.603 Dist. restrs. and SS energy: 0.205 (S_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: 69 Temperature: 1.285714 Total energy: -138.910952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.910952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.362930 (E_RNA) where: Base-Base interactions energy: -63.484 where: short stacking energy: -42.313 Base-Backbone interact. energy: -0.249 local terms energy: -75.630343 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -1.031 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -106.289070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.289070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.309524 (E_RNA) where: Base-Base interactions energy: -26.005 where: short stacking energy: -18.129 Base-Backbone interact. energy: -1.676 local terms energy: -79.628377 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: 3.106 Dist. restrs. and SS energy: 1.020 (S_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: -289.575177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.575177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.647340 (E_RNA) where: Base-Base interactions energy: -167.669 where: short stacking energy: -105.532 Base-Backbone interact. energy: -1.221 local terms energy: -120.758056 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 0.072 (S_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: 70 Temperature: 0.964286 Total energy: -266.676833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.676833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.676833 (E_RNA) where: Base-Base interactions energy: -144.787 where: short stacking energy: -85.972 Base-Backbone interact. energy: -0.549 local terms energy: -121.340659 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -204.250198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.250198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.300360 (E_RNA) where: Base-Base interactions energy: -96.004 where: short stacking energy: -68.908 Base-Backbone interact. energy: -0.114 local terms energy: -108.182685 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -14.862 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -178.750972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.750972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.792878 (E_RNA) where: Base-Base interactions energy: -88.188 where: short stacking energy: -61.520 Base-Backbone interact. energy: 0.922 local terms energy: -91.526924 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -5.185 Dist. restrs. and SS energy: 0.042 (S_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: 70 Temperature: 1.157143 Total energy: -185.351910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.351910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.391640 (E_RNA) where: Base-Base interactions energy: -85.841 where: short stacking energy: -52.261 Base-Backbone interact. energy: 0.319 local terms energy: -99.869228 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -15.383 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -179.048101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.048101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.048101 (E_RNA) where: Base-Base interactions energy: -84.226 where: short stacking energy: -54.237 Base-Backbone interact. energy: -0.206 local terms energy: -94.616826 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -9.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -145.574925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.574925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.662576 (E_RNA) where: Base-Base interactions energy: -65.126 where: short stacking energy: -49.586 Base-Backbone interact. energy: -0.316 local terms energy: -80.219699 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -8.125 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -124.566636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.566636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.648435 (E_RNA) where: Base-Base interactions energy: -44.709 where: short stacking energy: -36.016 Base-Backbone interact. energy: -0.653 local terms energy: -82.286277 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: 2.848 Dist. restrs. and SS energy: 3.082 (S_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: -290.069141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.069141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.069141 (E_RNA) where: Base-Base interactions energy: -173.081 where: short stacking energy: -112.473 Base-Backbone interact. energy: 0.159 local terms energy: -117.147578 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -248.099231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.099231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.099231 (E_RNA) where: Base-Base interactions energy: -137.249 where: short stacking energy: -90.413 Base-Backbone interact. energy: -1.489 local terms energy: -109.361556 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -23.794 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: 3 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -208.247757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.247757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.280937 (E_RNA) where: Base-Base interactions energy: -100.713 where: short stacking energy: -65.435 Base-Backbone interact. energy: -0.855 local terms energy: -106.712510 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -12.779 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -221.731902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.731902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.761749 (E_RNA) where: Base-Base interactions energy: -118.215 where: short stacking energy: -75.221 Base-Backbone interact. energy: -0.503 local terms energy: -103.043849 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -12.934 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -170.994126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.994126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.994126 (E_RNA) where: Base-Base interactions energy: -82.107 where: short stacking energy: -55.817 Base-Backbone interact. energy: -0.287 local terms energy: -88.599210 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -5.619 tors. eta vs tors. theta energy: -11.546 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: 5 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -162.614020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.614020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.633578 (E_RNA) where: Base-Base interactions energy: -73.305 where: short stacking energy: -43.132 Base-Backbone interact. energy: -1.945 local terms energy: -87.384065 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -2.097 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -186.413264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.413264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.439938 (E_RNA) where: Base-Base interactions energy: -89.382 where: short stacking energy: -61.952 Base-Backbone interact. energy: 0.784 local terms energy: -97.841288 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -12.641 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -134.241662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.241662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.272049 (E_RNA) where: Base-Base interactions energy: -56.902 where: short stacking energy: -31.952 Base-Backbone interact. energy: -0.267 local terms energy: -77.102936 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -2.794 Dist. restrs. and SS energy: 0.030 (S_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: -281.064697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.064697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.064697 (E_RNA) where: Base-Base interactions energy: -155.813 where: short stacking energy: -92.242 Base-Backbone interact. energy: -0.237 local terms energy: -125.014660 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -239.129088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.129088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.292142 (E_RNA) where: Base-Base interactions energy: -127.374 where: short stacking energy: -73.704 Base-Backbone interact. energy: -0.167 local terms energy: -111.751526 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -12.902 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -246.785331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.785331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.961347 (E_RNA) where: Base-Base interactions energy: -130.448 where: short stacking energy: -85.847 Base-Backbone interact. energy: -0.173 local terms energy: -116.340387 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -187.182177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.182177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.187902 (E_RNA) where: Base-Base interactions energy: -89.035 where: short stacking energy: -52.548 Base-Backbone interact. energy: 0.385 local terms energy: -98.538008 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -2.738 Dist. restrs. and SS energy: 0.006 (S_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: 72 Temperature: 1.157143 Total energy: -171.684394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.684394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.704173 (E_RNA) where: Base-Base interactions energy: -69.005 where: short stacking energy: -42.558 Base-Backbone interact. energy: -0.694 local terms energy: -102.004716 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -1.142 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -165.113123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.113123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.149841 (E_RNA) where: Base-Base interactions energy: -72.171 where: short stacking energy: -47.148 Base-Backbone interact. energy: -1.163 local terms energy: -91.815551 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -3.337 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -140.320887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.320887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.372236 (E_RNA) where: Base-Base interactions energy: -51.850 where: short stacking energy: -35.533 Base-Backbone interact. energy: -0.236 local terms energy: -88.286232 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -9.759 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -128.887212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.887212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.038993 (E_RNA) where: Base-Base interactions energy: -51.064 where: short stacking energy: -30.720 Base-Backbone interact. energy: 0.151 local terms energy: -78.126363 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: 2.637 Dist. restrs. and SS energy: 0.152 (S_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: -290.617131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.617131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.672370 (E_RNA) where: Base-Base interactions energy: -161.126 where: short stacking energy: -98.246 Base-Backbone interact. energy: -0.291 local terms energy: -129.254717 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -262.123765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.123765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.123765 (E_RNA) where: Base-Base interactions energy: -142.270 where: short stacking energy: -95.110 Base-Backbone interact. energy: -0.200 local terms energy: -119.653874 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -231.607187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.607187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.607187 (E_RNA) where: Base-Base interactions energy: -123.956 where: short stacking energy: -68.152 Base-Backbone interact. energy: -0.566 local terms energy: -107.085579 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -19.742 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: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -215.471333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.471333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.471333 (E_RNA) where: Base-Base interactions energy: -102.318 where: short stacking energy: -75.005 Base-Backbone interact. energy: 0.273 local terms energy: -113.426655 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -14.334 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -171.582827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.582827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.621874 (E_RNA) where: Base-Base interactions energy: -79.971 where: short stacking energy: -50.715 Base-Backbone interact. energy: -0.778 local terms energy: -90.872815 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -7.991 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -164.659100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.659100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.659100 (E_RNA) where: Base-Base interactions energy: -70.925 where: short stacking energy: -36.248 Base-Backbone interact. energy: -1.049 local terms energy: -92.685614 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -166.727701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.727701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.880083 (E_RNA) where: Base-Base interactions energy: -72.161 where: short stacking energy: -57.043 Base-Backbone interact. energy: -0.272 local terms energy: -94.446570 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -4.356 tors. eta vs tors. theta energy: -13.950 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -126.526992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.526992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.545667 (E_RNA) where: Base-Base interactions energy: -48.146 where: short stacking energy: -24.908 Base-Backbone interact. energy: 1.286 local terms energy: -79.686267 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -3.826 tors. eta vs tors. theta energy: 5.471 Dist. restrs. and SS energy: 0.019 (S_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: -292.180869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.180869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.203949 (E_RNA) where: Base-Base interactions energy: -161.496 where: short stacking energy: -96.099 Base-Backbone interact. energy: -0.325 local terms energy: -130.382445 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -247.619183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.619183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.619183 (E_RNA) where: Base-Base interactions energy: -124.850 where: short stacking energy: -80.016 Base-Backbone interact. energy: -0.433 local terms energy: -122.335547 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -17.117 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: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.028571 Total energy: -221.472741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.472741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.472741 (E_RNA) where: Base-Base interactions energy: -127.652 where: short stacking energy: -63.728 Base-Backbone interact. energy: 0.098 local terms energy: -93.918324 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -6.171 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: 74 Temperature: 1.092857 Total energy: -195.494248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.494248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.751411 (E_RNA) where: Base-Base interactions energy: -98.114 where: short stacking energy: -59.454 Base-Backbone interact. energy: 1.300 local terms energy: -98.937433 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -9.821 Dist. restrs. and SS energy: 0.257 (S_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: 74 Temperature: 1.157143 Total energy: -181.003655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.003655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.003655 (E_RNA) where: Base-Base interactions energy: -88.045 where: short stacking energy: -63.407 Base-Backbone interact. energy: -0.328 local terms energy: -92.630927 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -10.936 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: 4 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -148.585885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.585885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.615826 (E_RNA) where: Base-Base interactions energy: -71.089 where: short stacking energy: -44.549 Base-Backbone interact. energy: -0.425 local terms energy: -77.102339 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -3.719 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -142.565467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.565467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.699267 (E_RNA) where: Base-Base interactions energy: -70.553 where: short stacking energy: -41.654 Base-Backbone interact. energy: -0.264 local terms energy: -71.882072 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -0.246 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -133.085552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.085552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.365064 (E_RNA) where: Base-Base interactions energy: -49.389 where: short stacking energy: -41.801 Base-Backbone interact. energy: -0.084 local terms energy: -83.892015 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -8.031 Dist. restrs. and SS energy: 0.280 (S_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: -287.023111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.023111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.046863 (E_RNA) where: Base-Base interactions energy: -159.815 where: short stacking energy: -104.381 Base-Backbone interact. energy: -0.095 local terms energy: -127.136995 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.024 (S_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: 0.964286 Total energy: -249.923843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.923843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.957226 (E_RNA) where: Base-Base interactions energy: -138.740 where: short stacking energy: -89.863 Base-Backbone interact. energy: -0.157 local terms energy: -111.060212 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -22.176 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -240.751269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.751269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.778365 (E_RNA) where: Base-Base interactions energy: -130.880 where: short stacking energy: -83.440 Base-Backbone interact. energy: -1.665 local terms energy: -108.233012 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -16.808 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -202.056697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.056697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.056697 (E_RNA) where: Base-Base interactions energy: -99.949 where: short stacking energy: -61.238 Base-Backbone interact. energy: -0.355 local terms energy: -101.752923 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -11.264 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: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -172.571683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.571683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.888582 (E_RNA) where: Base-Base interactions energy: -87.354 where: short stacking energy: -61.541 Base-Backbone interact. energy: 0.022 local terms energy: -85.556889 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -14.641 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -172.857378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.857378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.870237 (E_RNA) where: Base-Base interactions energy: -85.964 where: short stacking energy: -54.961 Base-Backbone interact. energy: -0.646 local terms energy: -86.260568 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -6.249 Dist. restrs. and SS energy: 0.013 (S_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: 75 Temperature: 1.285714 Total energy: -158.613954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.613954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.613954 (E_RNA) where: Base-Base interactions energy: -70.245 where: short stacking energy: -41.832 Base-Backbone interact. energy: -0.577 local terms energy: -87.791842 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -6.956 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: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -122.900327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.900327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.486242 (E_RNA) where: Base-Base interactions energy: -47.376 where: short stacking energy: -29.235 Base-Backbone interact. energy: -0.346 local terms energy: -75.764489 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -0.951 Dist. restrs. and SS energy: 0.586 (S_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: 76 Temperature: 0.900000 Total energy: -287.756852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.756852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.835998 (E_RNA) where: Base-Base interactions energy: -164.275 where: short stacking energy: -114.152 Base-Backbone interact. energy: -0.180 local terms energy: -123.380957 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 0.079 (S_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: 76 Temperature: 0.964286 Total energy: -228.708519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.708519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.708568 (E_RNA) where: Base-Base interactions energy: -113.123 where: short stacking energy: -65.097 Base-Backbone interact. energy: -0.324 local terms energy: -115.262461 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -12.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -228.015826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.015826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.015826 (E_RNA) where: Base-Base interactions energy: -119.471 where: short stacking energy: -80.286 Base-Backbone interact. energy: -0.321 local terms energy: -108.223648 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -196.934814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.934814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.269477 (E_RNA) where: Base-Base interactions energy: -92.290 where: short stacking energy: -62.760 Base-Backbone interact. energy: -0.419 local terms energy: -104.560446 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.335 (S_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: 76 Temperature: 1.157143 Total energy: -189.087177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.087177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.087177 (E_RNA) where: Base-Base interactions energy: -93.778 where: short stacking energy: -67.501 Base-Backbone interact. energy: -0.357 local terms energy: -94.952523 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -4.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -151.477649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.477649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.549651 (E_RNA) where: Base-Base interactions energy: -64.357 where: short stacking energy: -42.772 Base-Backbone interact. energy: -0.357 local terms energy: -86.835495 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 0.072 (S_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: 76 Temperature: 1.285714 Total energy: -160.189070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.189070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.189070 (E_RNA) where: Base-Base interactions energy: -71.561 where: short stacking energy: -43.001 Base-Backbone interact. energy: -0.125 local terms energy: -88.503420 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -4.990 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: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -106.079971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.079971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.247605 (E_RNA) where: Base-Base interactions energy: -29.738 where: short stacking energy: -24.397 Base-Backbone interact. energy: -0.476 local terms energy: -80.033336 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: 1.294 Dist. restrs. and SS energy: 4.168 (S_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: 77 Temperature: 0.900000 Total energy: -265.283977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.283977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.339592 (E_RNA) where: Base-Base interactions energy: -136.000 where: short stacking energy: -88.875 Base-Backbone interact. energy: -2.144 local terms energy: -127.195826 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -252.924782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.924782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.924782 (E_RNA) where: Base-Base interactions energy: -138.080 where: short stacking energy: -96.620 Base-Backbone interact. energy: 0.719 local terms energy: -115.563595 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -211.001861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.001861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.004449 (E_RNA) where: Base-Base interactions energy: -107.664 where: short stacking energy: -67.409 Base-Backbone interact. energy: -0.041 local terms energy: -103.299265 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -11.212 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -182.719151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.719151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.853221 (E_RNA) where: Base-Base interactions energy: -85.500 where: short stacking energy: -53.946 Base-Backbone interact. energy: -0.107 local terms energy: -97.246417 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -10.167 Dist. restrs. and SS energy: 0.134 (S_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: 77 Temperature: 1.157143 Total energy: -171.795602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.795602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.917059 (E_RNA) where: Base-Base interactions energy: -85.006 where: short stacking energy: -58.889 Base-Backbone interact. energy: -0.476 local terms energy: -86.435523 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -9.333 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -161.078475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.078475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.078475 (E_RNA) where: Base-Base interactions energy: -68.905 where: short stacking energy: -45.048 Base-Backbone interact. energy: -0.182 local terms energy: -91.992271 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -146.133720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.133720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.217674 (E_RNA) where: Base-Base interactions energy: -54.065 where: short stacking energy: -36.202 Base-Backbone interact. energy: 0.837 local terms energy: -92.989000 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -102.473471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.473471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.836417 (E_RNA) where: Base-Base interactions energy: -26.370 where: short stacking energy: -19.217 Base-Backbone interact. energy: -0.542 local terms energy: -78.925060 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: 7.544 Dist. restrs. and SS energy: 3.363 (S_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: 78 Temperature: 0.900000 Total energy: -266.919586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.919586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.934137 (E_RNA) where: Base-Base interactions energy: -140.721 where: short stacking energy: -97.118 Base-Backbone interact. energy: -0.306 local terms energy: -125.907247 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -231.205655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.205655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.205655 (E_RNA) where: Base-Base interactions energy: -111.186 where: short stacking energy: -80.740 Base-Backbone interact. energy: -0.160 local terms energy: -119.860376 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -16.787 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: 78 Temperature: 1.028571 Total energy: -215.493668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.493668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.532016 (E_RNA) where: Base-Base interactions energy: -107.534 where: short stacking energy: -69.443 Base-Backbone interact. energy: -0.504 local terms energy: -107.493899 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -16.715 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -207.665583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.665583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.916355 (E_RNA) where: Base-Base interactions energy: -104.383 where: short stacking energy: -66.777 Base-Backbone interact. energy: -0.441 local terms energy: -103.092303 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -10.886 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -174.708531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.708531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.998416 (E_RNA) where: Base-Base interactions energy: -77.325 where: short stacking energy: -48.722 Base-Backbone interact. energy: -0.236 local terms energy: -97.437593 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -1.872 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -163.432525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.432525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.485621 (E_RNA) where: Base-Base interactions energy: -74.617 where: short stacking energy: -41.110 Base-Backbone interact. energy: -0.253 local terms energy: -88.615629 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -4.519 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -131.397830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.397830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.798775 (E_RNA) where: Base-Base interactions energy: -54.004 where: short stacking energy: -31.961 Base-Backbone interact. energy: -0.707 local terms energy: -77.086990 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: 1.771 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -150.288601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.288601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.392433 (E_RNA) where: Base-Base interactions energy: -61.732 where: short stacking energy: -37.498 Base-Backbone interact. energy: -0.037 local terms energy: -88.623902 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: 1.329 Dist. restrs. and SS energy: 0.104 (S_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: 79 Temperature: 0.900000 Total energy: -267.210526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.210526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.214029 (E_RNA) where: Base-Base interactions energy: -140.062 where: short stacking energy: -98.853 Base-Backbone interact. energy: -0.381 local terms energy: -126.771056 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.964286 Total energy: -246.606328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.606328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.681936 (E_RNA) where: Base-Base interactions energy: -128.033 where: short stacking energy: -100.760 Base-Backbone interact. energy: -0.184 local terms energy: -118.465439 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -224.233636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.233636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.234908 (E_RNA) where: Base-Base interactions energy: -118.036 where: short stacking energy: -79.397 Base-Backbone interact. energy: -0.020 local terms energy: -106.179392 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -192.408596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.408596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.504779 (E_RNA) where: Base-Base interactions energy: -96.253 where: short stacking energy: -64.092 Base-Backbone interact. energy: 0.426 local terms energy: -96.677957 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -14.136 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -161.198562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.198562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.850706 (E_RNA) where: Base-Base interactions energy: -72.558 where: short stacking energy: -56.630 Base-Backbone interact. energy: -0.850 local terms energy: -88.442976 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -6.465 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -146.867023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.867023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.012554 (E_RNA) where: Base-Base interactions energy: -67.520 where: short stacking energy: -43.072 Base-Backbone interact. energy: 0.558 local terms energy: -80.050078 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: 3.958 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -135.482137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.482137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.121276 (E_RNA) where: Base-Base interactions energy: -55.082 where: short stacking energy: -37.726 Base-Backbone interact. energy: -0.828 local terms energy: -81.211313 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: 0.021 Dist. restrs. and SS energy: 1.639 (S_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: 79 Temperature: 1.350000 Total energy: -126.829971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.829971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.653181 (E_RNA) where: Base-Base interactions energy: -44.326 where: short stacking energy: -29.467 Base-Backbone interact. energy: -0.256 local terms energy: -83.071569 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: 0.461 Dist. restrs. and SS energy: 0.823 (S_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: 80 Temperature: 0.900000 Total energy: -279.249632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.249632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.384351 (E_RNA) where: Base-Base interactions energy: -150.507 where: short stacking energy: -107.316 Base-Backbone interact. energy: -0.060 local terms energy: -128.817259 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -241.936011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.936011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.962940 (E_RNA) where: Base-Base interactions energy: -113.682 where: short stacking energy: -83.962 Base-Backbone interact. energy: -0.346 local terms energy: -127.935603 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 0.027 (S_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: 1.028571 Total energy: -204.579701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.579701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.579701 (E_RNA) where: Base-Base interactions energy: -97.006 where: short stacking energy: -67.686 Base-Backbone interact. energy: 0.948 local terms energy: -108.522338 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -12.866 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: 80 Temperature: 1.092857 Total energy: -253.747118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.747118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.747118 (E_RNA) where: Base-Base interactions energy: -130.944 where: short stacking energy: -96.024 Base-Backbone interact. energy: -0.087 local terms energy: -122.715572 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -155.610730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.610730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.610730 (E_RNA) where: Base-Base interactions energy: -63.238 where: short stacking energy: -39.234 Base-Backbone interact. energy: -0.299 local terms energy: -92.073155 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -141.500821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.500821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.604866 (E_RNA) where: Base-Base interactions energy: -66.844 where: short stacking energy: -40.279 Base-Backbone interact. energy: -0.295 local terms energy: -74.465900 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: 1.687 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -139.003558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.003558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.168437 (E_RNA) where: Base-Base interactions energy: -70.043 where: short stacking energy: -43.037 Base-Backbone interact. energy: -0.433 local terms energy: -68.692608 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -4.766 tors. eta vs tors. theta energy: 0.970 Dist. restrs. and SS energy: 0.165 (S_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: 80 Temperature: 1.350000 Total energy: -132.668089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.668089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.202861 (E_RNA) where: Base-Base interactions energy: -55.505 where: short stacking energy: -39.225 Base-Backbone interact. energy: -0.192 local terms energy: -77.506135 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -3.336 Dist. restrs. and SS energy: 0.535 (S_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: 81 Temperature: 0.900000 Total energy: -272.073804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.073804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.073804 (E_RNA) where: Base-Base interactions energy: -144.502 where: short stacking energy: -97.260 Base-Backbone interact. energy: -0.023 local terms energy: -127.549099 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -212.645508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.645508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.674294 (E_RNA) where: Base-Base interactions energy: -113.305 where: short stacking energy: -67.478 Base-Backbone interact. energy: 0.886 local terms energy: -100.255312 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -12.501 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -220.112520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.112520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.128789 (E_RNA) where: Base-Base interactions energy: -113.842 where: short stacking energy: -90.847 Base-Backbone interact. energy: 0.151 local terms energy: -106.437254 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -19.731 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -214.883340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.883340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.883340 (E_RNA) where: Base-Base interactions energy: -104.378 where: short stacking energy: -79.755 Base-Backbone interact. energy: -0.286 local terms energy: -110.219072 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -20.697 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -188.966901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.966901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.991783 (E_RNA) where: Base-Base interactions energy: -87.767 where: short stacking energy: -66.861 Base-Backbone interact. energy: 1.436 local terms energy: -102.661349 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -12.916 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -128.197572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.197572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.294632 (E_RNA) where: Base-Base interactions energy: -49.642 where: short stacking energy: -35.036 Base-Backbone interact. energy: -0.735 local terms energy: -77.917729 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -0.291 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -142.980327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.980327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.044328 (E_RNA) where: Base-Base interactions energy: -62.328 where: short stacking energy: -38.074 Base-Backbone interact. energy: 0.415 local terms energy: -81.131310 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: 3.785 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -118.557670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.557670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.661289 (E_RNA) where: Base-Base interactions energy: -44.791 where: short stacking energy: -28.052 Base-Backbone interact. energy: 1.684 local terms energy: -75.554119 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: 3.728 Dist. restrs. and SS energy: 0.104 (S_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: 82 Temperature: 0.900000 Total energy: -276.632376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.632376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.760133 (E_RNA) where: Base-Base interactions energy: -142.931 where: short stacking energy: -106.293 Base-Backbone interact. energy: -0.064 local terms energy: -133.764500 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -29.747 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -244.469076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.469076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.646308 (E_RNA) where: Base-Base interactions energy: -123.932 where: short stacking energy: -81.389 Base-Backbone interact. energy: -0.307 local terms energy: -120.407072 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -211.843353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.843353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.843353 (E_RNA) where: Base-Base interactions energy: -98.639 where: short stacking energy: -71.667 Base-Backbone interact. energy: 0.013 local terms energy: -113.217233 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -191.089680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.089680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.090352 (E_RNA) where: Base-Base interactions energy: -86.844 where: short stacking energy: -63.681 Base-Backbone interact. energy: 0.519 local terms energy: -104.765576 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -15.417 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -195.748808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.748808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.754721 (E_RNA) where: Base-Base interactions energy: -89.615 where: short stacking energy: -64.184 Base-Backbone interact. energy: -0.070 local terms energy: -106.070407 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -127.442673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.442673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.809507 (E_RNA) where: Base-Base interactions energy: -44.659 where: short stacking energy: -30.256 Base-Backbone interact. energy: -0.297 local terms energy: -83.853556 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: 1.977 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -157.359793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.359793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.421919 (E_RNA) where: Base-Base interactions energy: -70.673 where: short stacking energy: -47.987 Base-Backbone interact. energy: -0.375 local terms energy: -86.374296 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -6.140 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -103.729679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.729679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.219339 (E_RNA) where: Base-Base interactions energy: -31.814 where: short stacking energy: -23.170 Base-Backbone interact. energy: 1.438 local terms energy: -73.843870 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: 4.242 Dist. restrs. and SS energy: 0.490 (S_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: 83 Temperature: 0.900000 Total energy: -279.808842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.808842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.838063 (E_RNA) where: Base-Base interactions energy: -150.893 where: short stacking energy: -109.294 Base-Backbone interact. energy: -0.173 local terms energy: -128.772431 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -245.514183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.514183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.524528 (E_RNA) where: Base-Base interactions energy: -126.349 where: short stacking energy: -91.358 Base-Backbone interact. energy: -0.437 local terms energy: -118.738815 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -211.981166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.981166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.002015 (E_RNA) where: Base-Base interactions energy: -102.379 where: short stacking energy: -70.433 Base-Backbone interact. energy: 1.116 local terms energy: -110.738454 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -216.416986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.416986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.484305 (E_RNA) where: Base-Base interactions energy: -114.841 where: short stacking energy: -68.734 Base-Backbone interact. energy: -0.007 local terms energy: -101.635978 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -12.158 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -181.877827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.877827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.883409 (E_RNA) where: Base-Base interactions energy: -85.860 where: short stacking energy: -54.640 Base-Backbone interact. energy: -0.675 local terms energy: -95.348297 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -3.953 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -159.811036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.811036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.185189 (E_RNA) where: Base-Base interactions energy: -73.096 where: short stacking energy: -55.769 Base-Backbone interact. energy: 0.384 local terms energy: -87.473164 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -6.908 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -127.835859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.835859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.652001 (E_RNA) where: Base-Base interactions energy: -34.212 where: short stacking energy: -29.485 Base-Backbone interact. energy: -1.435 local terms energy: -97.004746 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -2.322 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -128.535104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.535104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.690200 (E_RNA) where: Base-Base interactions energy: -55.429 where: short stacking energy: -45.059 Base-Backbone interact. energy: -0.390 local terms energy: -73.870411 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -11.935 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -2.154 Dist. restrs. and SS energy: 1.155 (S_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: 84 Temperature: 0.900000 Total energy: -282.138831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.138831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.218327 (E_RNA) where: Base-Base interactions energy: -154.664 where: short stacking energy: -115.583 Base-Backbone interact. energy: 1.020 local terms energy: -128.574093 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -247.681508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.681508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.714565 (E_RNA) where: Base-Base interactions energy: -128.438 where: short stacking energy: -87.480 Base-Backbone interact. energy: -0.285 local terms energy: -118.992102 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -18.742 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -221.180156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.180156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.298681 (E_RNA) where: Base-Base interactions energy: -116.744 where: short stacking energy: -69.690 Base-Backbone interact. energy: -0.665 local terms energy: -103.889867 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -14.079 Dist. restrs. and SS energy: 0.119 (S_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: 84 Temperature: 1.092857 Total energy: -218.508179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.508179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.556585 (E_RNA) where: Base-Base interactions energy: -115.805 where: short stacking energy: -80.375 Base-Backbone interact. energy: -0.366 local terms energy: -102.385403 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -13.269 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -179.640870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.640870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.838128 (E_RNA) where: Base-Base interactions energy: -84.347 where: short stacking energy: -55.598 Base-Backbone interact. energy: 0.446 local terms energy: -95.937467 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -6.175 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -187.394474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.394474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.394474 (E_RNA) where: Base-Base interactions energy: -97.666 where: short stacking energy: -60.383 Base-Backbone interact. energy: -0.618 local terms energy: -89.110778 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -12.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -160.319446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.319446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.493970 (E_RNA) where: Base-Base interactions energy: -62.681 where: short stacking energy: -39.048 Base-Backbone interact. energy: -0.492 local terms energy: -97.321358 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -1.196 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -117.635028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.635028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.098907 (E_RNA) where: Base-Base interactions energy: -45.124 where: short stacking energy: -44.155 Base-Backbone interact. energy: -0.466 local terms energy: -75.508707 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -4.542 Dist. restrs. and SS energy: 3.464 (S_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: 85 Temperature: 0.900000 Total energy: -303.903200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.903200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.962097 (E_RNA) where: Base-Base interactions energy: -170.479 where: short stacking energy: -115.647 Base-Backbone interact. energy: -0.097 local terms energy: -133.385949 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -262.644552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.644552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.832448 (E_RNA) where: Base-Base interactions energy: -135.167 where: short stacking energy: -93.038 Base-Backbone interact. energy: -0.327 local terms energy: -127.338181 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -206.530090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.530090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.553179 (E_RNA) where: Base-Base interactions energy: -100.705 where: short stacking energy: -59.296 Base-Backbone interact. energy: -0.431 local terms energy: -105.417613 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -11.842 Dist. restrs. and SS energy: 0.023 (S_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: 85 Temperature: 1.092857 Total energy: -192.382014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.382014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.421993 (E_RNA) where: Base-Base interactions energy: -93.108 where: short stacking energy: -66.146 Base-Backbone interact. energy: 0.033 local terms energy: -99.347460 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -202.726432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.726432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.749132 (E_RNA) where: Base-Base interactions energy: -95.293 where: short stacking energy: -63.868 Base-Backbone interact. energy: -0.249 local terms energy: -107.206369 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -179.831761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.831761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.898413 (E_RNA) where: Base-Base interactions energy: -87.540 where: short stacking energy: -62.335 Base-Backbone interact. energy: -0.190 local terms energy: -92.169102 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -12.052 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -144.236210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.236210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.268686 (E_RNA) where: Base-Base interactions energy: -55.820 where: short stacking energy: -31.616 Base-Backbone interact. energy: 0.272 local terms energy: -88.721097 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: 4.795 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -116.365877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.365877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.938197 (E_RNA) where: Base-Base interactions energy: -42.352 where: short stacking energy: -41.977 Base-Backbone interact. energy: -0.115 local terms energy: -78.470603 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -277.444932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.444932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.444932 (E_RNA) where: Base-Base interactions energy: -154.881 where: short stacking energy: -112.503 Base-Backbone interact. energy: -0.183 local terms energy: -122.380691 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -27.393 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: 5 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -266.731624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.731624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.731624 (E_RNA) where: Base-Base interactions energy: -144.744 where: short stacking energy: -82.480 Base-Backbone interact. energy: 1.805 local terms energy: -123.792729 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -25.637 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: 7 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -196.721549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.721549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.721549 (E_RNA) where: Base-Base interactions energy: -99.915 where: short stacking energy: -62.967 Base-Backbone interact. energy: -0.242 local terms energy: -96.564844 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -10.292 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: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.092857 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: -120.287 where: short stacking energy: -79.115 Base-Backbone interact. energy: -0.447 local terms energy: -91.846481 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -15.959 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -178.396385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.396385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.536433 (E_RNA) where: Base-Base interactions energy: -93.048 where: short stacking energy: -66.428 Base-Backbone interact. energy: -0.221 local terms energy: -85.266801 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -5.872 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -155.561683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.561683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.639508 (E_RNA) where: Base-Base interactions energy: -68.136 where: short stacking energy: -47.596 Base-Backbone interact. energy: -0.716 local terms energy: -86.787405 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -7.104 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -139.628841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.628841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.628841 (E_RNA) where: Base-Base interactions energy: -62.239 where: short stacking energy: -39.933 Base-Backbone interact. energy: -0.478 local terms energy: -76.912197 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -103.488660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.488660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.774519 (E_RNA) where: Base-Base interactions energy: -24.724 where: short stacking energy: -23.996 Base-Backbone interact. energy: -0.274 local terms energy: -80.777224 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: 1.225 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -272.482581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.482581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.786237 (E_RNA) where: Base-Base interactions energy: -146.632 where: short stacking energy: -110.136 Base-Backbone interact. energy: -0.084 local terms energy: -126.069590 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 0.304 (S_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: 0.964286 Total energy: -240.145300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.145300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.145300 (E_RNA) where: Base-Base interactions energy: -123.265 where: short stacking energy: -88.664 Base-Backbone interact. energy: -0.135 local terms energy: -116.745183 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -11.684 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: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -215.270547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.270547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.289075 (E_RNA) where: Base-Base interactions energy: -106.924 where: short stacking energy: -72.509 Base-Backbone interact. energy: -0.176 local terms energy: -108.188441 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -13.249 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -191.911641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.911641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.931214 (E_RNA) where: Base-Base interactions energy: -89.100 where: short stacking energy: -59.724 Base-Backbone interact. energy: -0.045 local terms energy: -102.785716 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -10.543 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -177.322779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.322779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.326222 (E_RNA) where: Base-Base interactions energy: -85.365 where: short stacking energy: -64.647 Base-Backbone interact. energy: -0.245 local terms energy: -91.715857 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -10.398 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -145.155100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.155100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.155100 (E_RNA) where: Base-Base interactions energy: -54.948 where: short stacking energy: -25.262 Base-Backbone interact. energy: 0.560 local terms energy: -90.767063 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -147.065701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.065701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.066475 (E_RNA) where: Base-Base interactions energy: -68.320 where: short stacking energy: -29.716 Base-Backbone interact. energy: -0.121 local terms energy: -78.624891 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -0.086 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -106.513785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.513785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.144112 (E_RNA) where: Base-Base interactions energy: -36.300 where: short stacking energy: -34.670 Base-Backbone interact. energy: -0.302 local terms energy: -75.541587 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: 1.523 Dist. restrs. and SS energy: 5.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -264.622028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.622028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.622028 (E_RNA) where: Base-Base interactions energy: -139.931 where: short stacking energy: -101.855 Base-Backbone interact. energy: -0.502 local terms energy: -124.189725 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -20.320 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: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -243.669388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.669388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.690647 (E_RNA) where: Base-Base interactions energy: -124.144 where: short stacking energy: -97.354 Base-Backbone interact. energy: 0.080 local terms energy: -119.626498 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -188.275719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.275719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.315190 (E_RNA) where: Base-Base interactions energy: -84.749 where: short stacking energy: -59.689 Base-Backbone interact. energy: -0.240 local terms energy: -103.326591 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: 0.039 (S_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: 88 Temperature: 1.092857 Total energy: -190.059698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.059698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.059698 (E_RNA) where: Base-Base interactions energy: -91.597 where: short stacking energy: -58.719 Base-Backbone interact. energy: -0.136 local terms energy: -98.326494 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -10.840 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: 88 Temperature: 1.157143 Total energy: -193.623501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.623501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.663080 (E_RNA) where: Base-Base interactions energy: -83.150 where: short stacking energy: -56.720 Base-Backbone interact. energy: 0.491 local terms energy: -111.004881 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -18.365 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -170.712865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.712865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.815652 (E_RNA) where: Base-Base interactions energy: -76.678 where: short stacking energy: -53.976 Base-Backbone interact. energy: -0.129 local terms energy: -94.009424 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -8.826 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -108.824122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.824122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.217314 (E_RNA) where: Base-Base interactions energy: -36.076 where: short stacking energy: -26.289 Base-Backbone interact. energy: -0.778 local terms energy: -76.363683 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: 10.629 Dist. restrs. and SS energy: 4.393 (S_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: 88 Temperature: 1.350000 Total energy: -127.336750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.336750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.495596 (E_RNA) where: Base-Base interactions energy: -47.179 where: short stacking energy: -24.927 Base-Backbone interact. energy: -0.643 local terms energy: -79.673868 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -0.342 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -244.998983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.998983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.998983 (E_RNA) where: Base-Base interactions energy: -125.880 where: short stacking energy: -87.286 Base-Backbone interact. energy: -0.711 local terms energy: -118.408133 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -240.776529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.776529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.795629 (E_RNA) where: Base-Base interactions energy: -124.319 where: short stacking energy: -92.320 Base-Backbone interact. energy: -0.115 local terms energy: -116.361495 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -202.803770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.803770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.846513 (E_RNA) where: Base-Base interactions energy: -96.424 where: short stacking energy: -72.416 Base-Backbone interact. energy: -0.121 local terms energy: -106.301295 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -194.606369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.606369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.629529 (E_RNA) where: Base-Base interactions energy: -89.945 where: short stacking energy: -59.339 Base-Backbone interact. energy: -0.337 local terms energy: -104.347473 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -9.555 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -176.031261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.031261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.126325 (E_RNA) where: Base-Base interactions energy: -76.116 where: short stacking energy: -49.815 Base-Backbone interact. energy: -0.175 local terms energy: -99.835598 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -8.455 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -179.922270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.922270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.978893 (E_RNA) where: Base-Base interactions energy: -83.068 where: short stacking energy: -58.929 Base-Backbone interact. energy: -0.063 local terms energy: -96.847880 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -109.583203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.583203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.590111 (E_RNA) where: Base-Base interactions energy: -37.361 where: short stacking energy: -20.284 Base-Backbone interact. energy: -0.427 local terms energy: -75.801888 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -0.011 Dist. restrs. and SS energy: 4.007 (S_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: 1.350000 Total energy: -142.406240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.406240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.493555 (E_RNA) where: Base-Base interactions energy: -67.355 where: short stacking energy: -44.791 Base-Backbone interact. energy: -0.043 local terms energy: -75.096334 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -4.820 tors. eta vs tors. theta energy: -7.314 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -259.127708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.127708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.127708 (E_RNA) where: Base-Base interactions energy: -138.825 where: short stacking energy: -100.877 Base-Backbone interact. energy: -0.296 local terms energy: -120.007133 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -230.730946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.730946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.800601 (E_RNA) where: Base-Base interactions energy: -113.913 where: short stacking energy: -90.656 Base-Backbone interact. energy: -0.048 local terms energy: -116.839654 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -226.995265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.995265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.076093 (E_RNA) where: Base-Base interactions energy: -97.197 where: short stacking energy: -61.273 Base-Backbone interact. energy: -0.229 local terms energy: -129.650302 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -14.191 Dist. restrs. and SS energy: 0.081 (S_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: 90 Temperature: 1.092857 Total energy: -190.421549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.421549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.460995 (E_RNA) where: Base-Base interactions energy: -94.705 where: short stacking energy: -67.341 Base-Backbone interact. energy: -0.338 local terms energy: -95.418403 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -5.643 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -209.929204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.929204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.929204 (E_RNA) where: Base-Base interactions energy: -104.269 where: short stacking energy: -73.293 Base-Backbone interact. energy: -0.340 local terms energy: -105.319757 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -14.912 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: 1 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -153.571549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.571549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.638923 (E_RNA) where: Base-Base interactions energy: -71.949 where: short stacking energy: -45.324 Base-Backbone interact. energy: -0.384 local terms energy: -81.306086 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -0.783 Dist. restrs. and SS energy: 0.067 (S_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: 90 Temperature: 1.285714 Total energy: -138.564720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.564720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.597149 (E_RNA) where: Base-Base interactions energy: -70.123 where: short stacking energy: -41.128 Base-Backbone interact. energy: 1.422 local terms energy: -69.896582 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -11.987 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -107.338296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.338296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.743755 (E_RNA) where: Base-Base interactions energy: -35.229 where: short stacking energy: -27.995 Base-Backbone interact. energy: -0.587 local terms energy: -75.927135 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -4.459 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -262.020321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.020321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.020321 (E_RNA) where: Base-Base interactions energy: -142.469 where: short stacking energy: -95.723 Base-Backbone interact. energy: -0.279 local terms energy: -119.272744 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -252.346859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.346859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.371309 (E_RNA) where: Base-Base interactions energy: -117.683 where: short stacking energy: -92.368 Base-Backbone interact. energy: 0.248 local terms energy: -134.936404 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 0.024 (S_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: 1.028571 Total energy: -213.742709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.742709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.742709 (E_RNA) where: Base-Base interactions energy: -106.891 where: short stacking energy: -78.479 Base-Backbone interact. energy: -0.170 local terms energy: -106.682030 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -171.404099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.404099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.606977 (E_RNA) where: Base-Base interactions energy: -75.828 where: short stacking energy: -51.375 Base-Backbone interact. energy: -0.473 local terms energy: -95.305623 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -203.072477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.072477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.084277 (E_RNA) where: Base-Base interactions energy: -92.809 where: short stacking energy: -79.115 Base-Backbone interact. energy: -0.103 local terms energy: -110.171701 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -145.004238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.004238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.155492 (E_RNA) where: Base-Base interactions energy: -67.407 where: short stacking energy: -48.338 Base-Backbone interact. energy: 0.057 local terms energy: -77.805980 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: 0.958 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -140.058830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.058830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.058830 (E_RNA) where: Base-Base interactions energy: -55.614 where: short stacking energy: -33.103 Base-Backbone interact. energy: 0.317 local terms energy: -84.762239 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -17.647 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: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -102.171633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.171633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.468621 (E_RNA) where: Base-Base interactions energy: -36.436 where: short stacking energy: -23.816 Base-Backbone interact. energy: -0.173 local terms energy: -66.860052 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: 9.369 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -271.857616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.857616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.877959 (E_RNA) where: Base-Base interactions energy: -138.858 where: short stacking energy: -96.763 Base-Backbone interact. energy: -0.248 local terms energy: -132.772476 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -231.105894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.105894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.113885 (E_RNA) where: Base-Base interactions energy: -114.774 where: short stacking energy: -88.896 Base-Backbone interact. energy: -0.048 local terms energy: -116.292512 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -222.436796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.436796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.436796 (E_RNA) where: Base-Base interactions energy: -106.924 where: short stacking energy: -82.985 Base-Backbone interact. energy: -0.571 local terms energy: -114.941756 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -22.636 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: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -174.131168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.131168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.139037 (E_RNA) where: Base-Base interactions energy: -78.032 where: short stacking energy: -48.429 Base-Backbone interact. energy: -0.160 local terms energy: -95.947258 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -6.355 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -161.574250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.574250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.600376 (E_RNA) where: Base-Base interactions energy: -79.362 where: short stacking energy: -47.578 Base-Backbone interact. energy: 1.542 local terms energy: -83.780761 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: 4.573 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -201.189601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.189601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.506334 (E_RNA) where: Base-Base interactions energy: -94.482 where: short stacking energy: -70.635 Base-Backbone interact. energy: 0.312 local terms energy: -107.335777 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -140.858131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.858131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.496041 (E_RNA) where: Base-Base interactions energy: -54.815 where: short stacking energy: -30.414 Base-Backbone interact. energy: -0.312 local terms energy: -86.368529 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -5.282 Dist. restrs. and SS energy: 0.638 (S_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: 92 Temperature: 1.350000 Total energy: -131.628573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.628573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.644340 (E_RNA) where: Base-Base interactions energy: -53.756 where: short stacking energy: -30.181 Base-Backbone interact. energy: 0.312 local terms energy: -78.199913 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: 2.975 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -293.119209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.119209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.119209 (E_RNA) where: Base-Base interactions energy: -155.180 where: short stacking energy: -106.700 Base-Backbone interact. energy: -0.014 local terms energy: -137.925719 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -38.801 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: 4 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -254.662294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.662294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.723843 (E_RNA) where: Base-Base interactions energy: -121.471 where: short stacking energy: -93.655 Base-Backbone interact. energy: -0.176 local terms energy: -133.076922 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -211.946518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.946518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.946518 (E_RNA) where: Base-Base interactions energy: -101.892 where: short stacking energy: -71.284 Base-Backbone interact. energy: -0.264 local terms energy: -109.790299 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -206.594760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.594760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.792763 (E_RNA) where: Base-Base interactions energy: -100.551 where: short stacking energy: -76.282 Base-Backbone interact. energy: -0.435 local terms energy: -105.806755 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 0.198 (S_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: 93 Temperature: 1.157143 Total energy: -153.783888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.783888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.253727 (E_RNA) where: Base-Base interactions energy: -74.106 where: short stacking energy: -28.191 Base-Backbone interact. energy: 0.666 local terms energy: -80.813737 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -4.942 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -155.298556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.298556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.298556 (E_RNA) where: Base-Base interactions energy: -64.443 where: short stacking energy: -42.242 Base-Backbone interact. energy: -0.154 local terms energy: -90.701017 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -4.271 tors. eta vs tors. theta energy: -11.020 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: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -141.088650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.088650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.587316 (E_RNA) where: Base-Base interactions energy: -65.889 where: short stacking energy: -39.141 Base-Backbone interact. energy: -1.525 local terms energy: -74.173043 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -1.120 Dist. restrs. and SS energy: 0.499 (S_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: 1.350000 Total energy: -145.864660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.864660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.934957 (E_RNA) where: Base-Base interactions energy: -70.936 where: short stacking energy: -43.384 Base-Backbone interact. energy: -0.273 local terms energy: -74.726296 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -5.131 Dist. restrs. and SS energy: 0.070 (S_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: 94 Temperature: 0.900000 Total energy: -293.769330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.769330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.814493 (E_RNA) where: Base-Base interactions energy: -158.303 where: short stacking energy: -112.087 Base-Backbone interact. energy: -0.001 local terms energy: -135.509889 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -226.866503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.866503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.866503 (E_RNA) where: Base-Base interactions energy: -115.410 where: short stacking energy: -89.444 Base-Backbone interact. energy: -0.160 local terms energy: -111.296594 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -219.525747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.525747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.600906 (E_RNA) where: Base-Base interactions energy: -110.677 where: short stacking energy: -71.507 Base-Backbone interact. energy: -0.054 local terms energy: -108.869422 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -17.436 Dist. restrs. and SS energy: 0.075 (S_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: 94 Temperature: 1.092857 Total energy: -193.080898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.080898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.206037 (E_RNA) where: Base-Base interactions energy: -92.708 where: short stacking energy: -67.121 Base-Backbone interact. energy: -0.109 local terms energy: -100.388733 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -12.869 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -178.165724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.165724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.390628 (E_RNA) where: Base-Base interactions energy: -90.874 where: short stacking energy: -53.941 Base-Backbone interact. energy: 1.838 local terms energy: -89.355354 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -143.038404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.038404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.092479 (E_RNA) where: Base-Base interactions energy: -61.152 where: short stacking energy: -36.540 Base-Backbone interact. energy: -0.241 local terms energy: -81.698634 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -0.416 Dist. restrs. and SS energy: 0.054 (S_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: 94 Temperature: 1.285714 Total energy: -153.645080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.645080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.645080 (E_RNA) where: Base-Base interactions energy: -77.295 where: short stacking energy: -53.266 Base-Backbone interact. energy: -0.031 local terms energy: -76.319173 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -9.088 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: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -129.364501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.364501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.420933 (E_RNA) where: Base-Base interactions energy: -49.263 where: short stacking energy: -36.875 Base-Backbone interact. energy: -0.594 local terms energy: -81.563605 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -0.779 Dist. restrs. and SS energy: 2.056 (S_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: 95 Temperature: 0.900000 Total energy: -298.710142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.710142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.710142 (E_RNA) where: Base-Base interactions energy: -162.309 where: short stacking energy: -111.356 Base-Backbone interact. energy: 0.738 local terms energy: -137.139045 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -36.707 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: 95 Temperature: 0.964286 Total energy: -248.004673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.004673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.208416 (E_RNA) where: Base-Base interactions energy: -126.342 where: short stacking energy: -98.780 Base-Backbone interact. energy: -0.829 local terms energy: -121.037915 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -197.692606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.692606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.720064 (E_RNA) where: Base-Base interactions energy: -82.200 where: short stacking energy: -60.048 Base-Backbone interact. energy: -0.112 local terms energy: -115.408150 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -11.292 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -197.183517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.183517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.206977 (E_RNA) where: Base-Base interactions energy: -99.320 where: short stacking energy: -68.249 Base-Backbone interact. energy: 1.118 local terms energy: -100.005124 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -7.110 Dist. restrs. and SS energy: 1.023 (S_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: 95 Temperature: 1.157143 Total energy: -179.188147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.188147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.228516 (E_RNA) where: Base-Base interactions energy: -81.769 where: short stacking energy: -57.356 Base-Backbone interact. energy: -0.926 local terms energy: -96.533757 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -8.334 Dist. restrs. and SS energy: 0.040 (S_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: 95 Temperature: 1.221429 Total energy: -162.642638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.642638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.894647 (E_RNA) where: Base-Base interactions energy: -67.458 where: short stacking energy: -43.397 Base-Backbone interact. energy: -0.119 local terms energy: -95.318239 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -148.260506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.260506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.260506 (E_RNA) where: Base-Base interactions energy: -60.920 where: short stacking energy: -38.340 Base-Backbone interact. energy: 0.412 local terms energy: -87.751863 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -4.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -106.745734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.745734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.403459 (E_RNA) where: Base-Base interactions energy: -43.935 where: short stacking energy: -30.149 Base-Backbone interact. energy: -0.789 local terms energy: -63.678680 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: 7.102 Dist. restrs. and SS energy: 1.658 (S_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: 96 Temperature: 0.900000 Total energy: -289.186583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.186583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.199192 (E_RNA) where: Base-Base interactions energy: -150.036 where: short stacking energy: -108.140 Base-Backbone interact. energy: -0.148 local terms energy: -139.015243 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.013 (S_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: 96 Temperature: 0.964286 Total energy: -230.345984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.345984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.345984 (E_RNA) where: Base-Base interactions energy: -113.427 where: short stacking energy: -83.459 Base-Backbone interact. energy: -0.470 local terms energy: -116.449457 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -218.353055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.353055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.353055 (E_RNA) where: Base-Base interactions energy: -101.964 where: short stacking energy: -72.436 Base-Backbone interact. energy: -0.657 local terms energy: -115.731714 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -17.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -192.093977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.093977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.158145 (E_RNA) where: Base-Base interactions energy: -83.058 where: short stacking energy: -49.402 Base-Backbone interact. energy: 0.229 local terms energy: -109.329692 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.064 (S_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: 96 Temperature: 1.157143 Total energy: -174.033983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.033983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.179970 (E_RNA) where: Base-Base interactions energy: -80.301 where: short stacking energy: -54.684 Base-Backbone interact. energy: 0.153 local terms energy: -94.031887 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -13.703 Dist. restrs. and SS energy: 0.146 (S_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: 1.221429 Total energy: -198.964519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.964519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.044441 (E_RNA) where: Base-Base interactions energy: -99.573 where: short stacking energy: -66.423 Base-Backbone interact. energy: -1.238 local terms energy: -98.233131 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -15.354 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -143.459582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.459582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.459582 (E_RNA) where: Base-Base interactions energy: -68.864 where: short stacking energy: -41.538 Base-Backbone interact. energy: 1.161 local terms energy: -75.756271 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -0.896 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: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -95.943236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.943236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.049969 (E_RNA) where: Base-Base interactions energy: -20.756 where: short stacking energy: -19.703 Base-Backbone interact. energy: 0.175 local terms energy: -81.468464 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: 4.698 Dist. restrs. and SS energy: 6.107 (S_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: 97 Temperature: 0.900000 Total energy: -304.682605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.682605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.685700 (E_RNA) where: Base-Base interactions energy: -176.232 where: short stacking energy: -131.501 Base-Backbone interact. energy: -0.109 local terms energy: -128.344243 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -228.724279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.724279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.773179 (E_RNA) where: Base-Base interactions energy: -109.713 where: short stacking energy: -76.074 Base-Backbone interact. energy: -4.490 local terms energy: -114.570153 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -222.087522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.087522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.496023 (E_RNA) where: Base-Base interactions energy: -104.675 where: short stacking energy: -83.756 Base-Backbone interact. energy: -0.069 local terms energy: -117.752831 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -181.144336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.144336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.166936 (E_RNA) where: Base-Base interactions energy: -94.523 where: short stacking energy: -50.664 Base-Backbone interact. energy: 0.269 local terms energy: -86.912509 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -3.697 Dist. restrs. and SS energy: 0.023 (S_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: 97 Temperature: 1.157143 Total energy: -150.469855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.469855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.567619 (E_RNA) where: Base-Base interactions energy: -74.276 where: short stacking energy: -52.123 Base-Backbone interact. energy: 2.317 local terms energy: -78.609284 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.098 (S_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: 97 Temperature: 1.221429 Total energy: -173.241396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.241396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.383769 (E_RNA) where: Base-Base interactions energy: -78.394 where: short stacking energy: -54.657 Base-Backbone interact. energy: 0.175 local terms energy: -95.164556 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -9.668 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -155.977012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.977012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.977012 (E_RNA) where: Base-Base interactions energy: -80.615 where: short stacking energy: -46.872 Base-Backbone interact. energy: 0.022 local terms energy: -75.383686 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -111.353125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.353125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.214983 (E_RNA) where: Base-Base interactions energy: -44.282 where: short stacking energy: -43.893 Base-Backbone interact. energy: -0.482 local terms energy: -74.450837 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -3.018 Dist. restrs. and SS energy: 7.862 (S_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: 98 Temperature: 0.900000 Total energy: -317.579342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.579342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.583104 (E_RNA) where: Base-Base interactions energy: -173.116 where: short stacking energy: -130.250 Base-Backbone interact. energy: -0.466 local terms energy: -144.001101 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -231.797692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.797692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.797692 (E_RNA) where: Base-Base interactions energy: -112.744 where: short stacking energy: -73.676 Base-Backbone interact. energy: -0.682 local terms energy: -118.372381 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -14.179 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: 4 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -232.370857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.370857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.370857 (E_RNA) where: Base-Base interactions energy: -122.577 where: short stacking energy: -96.125 Base-Backbone interact. energy: 3.742 local terms energy: -113.535652 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -175.938161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.938161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.938161 (E_RNA) where: Base-Base interactions energy: -84.436 where: short stacking energy: -55.014 Base-Backbone interact. energy: 0.100 local terms energy: -91.602158 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -9.508 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -170.447198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.447198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.497315 (E_RNA) where: Base-Base interactions energy: -83.234 where: short stacking energy: -46.460 Base-Backbone interact. energy: -0.360 local terms energy: -86.903022 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -3.631 Dist. restrs. and SS energy: 0.050 (S_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: 98 Temperature: 1.221429 Total energy: -187.289427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.289427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.949669 (E_RNA) where: Base-Base interactions energy: -96.981 where: short stacking energy: -60.078 Base-Backbone interact. energy: 0.476 local terms energy: -95.444719 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -136.253352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.253352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.799453 (E_RNA) where: Base-Base interactions energy: -60.939 where: short stacking energy: -47.956 Base-Backbone interact. energy: -0.287 local terms energy: -75.573942 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -1.916 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -154.038763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.038763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.295257 (E_RNA) where: Base-Base interactions energy: -60.950 where: short stacking energy: -35.987 Base-Backbone interact. energy: -0.422 local terms energy: -92.923652 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: 0.256 (S_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: 99 Temperature: 0.900000 Total energy: -302.048861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.048861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.055228 (E_RNA) where: Base-Base interactions energy: -169.703 where: short stacking energy: -125.517 Base-Backbone interact. energy: -0.122 local terms energy: -132.230601 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.964286 Total energy: -230.325502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.325502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.325502 (E_RNA) where: Base-Base interactions energy: -108.967 where: short stacking energy: -84.004 Base-Backbone interact. energy: -0.178 local terms energy: -121.180465 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -17.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -232.078269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.078269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.078269 (E_RNA) where: Base-Base interactions energy: -127.232 where: short stacking energy: -80.474 Base-Backbone interact. energy: 1.238 local terms energy: -106.083963 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -15.626 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: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -194.719028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.719028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.719028 (E_RNA) where: Base-Base interactions energy: -97.222 where: short stacking energy: -68.802 Base-Backbone interact. energy: -0.334 local terms energy: -97.163269 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -10.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -167.666657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.666657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.801973 (E_RNA) where: Base-Base interactions energy: -84.362 where: short stacking energy: -54.262 Base-Backbone interact. energy: 1.026 local terms energy: -84.466143 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: 1.859 Dist. restrs. and SS energy: 0.135 (S_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: 99 Temperature: 1.221429 Total energy: -183.479704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.479704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.071535 (E_RNA) where: Base-Base interactions energy: -97.833 where: short stacking energy: -62.103 Base-Backbone interact. energy: -0.492 local terms energy: -89.745927 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -8.002 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -132.930071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.930071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.996161 (E_RNA) where: Base-Base interactions energy: -65.963 where: short stacking energy: -50.398 Base-Backbone interact. energy: 0.565 local terms energy: -71.597995 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -6.170 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -141.543675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.543675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.543675 (E_RNA) where: Base-Base interactions energy: -77.749 where: short stacking energy: -53.064 Base-Backbone interact. energy: 1.192 local terms energy: -64.987165 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: 0.168 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: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -287.834073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.834073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.840459 (E_RNA) where: Base-Base interactions energy: -150.468 where: short stacking energy: -118.068 Base-Backbone interact. energy: -0.068 local terms energy: -137.304987 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -230.943974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.943974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.010595 (E_RNA) where: Base-Base interactions energy: -101.425 where: short stacking energy: -74.081 Base-Backbone interact. energy: -0.271 local terms energy: -129.315046 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -247.601078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.601078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.601078 (E_RNA) where: Base-Base interactions energy: -124.389 where: short stacking energy: -81.990 Base-Backbone interact. energy: -0.538 local terms energy: -122.674230 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -19.206 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: 3 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -220.851880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.851880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.851880 (E_RNA) where: Base-Base interactions energy: -100.238 where: short stacking energy: -71.621 Base-Backbone interact. energy: -1.109 local terms energy: -119.505291 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -17.567 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: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -194.007906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.007906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.702838 (E_RNA) where: Base-Base interactions energy: -79.781 where: short stacking energy: -63.238 Base-Backbone interact. energy: -0.531 local terms energy: -115.391109 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -160.242546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.242546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.337472 (E_RNA) where: Base-Base interactions energy: -74.946 where: short stacking energy: -51.465 Base-Backbone interact. energy: -0.971 local terms energy: -90.420164 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -9.453 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -152.683570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.683570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.983575 (E_RNA) where: Base-Base interactions energy: -66.132 where: short stacking energy: -46.177 Base-Backbone interact. energy: -0.344 local terms energy: -86.506778 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -1.511 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -122.453741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.453741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.310631 (E_RNA) where: Base-Base interactions energy: -48.755 where: short stacking energy: -44.522 Base-Backbone interact. energy: 1.260 local terms energy: -77.815187 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -3.920 Dist. restrs. and SS energy: 2.857 (S_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: 101 Temperature: 0.900000 Total energy: -297.092864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.092864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.182403 (E_RNA) where: Base-Base interactions energy: -162.582 where: short stacking energy: -116.355 Base-Backbone interact. energy: -0.126 local terms energy: -134.474252 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -251.623340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.623340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.838533 (E_RNA) where: Base-Base interactions energy: -132.644 where: short stacking energy: -90.957 Base-Backbone interact. energy: -0.052 local terms energy: -119.142339 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -222.766715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.766715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.772764 (E_RNA) where: Base-Base interactions energy: -115.588 where: short stacking energy: -90.556 Base-Backbone interact. energy: 1.206 local terms energy: -108.391149 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -18.415 Dist. restrs. and SS energy: 0.006 (S_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: 101 Temperature: 1.092857 Total energy: -185.516645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.516645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.772497 (E_RNA) where: Base-Base interactions energy: -85.594 where: short stacking energy: -53.743 Base-Backbone interact. energy: -1.017 local terms energy: -102.161628 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 3.256 (S_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: 101 Temperature: 1.157143 Total energy: -174.328407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.328407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.374004 (E_RNA) where: Base-Base interactions energy: -81.297 where: short stacking energy: -57.489 Base-Backbone interact. energy: -0.152 local terms energy: -92.925434 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -172.217745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.217745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.040277 (E_RNA) where: Base-Base interactions energy: -66.288 where: short stacking energy: -42.999 Base-Backbone interact. energy: 0.545 local terms energy: -110.297260 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -139.641872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.641872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.896608 (E_RNA) where: Base-Base interactions energy: -60.135 where: short stacking energy: -43.064 Base-Backbone interact. energy: 0.357 local terms energy: -80.119112 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -2.501 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -109.959983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.959983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.921024 (E_RNA) where: Base-Base interactions energy: -42.937 where: short stacking energy: -29.158 Base-Backbone interact. energy: -0.489 local terms energy: -67.495172 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: 0.829 Dist. restrs. and SS energy: 0.961 (S_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: 102 Temperature: 0.900000 Total energy: -277.925052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.925052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.959040 (E_RNA) where: Base-Base interactions energy: -148.376 where: short stacking energy: -106.851 Base-Backbone interact. energy: -0.208 local terms energy: -129.375470 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 0.034 (S_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: 0.964286 Total energy: -249.131658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.131658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.131658 (E_RNA) where: Base-Base interactions energy: -130.009 where: short stacking energy: -85.810 Base-Backbone interact. energy: 1.411 local terms energy: -120.533421 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -220.341822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.341822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.540245 (E_RNA) where: Base-Base interactions energy: -108.166 where: short stacking energy: -75.953 Base-Backbone interact. energy: -0.943 local terms energy: -113.431621 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -11.641 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -220.175378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.175378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.175627 (E_RNA) where: Base-Base interactions energy: -109.250 where: short stacking energy: -78.300 Base-Backbone interact. energy: -0.190 local terms energy: -110.735077 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -18.442 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: 8 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -191.454172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.454172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.964786 (E_RNA) where: Base-Base interactions energy: -91.387 where: short stacking energy: -75.931 Base-Backbone interact. energy: -0.344 local terms energy: -102.234417 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -19.473 Dist. restrs. and SS energy: 2.511 (S_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: 102 Temperature: 1.221429 Total energy: -182.444511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.444511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.444511 (E_RNA) where: Base-Base interactions energy: -88.232 where: short stacking energy: -56.920 Base-Backbone interact. energy: -0.449 local terms energy: -93.763607 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -10.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -141.563361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.563361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.653503 (E_RNA) where: Base-Base interactions energy: -52.372 where: short stacking energy: -38.718 Base-Backbone interact. energy: 1.098 local terms energy: -90.380083 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -6.826 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -114.190405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.190405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.445449 (E_RNA) where: Base-Base interactions energy: -47.469 where: short stacking energy: -33.774 Base-Backbone interact. energy: -0.047 local terms energy: -69.929134 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: 2.020 Dist. restrs. and SS energy: 3.255 (S_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: 103 Temperature: 0.900000 Total energy: -272.112020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.112020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.112020 (E_RNA) where: Base-Base interactions energy: -145.520 where: short stacking energy: -101.652 Base-Backbone interact. energy: -0.258 local terms energy: -126.334723 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -25.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -226.932346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.932346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.976100 (E_RNA) where: Base-Base interactions energy: -118.412 where: short stacking energy: -78.732 Base-Backbone interact. energy: -0.060 local terms energy: -108.504038 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -11.240 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -193.688205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.688205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.108702 (E_RNA) where: Base-Base interactions energy: -92.633 where: short stacking energy: -63.036 Base-Backbone interact. energy: -0.848 local terms energy: -103.627675 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -11.134 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -206.467255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.467255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.521539 (E_RNA) where: Base-Base interactions energy: -109.888 where: short stacking energy: -85.596 Base-Backbone interact. energy: -0.164 local terms energy: -96.469516 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -189.148224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.148224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.683214 (E_RNA) where: Base-Base interactions energy: -98.498 where: short stacking energy: -65.418 Base-Backbone interact. energy: -1.000 local terms energy: -90.185000 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -18.540 Dist. restrs. and SS energy: 0.535 (S_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: 103 Temperature: 1.221429 Total energy: -197.284652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.284652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.427281 (E_RNA) where: Base-Base interactions energy: -103.265 where: short stacking energy: -64.531 Base-Backbone interact. energy: 0.360 local terms energy: -94.521889 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -13.882 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -141.920398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.920398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.184567 (E_RNA) where: Base-Base interactions energy: -64.239 where: short stacking energy: -37.992 Base-Backbone interact. energy: -0.599 local terms energy: -77.347141 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -2.803 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -95.614261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.614261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.893041 (E_RNA) where: Base-Base interactions energy: -37.438 where: short stacking energy: -32.906 Base-Backbone interact. energy: -0.463 local terms energy: -61.992211 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: 9.395 Dist. restrs. and SS energy: 4.279 (S_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: 104 Temperature: 0.900000 Total energy: -267.931180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.931180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.943110 (E_RNA) where: Base-Base interactions energy: -141.397 where: short stacking energy: -101.676 Base-Backbone interact. energy: -0.031 local terms energy: -126.514759 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -253.938845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.938845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.938845 (E_RNA) where: Base-Base interactions energy: -129.269 where: short stacking energy: -92.565 Base-Backbone interact. energy: -0.700 local terms energy: -123.969343 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -219.742055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.742055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.742055 (E_RNA) where: Base-Base interactions energy: -108.628 where: short stacking energy: -82.506 Base-Backbone interact. energy: -0.073 local terms energy: -111.041312 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -15.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -166.830895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.830895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.307853 (E_RNA) where: Base-Base interactions energy: -77.993 where: short stacking energy: -55.473 Base-Backbone interact. energy: 1.195 local terms energy: -93.510458 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -2.482 Dist. restrs. and SS energy: 3.477 (S_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: 104 Temperature: 1.157143 Total energy: -215.780089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.780089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.791149 (E_RNA) where: Base-Base interactions energy: -100.973 where: short stacking energy: -76.754 Base-Backbone interact. energy: -0.154 local terms energy: -114.664183 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -16.056 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -159.130325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.130325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.358033 (E_RNA) where: Base-Base interactions energy: -74.285 where: short stacking energy: -47.186 Base-Backbone interact. energy: -1.485 local terms energy: -84.588012 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -132.526329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.526329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.709467 (E_RNA) where: Base-Base interactions energy: -57.885 where: short stacking energy: -42.611 Base-Backbone interact. energy: -0.264 local terms energy: -76.560864 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -4.034 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -101.240489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.240489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.525493 (E_RNA) where: Base-Base interactions energy: -30.460 where: short stacking energy: -30.460 Base-Backbone interact. energy: -0.765 local terms energy: -75.300730 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -0.922 Dist. restrs. and SS energy: 5.285 (S_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: 105 Temperature: 0.900000 Total energy: -299.935004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.935004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.935004 (E_RNA) where: Base-Base interactions energy: -169.172 where: short stacking energy: -119.334 Base-Backbone interact. energy: -0.099 local terms energy: -130.664106 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -226.727151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.727151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.746341 (E_RNA) where: Base-Base interactions energy: -114.147 where: short stacking energy: -83.449 Base-Backbone interact. energy: -0.263 local terms energy: -112.336603 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.019 (S_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: 105 Temperature: 1.028571 Total energy: -240.022566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.022566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.061490 (E_RNA) where: Base-Base interactions energy: -122.828 where: short stacking energy: -80.574 Base-Backbone interact. energy: -0.909 local terms energy: -116.324619 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -216.851609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.851609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.851609 (E_RNA) where: Base-Base interactions energy: -99.539 where: short stacking energy: -73.218 Base-Backbone interact. energy: -0.112 local terms energy: -117.200684 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -14.204 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: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -186.393364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.393364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.878441 (E_RNA) where: Base-Base interactions energy: -85.302 where: short stacking energy: -58.440 Base-Backbone interact. energy: -0.507 local terms energy: -103.069824 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -10.247 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -153.875793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.875793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.912209 (E_RNA) where: Base-Base interactions energy: -63.385 where: short stacking energy: -31.768 Base-Backbone interact. energy: -0.222 local terms energy: -90.305219 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -1.831 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -128.373486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.373486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.784721 (E_RNA) where: Base-Base interactions energy: -58.188 where: short stacking energy: -27.414 Base-Backbone interact. energy: -1.406 local terms energy: -71.190888 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -4.836 tors. eta vs tors. theta energy: 0.749 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -94.747921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.747921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.095782 (E_RNA) where: Base-Base interactions energy: -22.239 where: short stacking energy: -21.689 Base-Backbone interact. energy: -0.375 local terms energy: -74.481741 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: 0.389 Dist. restrs. and SS energy: 2.348 (S_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: 106 Temperature: 0.900000 Total energy: -298.102575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.102575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.102575 (E_RNA) where: Base-Base interactions energy: -161.744 where: short stacking energy: -117.217 Base-Backbone interact. energy: -0.006 local terms energy: -136.352796 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -220.611345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.611345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.622801 (E_RNA) where: Base-Base interactions energy: -112.541 where: short stacking energy: -84.132 Base-Backbone interact. energy: -0.078 local terms energy: -108.004152 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -13.013 Dist. restrs. and SS energy: 0.011 (S_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: 106 Temperature: 1.028571 Total energy: -236.935471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.935471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.935471 (E_RNA) where: Base-Base interactions energy: -118.280 where: short stacking energy: -76.485 Base-Backbone interact. energy: 0.564 local terms energy: -119.219615 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -210.042263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.042263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.236856 (E_RNA) where: Base-Base interactions energy: -104.407 where: short stacking energy: -78.068 Base-Backbone interact. energy: -0.189 local terms energy: -105.640815 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -12.890 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -177.683326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.683326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.737517 (E_RNA) where: Base-Base interactions energy: -78.558 where: short stacking energy: -57.397 Base-Backbone interact. energy: -0.073 local terms energy: -99.106598 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -7.726 Dist. restrs. and SS energy: 0.054 (S_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: 106 Temperature: 1.221429 Total energy: -169.036757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.036757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.103772 (E_RNA) where: Base-Base interactions energy: -70.737 where: short stacking energy: -50.885 Base-Backbone interact. energy: -0.746 local terms energy: -99.620661 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -7.737 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -134.449287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.449287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.495537 (E_RNA) where: Base-Base interactions energy: -59.917 where: short stacking energy: -26.220 Base-Backbone interact. energy: -0.418 local terms energy: -74.160609 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: 3.808 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -110.824696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.824696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.307840 (E_RNA) where: Base-Base interactions energy: -34.567 where: short stacking energy: -23.985 Base-Backbone interact. energy: -1.559 local terms energy: -77.182059 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: 9.524 Dist. restrs. and SS energy: 2.483 (S_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: 107 Temperature: 0.900000 Total energy: -302.227895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.227895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.317108 (E_RNA) where: Base-Base interactions energy: -166.224 where: short stacking energy: -114.519 Base-Backbone interact. energy: -0.036 local terms energy: -136.057054 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 0.089 (S_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: 107 Temperature: 0.964286 Total energy: -251.985155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.985155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.030093 (E_RNA) where: Base-Base interactions energy: -124.032 where: short stacking energy: -99.278 Base-Backbone interact. energy: -0.044 local terms energy: -127.954809 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -217.546220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.546220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.559399 (E_RNA) where: Base-Base interactions energy: -99.677 where: short stacking energy: -75.673 Base-Backbone interact. energy: -0.155 local terms energy: -117.727348 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -192.614914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.614914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.710995 (E_RNA) where: Base-Base interactions energy: -96.800 where: short stacking energy: -66.992 Base-Backbone interact. energy: -0.470 local terms energy: -95.440506 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 0.096 (S_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: 107 Temperature: 1.157143 Total energy: -183.984768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.984768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.984768 (E_RNA) where: Base-Base interactions energy: -93.679 where: short stacking energy: -66.432 Base-Backbone interact. energy: 0.520 local terms energy: -90.825648 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -12.014 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: 7 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -154.484799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.484799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.885682 (E_RNA) where: Base-Base interactions energy: -66.658 where: short stacking energy: -38.459 Base-Backbone interact. energy: -0.242 local terms energy: -90.985961 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -0.690 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -117.118073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.118073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.233356 (E_RNA) where: Base-Base interactions energy: -37.762 where: short stacking energy: -21.417 Base-Backbone interact. energy: 0.206 local terms energy: -79.677300 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: 0.788 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -136.010678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.010678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.591894 (E_RNA) where: Base-Base interactions energy: -55.082 where: short stacking energy: -36.910 Base-Backbone interact. energy: -0.239 local terms energy: -81.270462 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -1.973 Dist. restrs. and SS energy: 0.581 (S_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: 108 Temperature: 0.900000 Total energy: -298.107230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.107230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.107230 (E_RNA) where: Base-Base interactions energy: -166.751 where: short stacking energy: -108.845 Base-Backbone interact. energy: 0.446 local terms energy: -131.802331 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.964286 Total energy: -258.658596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.658596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.658596 (E_RNA) where: Base-Base interactions energy: -139.128 where: short stacking energy: -80.308 Base-Backbone interact. energy: 0.385 local terms energy: -119.916185 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -19.179 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: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -227.635625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.635625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.635625 (E_RNA) where: Base-Base interactions energy: -107.950 where: short stacking energy: -80.436 Base-Backbone interact. energy: -0.266 local terms energy: -119.419228 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -221.275586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.275586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.307075 (E_RNA) where: Base-Base interactions energy: -115.500 where: short stacking energy: -87.779 Base-Backbone interact. energy: -0.234 local terms energy: -105.573707 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -19.122 Dist. restrs. and SS energy: 0.031 (S_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: 108 Temperature: 1.157143 Total energy: -185.405597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.405597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.424981 (E_RNA) where: Base-Base interactions energy: -100.253 where: short stacking energy: -74.872 Base-Backbone interact. energy: -0.294 local terms energy: -84.878102 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -12.991 Dist. restrs. and SS energy: 0.019 (S_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: 108 Temperature: 1.221429 Total energy: -175.566113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.566113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.019055 (E_RNA) where: Base-Base interactions energy: -78.241 where: short stacking energy: -55.166 Base-Backbone interact. energy: 0.127 local terms energy: -99.905582 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -134.421115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.421115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.321838 (E_RNA) where: Base-Base interactions energy: -51.122 where: short stacking energy: -40.932 Base-Backbone interact. energy: 0.698 local terms energy: -84.898413 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -4.830 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -100.923271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.923271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.665684 (E_RNA) where: Base-Base interactions energy: -43.162 where: short stacking energy: -36.693 Base-Backbone interact. energy: 2.640 local terms energy: -63.143836 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -5.777 tors. eta vs tors. theta energy: -2.209 Dist. restrs. and SS energy: 2.742 (S_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: 109 Temperature: 0.900000 Total energy: -282.390301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.390301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.431617 (E_RNA) where: Base-Base interactions energy: -152.485 where: short stacking energy: -98.648 Base-Backbone interact. energy: 0.261 local terms energy: -130.207766 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: 0.041 (S_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: 109 Temperature: 0.964286 Total energy: -262.599683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.599683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.599683 (E_RNA) where: Base-Base interactions energy: -135.041 where: short stacking energy: -85.078 Base-Backbone interact. energy: -0.568 local terms energy: -126.990996 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -20.901 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: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -260.335178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.335178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.423232 (E_RNA) where: Base-Base interactions energy: -132.481 where: short stacking energy: -104.995 Base-Backbone interact. energy: -0.237 local terms energy: -127.705712 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -208.985598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.985598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.067553 (E_RNA) where: Base-Base interactions energy: -99.725 where: short stacking energy: -72.368 Base-Backbone interact. energy: -0.309 local terms energy: -109.033232 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.082 (S_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: 109 Temperature: 1.157143 Total energy: -204.119822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.119822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.315983 (E_RNA) where: Base-Base interactions energy: -93.658 where: short stacking energy: -65.189 Base-Backbone interact. energy: -0.529 local terms energy: -110.129263 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -161.494657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.494657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.496916 (E_RNA) where: Base-Base interactions energy: -78.355 where: short stacking energy: -53.457 Base-Backbone interact. energy: -0.858 local terms energy: -85.283862 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -10.866 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -138.223721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.223721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.465808 (E_RNA) where: Base-Base interactions energy: -44.354 where: short stacking energy: -37.543 Base-Backbone interact. energy: -0.392 local terms energy: -94.719959 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -3.376 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -102.042858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.042858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.023478 (E_RNA) where: Base-Base interactions energy: -41.665 where: short stacking energy: -40.272 Base-Backbone interact. energy: -0.326 local terms energy: -64.033251 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: 6.780 Dist. restrs. and SS energy: 3.981 (S_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: 110 Temperature: 0.900000 Total energy: -240.779906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.779906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.025388 (E_RNA) where: Base-Base interactions energy: -119.823 where: short stacking energy: -82.484 Base-Backbone interact. energy: -0.505 local terms energy: -120.697162 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -18.089 Dist. restrs. and SS energy: 0.245 (S_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: 0.964286 Total energy: -270.596965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.596965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.623246 (E_RNA) where: Base-Base interactions energy: -142.813 where: short stacking energy: -89.853 Base-Backbone interact. energy: -0.087 local terms energy: -127.723577 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -228.962276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.962276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.980174 (E_RNA) where: Base-Base interactions energy: -110.901 where: short stacking energy: -79.484 Base-Backbone interact. energy: -0.210 local terms energy: -117.868527 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -22.926 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -223.486522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.486522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.551384 (E_RNA) where: Base-Base interactions energy: -116.411 where: short stacking energy: -92.297 Base-Backbone interact. energy: -0.306 local terms energy: -106.833462 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.065 (S_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: 110 Temperature: 1.157143 Total energy: -201.387670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.387670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.387670 (E_RNA) where: Base-Base interactions energy: -90.557 where: short stacking energy: -64.552 Base-Backbone interact. energy: 4.626 local terms energy: -115.456658 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -12.147 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: 7 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -161.587452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.587452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.998598 (E_RNA) where: Base-Base interactions energy: -78.562 where: short stacking energy: -46.153 Base-Backbone interact. energy: -0.665 local terms energy: -86.771820 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -2.228 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -110.382191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.382191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.380333 (E_RNA) where: Base-Base interactions energy: -37.901 where: short stacking energy: -34.561 Base-Backbone interact. energy: -0.439 local terms energy: -76.040158 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: 4.754 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -107.820073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.820073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.640980 (E_RNA) where: Base-Base interactions energy: -36.970 where: short stacking energy: -31.198 Base-Backbone interact. energy: -0.512 local terms energy: -72.159012 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -2.048 Dist. restrs. and SS energy: 1.821 (S_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: 111 Temperature: 0.900000 Total energy: -264.838810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.838810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.845364 (E_RNA) where: Base-Base interactions energy: -139.427 where: short stacking energy: -85.564 Base-Backbone interact. energy: -0.725 local terms energy: -124.693545 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 0.007 (S_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: 111 Temperature: 0.964286 Total energy: -264.939683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.939683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.939683 (E_RNA) where: Base-Base interactions energy: -143.114 where: short stacking energy: -100.002 Base-Backbone interact. energy: -0.105 local terms energy: -121.720852 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -22.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -231.040102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.040102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.138166 (E_RNA) where: Base-Base interactions energy: -111.006 where: short stacking energy: -81.661 Base-Backbone interact. energy: -0.194 local terms energy: -119.938709 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -224.647906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.647906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.677676 (E_RNA) where: Base-Base interactions energy: -104.106 where: short stacking energy: -77.336 Base-Backbone interact. energy: -0.083 local terms energy: -120.488285 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -179.807309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.807309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.037731 (E_RNA) where: Base-Base interactions energy: -96.101 where: short stacking energy: -64.423 Base-Backbone interact. energy: -0.068 local terms energy: -83.869332 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -8.611 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -142.202750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.202750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.845979 (E_RNA) where: Base-Base interactions energy: -60.121 where: short stacking energy: -52.584 Base-Backbone interact. energy: 1.953 local terms energy: -85.678134 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -8.661 Dist. restrs. and SS energy: 1.643 (S_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: 111 Temperature: 1.285714 Total energy: -160.021164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.021164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.974070 (E_RNA) where: Base-Base interactions energy: -67.774 where: short stacking energy: -47.623 Base-Backbone interact. energy: 1.076 local terms energy: -95.276162 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -9.955 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -123.199153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.199153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.125954 (E_RNA) where: Base-Base interactions energy: -45.760 where: short stacking energy: -31.193 Base-Backbone interact. energy: -0.077 local terms energy: -79.288638 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -3.842 Dist. restrs. and SS energy: 1.927 (S_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: 112 Temperature: 0.900000 Total energy: -284.037126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.037126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.037126 (E_RNA) where: Base-Base interactions energy: -156.864 where: short stacking energy: -103.360 Base-Backbone interact. energy: -0.181 local terms energy: -126.991302 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -27.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.964286 Total energy: -265.176558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.176558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.184839 (E_RNA) where: Base-Base interactions energy: -139.680 where: short stacking energy: -84.193 Base-Backbone interact. energy: -0.714 local terms energy: -124.790378 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -212.656268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.656268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.661046 (E_RNA) where: Base-Base interactions energy: -106.039 where: short stacking energy: -63.478 Base-Backbone interact. energy: -0.342 local terms energy: -106.280080 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -194.160348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.160348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.566086 (E_RNA) where: Base-Base interactions energy: -90.535 where: short stacking energy: -45.761 Base-Backbone interact. energy: 1.251 local terms energy: -105.281741 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -165.524665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.524665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.524665 (E_RNA) where: Base-Base interactions energy: -72.484 where: short stacking energy: -46.174 Base-Backbone interact. energy: -0.053 local terms energy: -92.987749 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -4.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -121.501758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.501758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.409252 (E_RNA) where: Base-Base interactions energy: -55.539 where: short stacking energy: -43.927 Base-Backbone interact. energy: -0.632 local terms energy: -69.238823 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -12.308 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -0.992 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -124.389642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.389642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.192312 (E_RNA) where: Base-Base interactions energy: -49.365 where: short stacking energy: -30.600 Base-Backbone interact. energy: -0.367 local terms energy: -75.460545 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: 0.803 (S_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: 112 Temperature: 1.350000 Total energy: -111.199561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.199561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.343799 (E_RNA) where: Base-Base interactions energy: -36.346 where: short stacking energy: -28.651 Base-Backbone interact. energy: -0.584 local terms energy: -75.414176 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: 4.781 Dist. restrs. and SS energy: 1.144 (S_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: 113 Temperature: 0.900000 Total energy: -263.476478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.476478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.515711 (E_RNA) where: Base-Base interactions energy: -136.539 where: short stacking energy: -95.971 Base-Backbone interact. energy: -0.036 local terms energy: -126.940257 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -23.521 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -241.086444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.086444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.153073 (E_RNA) where: Base-Base interactions energy: -136.894 where: short stacking energy: -82.664 Base-Backbone interact. energy: 0.406 local terms energy: -104.665147 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -226.522655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.522655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.525896 (E_RNA) where: Base-Base interactions energy: -108.061 where: short stacking energy: -87.270 Base-Backbone interact. energy: 0.335 local terms energy: -118.799046 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -19.348 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -192.964035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.964035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.975134 (E_RNA) where: Base-Base interactions energy: -101.327 where: short stacking energy: -65.476 Base-Backbone interact. energy: -0.558 local terms energy: -91.090141 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -8.383 Dist. restrs. and SS energy: 0.011 (S_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: 113 Temperature: 1.157143 Total energy: -188.617496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.617496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.617496 (E_RNA) where: Base-Base interactions energy: -83.023 where: short stacking energy: -55.833 Base-Backbone interact. energy: 1.404 local terms energy: -106.999338 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -14.253 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: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -137.519967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.519967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.165299 (E_RNA) where: Base-Base interactions energy: -56.578 where: short stacking energy: -36.614 Base-Backbone interact. energy: -0.285 local terms energy: -81.302492 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -112.046175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.046175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.434063 (E_RNA) where: Base-Base interactions energy: -43.951 where: short stacking energy: -31.824 Base-Backbone interact. energy: 1.600 local terms energy: -74.083265 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: 0.092 Dist. restrs. and SS energy: 4.388 (S_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: 1.350000 Total energy: -112.857953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.857953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.244938 (E_RNA) where: Base-Base interactions energy: -48.356 where: short stacking energy: -36.838 Base-Backbone interact. energy: -0.305 local terms energy: -65.583727 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: 2.157 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -232.784001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.784001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.785190 (E_RNA) where: Base-Base interactions energy: -118.897 where: short stacking energy: -69.051 Base-Backbone interact. energy: -0.533 local terms energy: -113.354500 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -11.587 Dist. restrs. and SS energy: 0.001 (S_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: 114 Temperature: 0.964286 Total energy: -256.752677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.752677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.752677 (E_RNA) where: Base-Base interactions energy: -136.100 where: short stacking energy: -96.269 Base-Backbone interact. energy: -0.023 local terms energy: -120.629930 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -24.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -219.962311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.962311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.962311 (E_RNA) where: Base-Base interactions energy: -119.007 where: short stacking energy: -79.715 Base-Backbone interact. energy: -0.062 local terms energy: -100.893436 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -18.306 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: 114 Temperature: 1.092857 Total energy: -198.793839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.793839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.793839 (E_RNA) where: Base-Base interactions energy: -99.393 where: short stacking energy: -64.656 Base-Backbone interact. energy: -0.266 local terms energy: -99.133958 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -9.940 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: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -188.708637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.708637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.746883 (E_RNA) where: Base-Base interactions energy: -79.455 where: short stacking energy: -49.844 Base-Backbone interact. energy: -1.048 local terms energy: -108.243762 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -11.512 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -148.220057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.220057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.612245 (E_RNA) where: Base-Base interactions energy: -58.244 where: short stacking energy: -45.434 Base-Backbone interact. energy: -0.359 local terms energy: -90.009546 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -4.853 Dist. restrs. and SS energy: 0.392 (S_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: 1.285714 Total energy: -126.666871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.666871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.254286 (E_RNA) where: Base-Base interactions energy: -49.486 where: short stacking energy: -29.504 Base-Backbone interact. energy: 1.059 local terms energy: -79.826760 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: 6.833 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -99.416459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.416459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.734956 (E_RNA) where: Base-Base interactions energy: -24.757 where: short stacking energy: -24.247 Base-Backbone interact. energy: 0.304 local terms energy: -80.282271 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: 2.852 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -238.807503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.807503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.914727 (E_RNA) where: Base-Base interactions energy: -128.719 where: short stacking energy: -84.408 Base-Backbone interact. energy: -0.703 local terms energy: -109.492837 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -16.657 Dist. restrs. and SS energy: 0.107 (S_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: 115 Temperature: 0.964286 Total energy: -250.660632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.660632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.695113 (E_RNA) where: Base-Base interactions energy: -133.603 where: short stacking energy: -102.751 Base-Backbone interact. energy: -0.226 local terms energy: -116.866517 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -23.508 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -221.089238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.089238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.089238 (E_RNA) where: Base-Base interactions energy: -105.464 where: short stacking energy: -76.169 Base-Backbone interact. energy: 0.313 local terms energy: -115.938133 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -179.223872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.223872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.223872 (E_RNA) where: Base-Base interactions energy: -87.347 where: short stacking energy: -51.390 Base-Backbone interact. energy: -0.348 local terms energy: -91.529063 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -7.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -198.898055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.898055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.898055 (E_RNA) where: Base-Base interactions energy: -99.899 where: short stacking energy: -72.084 Base-Backbone interact. energy: -0.340 local terms energy: -98.659645 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -14.241 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: 115 Temperature: 1.221429 Total energy: -137.364075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.364075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.661804 (E_RNA) where: Base-Base interactions energy: -45.922 where: short stacking energy: -40.637 Base-Backbone interact. energy: -0.278 local terms energy: -94.461543 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: 1.227 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -116.533446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.533446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.533383 (E_RNA) where: Base-Base interactions energy: -37.775 where: short stacking energy: -36.765 Base-Backbone interact. energy: -0.371 local terms energy: -81.387772 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -2.963 tors. eta vs tors. theta energy: -1.262 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -111.292819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.292819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.881644 (E_RNA) where: Base-Base interactions energy: -38.812 where: short stacking energy: -31.844 Base-Backbone interact. energy: -1.012 local terms energy: -77.057536 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: 2.060 Dist. restrs. and SS energy: 5.589 (S_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: 116 Temperature: 0.900000 Total energy: -273.384793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.384793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.404136 (E_RNA) where: Base-Base interactions energy: -141.800 where: short stacking energy: -118.046 Base-Backbone interact. energy: -0.089 local terms energy: -131.515473 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 0.019 (S_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: 116 Temperature: 0.964286 Total energy: -237.317671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.317671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.385847 (E_RNA) where: Base-Base interactions energy: -127.240 where: short stacking energy: -76.418 Base-Backbone interact. energy: -0.885 local terms energy: -109.260083 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -14.174 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -209.586260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.586260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.687338 (E_RNA) where: Base-Base interactions energy: -106.785 where: short stacking energy: -76.189 Base-Backbone interact. energy: -0.312 local terms energy: -102.589582 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -16.399 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -200.602344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.602344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.602344 (E_RNA) where: Base-Base interactions energy: -91.721 where: short stacking energy: -67.067 Base-Backbone interact. energy: -0.009 local terms energy: -108.873081 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -17.869 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: 116 Temperature: 1.157143 Total energy: -178.411244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.411244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.517497 (E_RNA) where: Base-Base interactions energy: -88.697 where: short stacking energy: -61.096 Base-Backbone interact. energy: -0.157 local terms energy: -89.664077 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -11.149 Dist. restrs. and SS energy: 0.106 (S_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: 116 Temperature: 1.221429 Total energy: -126.331553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.331553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.473606 (E_RNA) where: Base-Base interactions energy: -42.312 where: short stacking energy: -29.856 Base-Backbone interact. energy: -1.000 local terms energy: -85.161533 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: 2.640 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -108.443922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.443922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.925488 (E_RNA) where: Base-Base interactions energy: -32.592 where: short stacking energy: -19.139 Base-Backbone interact. energy: -0.049 local terms energy: -76.284248 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -1.617 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -118.261917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.261917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.167751 (E_RNA) where: Base-Base interactions energy: -40.787 where: short stacking energy: -34.452 Base-Backbone interact. energy: 0.098 local terms energy: -78.479168 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -11.788 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -7.649 Dist. restrs. and SS energy: 0.906 (S_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: 117 Temperature: 0.900000 Total energy: -278.231268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.231268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.357136 (E_RNA) where: Base-Base interactions energy: -137.511 where: short stacking energy: -110.198 Base-Backbone interact. energy: -0.108 local terms energy: -140.737810 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.126 (S_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: 117 Temperature: 0.964286 Total energy: -253.152295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.152295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.152295 (E_RNA) where: Base-Base interactions energy: -140.870 where: short stacking energy: -72.687 Base-Backbone interact. energy: 0.131 local terms energy: -112.413788 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -17.598 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: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -201.077325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.077325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.088212 (E_RNA) where: Base-Base interactions energy: -90.131 where: short stacking energy: -63.181 Base-Backbone interact. energy: -0.229 local terms energy: -110.728722 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -12.846 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -189.770798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.770798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.053570 (E_RNA) where: Base-Base interactions energy: -91.816 where: short stacking energy: -59.267 Base-Backbone interact. energy: 0.591 local terms energy: -98.828480 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -10.852 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -167.215958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.215958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.239331 (E_RNA) where: Base-Base interactions energy: -75.553 where: short stacking energy: -46.816 Base-Backbone interact. energy: -0.296 local terms energy: -91.390599 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -12.488 Dist. restrs. and SS energy: 0.023 (S_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: 117 Temperature: 1.221429 Total energy: -135.707901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.707901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.262495 (E_RNA) where: Base-Base interactions energy: -60.973 where: short stacking energy: -51.970 Base-Backbone interact. energy: -0.438 local terms energy: -75.851422 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: 1.149 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -134.983095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.983095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.046676 (E_RNA) where: Base-Base interactions energy: -54.221 where: short stacking energy: -33.211 Base-Backbone interact. energy: -0.353 local terms energy: -80.472597 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -4.267 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -122.358361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.358361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.411239 (E_RNA) where: Base-Base interactions energy: -45.906 where: short stacking energy: -22.310 Base-Backbone interact. energy: -0.907 local terms energy: -75.598622 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: 3.182 Dist. restrs. and SS energy: 0.053 (S_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: 118 Temperature: 0.900000 Total energy: -272.692222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.692222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.706565 (E_RNA) where: Base-Base interactions energy: -156.139 where: short stacking energy: -85.213 Base-Backbone interact. energy: -0.690 local terms energy: -115.877034 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -19.012 Dist. restrs. and SS energy: 0.014 (S_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: 118 Temperature: 0.964286 Total energy: -244.951843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.951843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.951843 (E_RNA) where: Base-Base interactions energy: -121.137 where: short stacking energy: -92.727 Base-Backbone interact. energy: -0.016 local terms energy: -123.798345 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -227.664688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.664688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.708332 (E_RNA) where: Base-Base interactions energy: -111.673 where: short stacking energy: -83.787 Base-Backbone interact. energy: -0.193 local terms energy: -115.842143 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -190.424593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.424593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.430565 (E_RNA) where: Base-Base interactions energy: -94.075 where: short stacking energy: -69.361 Base-Backbone interact. energy: -0.066 local terms energy: -96.288972 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -19.797 Dist. restrs. and SS energy: 0.006 (S_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: 118 Temperature: 1.157143 Total energy: -180.142168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.142168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.414150 (E_RNA) where: Base-Base interactions energy: -85.837 where: short stacking energy: -58.284 Base-Backbone interact. energy: -1.078 local terms energy: -93.499466 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -10.007 Dist. restrs. and SS energy: 0.272 (S_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: 118 Temperature: 1.221429 Total energy: -166.208279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.208279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.027438 (E_RNA) where: Base-Base interactions energy: -78.099 where: short stacking energy: -40.616 Base-Backbone interact. energy: 0.197 local terms energy: -89.125325 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: 0.702 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -135.438313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.438313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.438313 (E_RNA) where: Base-Base interactions energy: -47.211 where: short stacking energy: -30.389 Base-Backbone interact. energy: -0.352 local terms energy: -87.875338 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -0.584 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: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -131.438159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.438159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.438159 (E_RNA) where: Base-Base interactions energy: -48.483 where: short stacking energy: -25.205 Base-Backbone interact. energy: -0.176 local terms energy: -82.779721 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -0.098 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -288.552114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.552114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.604133 (E_RNA) where: Base-Base interactions energy: -163.259 where: short stacking energy: -91.159 Base-Backbone interact. energy: 0.349 local terms energy: -125.693480 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 0.052 (S_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: 119 Temperature: 0.964286 Total energy: -256.443729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.443729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.450432 (E_RNA) where: Base-Base interactions energy: -125.128 where: short stacking energy: -94.763 Base-Backbone interact. energy: -0.056 local terms energy: -131.266786 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -238.743299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.743299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.775924 (E_RNA) where: Base-Base interactions energy: -127.087 where: short stacking energy: -88.551 Base-Backbone interact. energy: -0.226 local terms energy: -111.463077 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -182.727223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.727223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.770874 (E_RNA) where: Base-Base interactions energy: -87.344 where: short stacking energy: -63.377 Base-Backbone interact. energy: -0.237 local terms energy: -95.189701 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.044 (S_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: 119 Temperature: 1.157143 Total energy: -206.367208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.367208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.367208 (E_RNA) where: Base-Base interactions energy: -100.076 where: short stacking energy: -74.449 Base-Backbone interact. energy: 0.487 local terms energy: -106.778044 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -18.290 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -145.592606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.592606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.592606 (E_RNA) where: Base-Base interactions energy: -62.151 where: short stacking energy: -41.453 Base-Backbone interact. energy: 0.902 local terms energy: -84.343684 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: 4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -148.913188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.913188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.973302 (E_RNA) where: Base-Base interactions energy: -64.460 where: short stacking energy: -47.969 Base-Backbone interact. energy: -0.569 local terms energy: -83.943443 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -6.465 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -131.573441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.573441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.225415 (E_RNA) where: Base-Base interactions energy: -53.273 where: short stacking energy: -46.004 Base-Backbone interact. energy: -0.216 local terms energy: -79.736683 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -2.490 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -275.131569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.131569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.158568 (E_RNA) where: Base-Base interactions energy: -163.056 where: short stacking energy: -88.804 Base-Backbone interact. energy: -0.423 local terms energy: -111.679895 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -16.680 Dist. restrs. and SS energy: 0.027 (S_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: 120 Temperature: 0.964286 Total energy: -248.797598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.797598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.797598 (E_RNA) where: Base-Base interactions energy: -126.930 where: short stacking energy: -100.871 Base-Backbone interact. energy: -0.110 local terms energy: -121.757776 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -248.103327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.103327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.103327 (E_RNA) where: Base-Base interactions energy: -129.215 where: short stacking energy: -90.616 Base-Backbone interact. energy: -0.230 local terms energy: -118.658666 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -200.150380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.150380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.164717 (E_RNA) where: Base-Base interactions energy: -93.431 where: short stacking energy: -63.176 Base-Backbone interact. energy: 0.612 local terms energy: -107.345096 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -17.433 Dist. restrs. and SS energy: 0.014 (S_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: 120 Temperature: 1.157143 Total energy: -175.631369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.631369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.681349 (E_RNA) where: Base-Base interactions energy: -84.783 where: short stacking energy: -60.640 Base-Backbone interact. energy: -0.523 local terms energy: -90.374527 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -12.811 Dist. restrs. and SS energy: 0.050 (S_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: 120 Temperature: 1.221429 Total energy: -162.519840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.519840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.519840 (E_RNA) where: Base-Base interactions energy: -79.846 where: short stacking energy: -54.275 Base-Backbone interact. energy: -0.425 local terms energy: -82.249161 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -172.923268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.923268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.944854 (E_RNA) where: Base-Base interactions energy: -83.355 where: short stacking energy: -51.242 Base-Backbone interact. energy: -0.371 local terms energy: -89.219047 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -120.656695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.656695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.119720 (E_RNA) where: Base-Base interactions energy: -36.437 where: short stacking energy: -30.537 Base-Backbone interact. energy: -0.367 local terms energy: -87.315701 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -7.187 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -263.719849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.719849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.809748 (E_RNA) where: Base-Base interactions energy: -140.321 where: short stacking energy: -86.723 Base-Backbone interact. energy: 0.994 local terms energy: -124.482529 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -22.751 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.964286 Total energy: -255.918519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.918519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.918519 (E_RNA) where: Base-Base interactions energy: -138.250 where: short stacking energy: -97.706 Base-Backbone interact. energy: 0.576 local terms energy: -118.244156 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -19.016 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: 2 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -239.176043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.176043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.220004 (E_RNA) where: Base-Base interactions energy: -119.833 where: short stacking energy: -86.903 Base-Backbone interact. energy: -0.029 local terms energy: -119.358745 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -196.512236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.512236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.541199 (E_RNA) where: Base-Base interactions energy: -92.868 where: short stacking energy: -68.548 Base-Backbone interact. energy: -1.070 local terms energy: -102.603121 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -12.379 Dist. restrs. and SS energy: 0.029 (S_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: 121 Temperature: 1.157143 Total energy: -186.093253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.093253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.093253 (E_RNA) where: Base-Base interactions energy: -80.785 where: short stacking energy: -59.330 Base-Backbone interact. energy: -0.256 local terms energy: -105.052032 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -179.845132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.845132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.859854 (E_RNA) where: Base-Base interactions energy: -85.756 where: short stacking energy: -51.492 Base-Backbone interact. energy: -1.466 local terms energy: -92.637650 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -7.551 Dist. restrs. and SS energy: 0.015 (S_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: 121 Temperature: 1.285714 Total energy: -142.083656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.083656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.418005 (E_RNA) where: Base-Base interactions energy: -58.673 where: short stacking energy: -29.667 Base-Backbone interact. energy: -1.105 local terms energy: -82.639383 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: 2.743 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -130.404697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.404697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.937947 (E_RNA) where: Base-Base interactions energy: -48.722 where: short stacking energy: -39.293 Base-Backbone interact. energy: -0.344 local terms energy: -82.871437 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -5.787 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -264.645562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.645562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.645562 (E_RNA) where: Base-Base interactions energy: -146.387 where: short stacking energy: -95.205 Base-Backbone interact. energy: -0.473 local terms energy: -117.786028 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -18.747 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: 4 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -241.607954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.607954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.607954 (E_RNA) where: Base-Base interactions energy: -131.181 where: short stacking energy: -83.534 Base-Backbone interact. energy: -1.531 local terms energy: -108.896188 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -18.575 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: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -207.865070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.865070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.039044 (E_RNA) where: Base-Base interactions energy: -97.545 where: short stacking energy: -69.300 Base-Backbone interact. energy: -0.157 local terms energy: -110.336856 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -12.781 Dist. restrs. and SS energy: 0.174 (S_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: 122 Temperature: 1.092857 Total energy: -216.156267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.156267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.162384 (E_RNA) where: Base-Base interactions energy: -102.315 where: short stacking energy: -78.609 Base-Backbone interact. energy: 0.885 local terms energy: -114.732091 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 0.006 (S_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: 122 Temperature: 1.157143 Total energy: -170.108616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.108616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.254201 (E_RNA) where: Base-Base interactions energy: -83.962 where: short stacking energy: -52.605 Base-Backbone interact. energy: -0.403 local terms energy: -85.889448 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -6.683 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -133.774832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.774832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.796807 (E_RNA) where: Base-Base interactions energy: -60.137 where: short stacking energy: -31.068 Base-Backbone interact. energy: -0.416 local terms energy: -73.243432 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: 5.851 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -132.889476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.889476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.208796 (E_RNA) where: Base-Base interactions energy: -52.684 where: short stacking energy: -48.203 Base-Backbone interact. energy: -1.501 local terms energy: -81.023511 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -1.983 Dist. restrs. and SS energy: 2.319 (S_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: 122 Temperature: 1.350000 Total energy: -111.799839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.799839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.172832 (E_RNA) where: Base-Base interactions energy: -42.846 where: short stacking energy: -38.590 Base-Backbone interact. energy: -0.543 local terms energy: -71.783295 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -0.811 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -272.879680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.879680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.953324 (E_RNA) where: Base-Base interactions energy: -145.353 where: short stacking energy: -84.483 Base-Backbone interact. energy: -0.405 local terms energy: -127.195289 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -259.346411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.346411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.370690 (E_RNA) where: Base-Base interactions energy: -138.893 where: short stacking energy: -98.534 Base-Backbone interact. energy: -0.151 local terms energy: -120.326366 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -203.631406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.631406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.631406 (E_RNA) where: Base-Base interactions energy: -103.394 where: short stacking energy: -68.075 Base-Backbone interact. energy: -0.371 local terms energy: -99.866492 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -9.026 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: 7 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -188.018432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.018432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.171158 (E_RNA) where: Base-Base interactions energy: -95.057 where: short stacking energy: -65.106 Base-Backbone interact. energy: 0.169 local terms energy: -93.282654 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -196.682695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.682695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.705778 (E_RNA) where: Base-Base interactions energy: -90.768 where: short stacking energy: -67.506 Base-Backbone interact. energy: 0.263 local terms energy: -106.200306 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -13.850 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -178.611755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.611755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.625562 (E_RNA) where: Base-Base interactions energy: -94.083 where: short stacking energy: -52.259 Base-Backbone interact. energy: -0.664 local terms energy: -83.878655 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -5.050 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -120.111468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.111468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.238458 (E_RNA) where: Base-Base interactions energy: -44.425 where: short stacking energy: -30.059 Base-Backbone interact. energy: -0.720 local terms energy: -78.094384 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: 4.674 Dist. restrs. and SS energy: 3.127 (S_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: 123 Temperature: 1.350000 Total energy: -114.002862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.002862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.280240 (E_RNA) where: Base-Base interactions energy: -44.542 where: short stacking energy: -35.844 Base-Backbone interact. energy: -0.425 local terms energy: -72.313200 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 3.277 (S_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: 124 Temperature: 0.900000 Total energy: -275.636964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.636964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.636964 (E_RNA) where: Base-Base interactions energy: -153.862 where: short stacking energy: -100.530 Base-Backbone interact. energy: -0.594 local terms energy: -121.180586 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -25.975 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: 4 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -253.083246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.083246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.092982 (E_RNA) where: Base-Base interactions energy: -127.409 where: short stacking energy: -94.492 Base-Backbone interact. energy: 0.463 local terms energy: -126.146574 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -216.039281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.039281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.039281 (E_RNA) where: Base-Base interactions energy: -107.797 where: short stacking energy: -78.375 Base-Backbone interact. energy: 0.121 local terms energy: -108.362992 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -13.808 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -184.408390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.408390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.429933 (E_RNA) where: Base-Base interactions energy: -90.338 where: short stacking energy: -49.503 Base-Backbone interact. energy: 0.434 local terms energy: -94.525655 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: 0.022 (S_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: 124 Temperature: 1.157143 Total energy: -182.917886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.917886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.917886 (E_RNA) where: Base-Base interactions energy: -83.972 where: short stacking energy: -55.660 Base-Backbone interact. energy: -0.060 local terms energy: -98.886442 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -10.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -177.260566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.260566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.335529 (E_RNA) where: Base-Base interactions energy: -91.830 where: short stacking energy: -68.119 Base-Backbone interact. energy: -0.351 local terms energy: -85.154247 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -11.409 Dist. restrs. and SS energy: 0.075 (S_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: 124 Temperature: 1.285714 Total energy: -132.759079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.759079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.077907 (E_RNA) where: Base-Base interactions energy: -55.655 where: short stacking energy: -43.255 Base-Backbone interact. energy: -0.163 local terms energy: -78.259784 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -1.356 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -114.142605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.142605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.597172 (E_RNA) where: Base-Base interactions energy: -39.262 where: short stacking energy: -25.982 Base-Backbone interact. energy: -0.307 local terms energy: -75.028273 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: 0.927 Dist. restrs. and SS energy: 0.455 (S_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: 125 Temperature: 0.900000 Total energy: -289.490912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.490912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.515465 (E_RNA) where: Base-Base interactions energy: -153.754 where: short stacking energy: -101.511 Base-Backbone interact. energy: -0.531 local terms energy: -135.231094 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -264.993092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.993092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.224469 (E_RNA) where: Base-Base interactions energy: -135.334 where: short stacking energy: -99.685 Base-Backbone interact. energy: -0.261 local terms energy: -129.629246 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -29.067 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -221.052000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.052000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.071439 (E_RNA) where: Base-Base interactions energy: -107.563 where: short stacking energy: -82.379 Base-Backbone interact. energy: -0.223 local terms energy: -113.285814 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -188.685537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.685537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.724871 (E_RNA) where: Base-Base interactions energy: -87.874 where: short stacking energy: -53.115 Base-Backbone interact. energy: 0.745 local terms energy: -101.596213 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -10.814 Dist. restrs. and SS energy: 0.039 (S_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: 125 Temperature: 1.157143 Total energy: -173.967971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.967971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.005330 (E_RNA) where: Base-Base interactions energy: -81.497 where: short stacking energy: -51.851 Base-Backbone interact. energy: -0.960 local terms energy: -91.548423 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -5.862 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -154.826911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.826911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.826911 (E_RNA) where: Base-Base interactions energy: -63.298 where: short stacking energy: -39.616 Base-Backbone interact. energy: -0.093 local terms energy: -91.435627 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -116.045749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.045749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.700393 (E_RNA) where: Base-Base interactions energy: -39.685 where: short stacking energy: -38.302 Base-Backbone interact. energy: 1.870 local terms energy: -80.885175 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -3.088 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -113.521602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.521602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.049683 (E_RNA) where: Base-Base interactions energy: -44.285 where: short stacking energy: -38.295 Base-Backbone interact. energy: 1.050 local terms energy: -79.814188 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: 9.528 (S_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: 126 Temperature: 0.900000 Total energy: -297.720316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.720316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.720316 (E_RNA) where: Base-Base interactions energy: -169.565 where: short stacking energy: -104.742 Base-Backbone interact. energy: -0.371 local terms energy: -127.783740 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -242.291323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.291323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.393613 (E_RNA) where: Base-Base interactions energy: -119.094 where: short stacking energy: -82.859 Base-Backbone interact. energy: -0.175 local terms energy: -123.125025 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -218.171271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.171271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.171271 (E_RNA) where: Base-Base interactions energy: -110.492 where: short stacking energy: -78.298 Base-Backbone interact. energy: -0.314 local terms energy: -107.365697 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -16.144 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: 7 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -187.623846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.623846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.648684 (E_RNA) where: Base-Base interactions energy: -88.624 where: short stacking energy: -62.489 Base-Backbone interact. energy: -0.770 local terms energy: -98.254540 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -4.680 tors. eta vs tors. theta energy: -11.804 Dist. restrs. and SS energy: 0.025 (S_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: 126 Temperature: 1.157143 Total energy: -164.288684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.288684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.288684 (E_RNA) where: Base-Base interactions energy: -78.115 where: short stacking energy: -45.605 Base-Backbone interact. energy: -0.400 local terms energy: -85.774049 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -6.072 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: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -155.576284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.576284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.785183 (E_RNA) where: Base-Base interactions energy: -66.455 where: short stacking energy: -39.622 Base-Backbone interact. energy: 1.019 local terms energy: -90.349216 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -1.926 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -122.833371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.833371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.064583 (E_RNA) where: Base-Base interactions energy: -55.332 where: short stacking energy: -44.075 Base-Backbone interact. energy: -0.563 local terms energy: -74.168950 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: 0.838 Dist. restrs. and SS energy: 7.231 (S_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: 126 Temperature: 1.350000 Total energy: -117.820317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.820317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.466314 (E_RNA) where: Base-Base interactions energy: -46.432 where: short stacking energy: -46.432 Base-Backbone interact. energy: 0.642 local terms energy: -75.676665 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -7.423 Dist. restrs. and SS energy: 3.646 (S_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: 127 Temperature: 0.900000 Total energy: -292.628139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.628139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.628139 (E_RNA) where: Base-Base interactions energy: -164.194 where: short stacking energy: -107.022 Base-Backbone interact. energy: -0.329 local terms energy: -128.105264 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -259.977436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.977436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.977436 (E_RNA) where: Base-Base interactions energy: -140.230 where: short stacking energy: -96.498 Base-Backbone interact. energy: -0.042 local terms energy: -119.704755 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -29.558 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: 127 Temperature: 1.028571 Total energy: -229.308290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.308290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.308290 (E_RNA) where: Base-Base interactions energy: -112.871 where: short stacking energy: -78.495 Base-Backbone interact. energy: -0.187 local terms energy: -116.250358 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -19.223 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -192.651914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.651914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.651914 (E_RNA) where: Base-Base interactions energy: -94.060 where: short stacking energy: -60.118 Base-Backbone interact. energy: 0.423 local terms energy: -99.014636 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -12.410 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: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -186.892459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.892459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.073940 (E_RNA) where: Base-Base interactions energy: -85.871 where: short stacking energy: -60.398 Base-Backbone interact. energy: -0.881 local terms energy: -100.321930 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -13.442 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -161.820389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.820389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.871650 (E_RNA) where: Base-Base interactions energy: -81.758 where: short stacking energy: -55.435 Base-Backbone interact. energy: -0.243 local terms energy: -79.870973 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -102.496661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.496661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.510910 (E_RNA) where: Base-Base interactions energy: -39.770 where: short stacking energy: -34.799 Base-Backbone interact. energy: -0.669 local terms energy: -68.072048 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: 1.901 Dist. restrs. and SS energy: 6.014 (S_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: 1.350000 Total energy: -117.908009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.908009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.245343 (E_RNA) where: Base-Base interactions energy: -48.031 where: short stacking energy: -39.516 Base-Backbone interact. energy: -0.107 local terms energy: -72.107511 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -5.558 Dist. restrs. and SS energy: 2.337 (S_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: 128 Temperature: 0.900000 Total energy: -265.185365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.185365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.269017 (E_RNA) where: Base-Base interactions energy: -133.000 where: short stacking energy: -92.045 Base-Backbone interact. energy: -0.158 local terms energy: -132.110660 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 0.084 (S_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: 128 Temperature: 0.964286 Total energy: -282.618995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.618995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.659521 (E_RNA) where: Base-Base interactions energy: -157.281 where: short stacking energy: -99.496 Base-Backbone interact. energy: 0.913 local terms energy: -126.291760 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -30.303 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -231.119182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.119182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.119182 (E_RNA) where: Base-Base interactions energy: -112.456 where: short stacking energy: -84.168 Base-Backbone interact. energy: -0.394 local terms energy: -118.269811 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -18.578 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -190.941557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.941557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.006108 (E_RNA) where: Base-Base interactions energy: -86.477 where: short stacking energy: -55.032 Base-Backbone interact. energy: -0.563 local terms energy: -103.966139 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -9.232 Dist. restrs. and SS energy: 0.065 (S_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: 128 Temperature: 1.157143 Total energy: -187.324905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.324905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.403795 (E_RNA) where: Base-Base interactions energy: -92.271 where: short stacking energy: -54.202 Base-Backbone interact. energy: 2.186 local terms energy: -97.318934 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -12.469 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -182.911940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.911940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.990920 (E_RNA) where: Base-Base interactions energy: -76.162 where: short stacking energy: -50.687 Base-Backbone interact. energy: -0.055 local terms energy: -106.774519 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -8.128 Dist. restrs. and SS energy: 0.079 (S_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: 1.285714 Total energy: -130.358386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.358386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.009893 (E_RNA) where: Base-Base interactions energy: -59.895 where: short stacking energy: -41.028 Base-Backbone interact. energy: -0.364 local terms energy: -70.751410 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -0.777 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -124.159821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.159821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.656575 (E_RNA) where: Base-Base interactions energy: -49.197 where: short stacking energy: -45.013 Base-Backbone interact. energy: -0.428 local terms energy: -80.031658 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: 0.810 Dist. restrs. and SS energy: 5.497 (S_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: 129 Temperature: 0.900000 Total energy: -257.709079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.709079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.746374 (E_RNA) where: Base-Base interactions energy: -135.093 where: short stacking energy: -91.454 Base-Backbone interact. energy: -0.120 local terms energy: -122.534104 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 0.037 (S_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: 129 Temperature: 0.964286 Total energy: -290.668691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.668691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.668691 (E_RNA) where: Base-Base interactions energy: -166.253 where: short stacking energy: -97.485 Base-Backbone interact. energy: -0.197 local terms energy: -124.219100 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -26.832 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -235.449619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.449619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.449619 (E_RNA) where: Base-Base interactions energy: -124.957 where: short stacking energy: -83.242 Base-Backbone interact. energy: -0.373 local terms energy: -110.118987 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -193.794478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.794478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.822286 (E_RNA) where: Base-Base interactions energy: -82.952 where: short stacking energy: -61.376 Base-Backbone interact. energy: -0.280 local terms energy: -110.590890 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 0.028 (S_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: 129 Temperature: 1.157143 Total energy: -179.954766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.954766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.121398 (E_RNA) where: Base-Base interactions energy: -85.181 where: short stacking energy: -61.042 Base-Backbone interact. energy: -0.142 local terms energy: -94.799141 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -7.635 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -181.436012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.436012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.466379 (E_RNA) where: Base-Base interactions energy: -94.635 where: short stacking energy: -59.633 Base-Backbone interact. energy: -0.055 local terms energy: -86.776267 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -10.263 Dist. restrs. and SS energy: 0.030 (S_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: 1.285714 Total energy: -119.433265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.433265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.911247 (E_RNA) where: Base-Base interactions energy: -42.911 where: short stacking energy: -28.045 Base-Backbone interact. energy: -0.521 local terms energy: -77.479426 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: 2.607 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -99.684834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.684834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.356375 (E_RNA) where: Base-Base interactions energy: -32.854 where: short stacking energy: -26.258 Base-Backbone interact. energy: -0.443 local terms energy: -68.059544 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: 6.155 Dist. restrs. and SS energy: 1.672 (S_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: 130 Temperature: 0.900000 Total energy: -280.214581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.214581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.387905 (E_RNA) where: Base-Base interactions energy: -152.823 where: short stacking energy: -99.280 Base-Backbone interact. energy: -0.277 local terms energy: -127.288124 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -28.765 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -248.287825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.287825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.287825 (E_RNA) where: Base-Base interactions energy: -131.862 where: short stacking energy: -87.190 Base-Backbone interact. energy: -0.170 local terms energy: -116.255927 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -241.391736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.391736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.391736 (E_RNA) where: Base-Base interactions energy: -126.234 where: short stacking energy: -79.148 Base-Backbone interact. energy: -0.179 local terms energy: -114.978779 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -196.839325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.839325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.881537 (E_RNA) where: Base-Base interactions energy: -103.816 where: short stacking energy: -66.160 Base-Backbone interact. energy: -2.401 local terms energy: -90.664888 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -10.858 Dist. restrs. and SS energy: 0.042 (S_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: 130 Temperature: 1.157143 Total energy: -198.723083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.723083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.726374 (E_RNA) where: Base-Base interactions energy: -99.578 where: short stacking energy: -70.213 Base-Backbone interact. energy: 1.032 local terms energy: -100.180324 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -11.880 Dist. restrs. and SS energy: 0.003 (S_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: 130 Temperature: 1.221429 Total energy: -154.364487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.364487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.411535 (E_RNA) where: Base-Base interactions energy: -77.144 where: short stacking energy: -53.838 Base-Backbone interact. energy: -0.124 local terms energy: -77.143511 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -113.116571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.116571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.304966 (E_RNA) where: Base-Base interactions energy: -40.585 where: short stacking energy: -34.809 Base-Backbone interact. energy: -0.610 local terms energy: -77.110238 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: 3.477 Dist. restrs. and SS energy: 5.188 (S_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: 1.350000 Total energy: -123.677370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.677370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.273745 (E_RNA) where: Base-Base interactions energy: -47.711 where: short stacking energy: -36.789 Base-Backbone interact. energy: -0.206 local terms energy: -76.356398 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -3.071 Dist. restrs. and SS energy: 0.596 (S_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: 131 Temperature: 0.900000 Total energy: -277.101350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.101350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.101350 (E_RNA) where: Base-Base interactions energy: -152.043 where: short stacking energy: -92.870 Base-Backbone interact. energy: -0.428 local terms energy: -124.630894 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -261.547563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.547563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.547563 (E_RNA) where: Base-Base interactions energy: -141.862 where: short stacking energy: -105.152 Base-Backbone interact. energy: 1.110 local terms energy: -120.795542 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -248.196657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.196657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.196657 (E_RNA) where: Base-Base interactions energy: -130.110 where: short stacking energy: -86.708 Base-Backbone interact. energy: -0.105 local terms energy: -117.981328 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -23.720 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -205.564096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.564096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.880505 (E_RNA) where: Base-Base interactions energy: -104.217 where: short stacking energy: -64.455 Base-Backbone interact. energy: -0.315 local terms energy: -101.349214 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -12.814 Dist. restrs. and SS energy: 0.316 (S_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: 131 Temperature: 1.157143 Total energy: -208.006383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.006383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.109868 (E_RNA) where: Base-Base interactions energy: -111.936 where: short stacking energy: -58.852 Base-Backbone interact. energy: 0.596 local terms energy: -96.770164 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -7.498 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -108.125506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.125506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.278350 (E_RNA) where: Base-Base interactions energy: -26.086 where: short stacking energy: -26.186 Base-Backbone interact. energy: -1.070 local terms energy: -83.122480 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: 3.228 Dist. restrs. and SS energy: 2.153 (S_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: 1.285714 Total energy: -143.575153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.575153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.575153 (E_RNA) where: Base-Base interactions energy: -61.612 where: short stacking energy: -31.311 Base-Backbone interact. energy: -0.381 local terms energy: -81.582001 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: 0.908 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -117.738759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.738759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.179727 (E_RNA) where: Base-Base interactions energy: -37.418 where: short stacking energy: -23.886 Base-Backbone interact. energy: 1.701 local terms energy: -82.462239 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: 3.336 Dist. restrs. and SS energy: 0.441 (S_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: 132 Temperature: 0.900000 Total energy: -264.741420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.741420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.886764 (E_RNA) where: Base-Base interactions energy: -138.430 where: short stacking energy: -96.699 Base-Backbone interact. energy: 0.508 local terms energy: -126.964653 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -26.268 Dist. restrs. and SS energy: 0.145 (S_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: 132 Temperature: 0.964286 Total energy: -275.374476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.374476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.522322 (E_RNA) where: Base-Base interactions energy: -153.353 where: short stacking energy: -93.670 Base-Backbone interact. energy: 0.053 local terms energy: -122.223012 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -21.845 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -262.125871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.125871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.126984 (E_RNA) where: Base-Base interactions energy: -139.420 where: short stacking energy: -103.672 Base-Backbone interact. energy: -0.248 local terms energy: -122.458587 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -196.803460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.803460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.803460 (E_RNA) where: Base-Base interactions energy: -101.965 where: short stacking energy: -71.547 Base-Backbone interact. energy: 0.872 local terms energy: -95.710282 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -12.216 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: 1 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -200.935392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.935392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.161144 (E_RNA) where: Base-Base interactions energy: -104.662 where: short stacking energy: -54.611 Base-Backbone interact. energy: -0.477 local terms energy: -96.021986 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -130.350990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.350990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.568108 (E_RNA) where: Base-Base interactions energy: -52.555 where: short stacking energy: -38.255 Base-Backbone interact. energy: 2.887 local terms energy: -81.900937 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: 0.216 Dist. restrs. and SS energy: 1.217 (S_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: 1.285714 Total energy: -124.944571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.944571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.208186 (E_RNA) where: Base-Base interactions energy: -46.149 where: short stacking energy: -36.446 Base-Backbone interact. energy: -0.564 local terms energy: -78.495719 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -11.613 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: 0.264 (S_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: 132 Temperature: 1.350000 Total energy: -89.242153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.242153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.404275 (E_RNA) where: Base-Base interactions energy: -24.569 where: short stacking energy: -20.360 Base-Backbone interact. energy: 0.382 local terms energy: -70.216549 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: 9.984 Dist. restrs. and SS energy: 5.162 (S_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: 133 Temperature: 0.900000 Total energy: -278.412230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.412230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.466750 (E_RNA) where: Base-Base interactions energy: -146.625 where: short stacking energy: -104.056 Base-Backbone interact. energy: -0.282 local terms energy: -131.559905 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 0.055 (S_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: 133 Temperature: 0.964286 Total energy: -289.412081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.412081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.412081 (E_RNA) where: Base-Base interactions energy: -163.263 where: short stacking energy: -95.254 Base-Backbone interact. energy: 0.188 local terms energy: -126.336403 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -234.555880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.555880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.571993 (E_RNA) where: Base-Base interactions energy: -131.995 where: short stacking energy: -86.967 Base-Backbone interact. energy: 0.264 local terms energy: -102.841181 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 0.016 (S_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: 133 Temperature: 1.092857 Total energy: -250.284980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.284980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.310273 (E_RNA) where: Base-Base interactions energy: -127.881 where: short stacking energy: -73.239 Base-Backbone interact. energy: -0.316 local terms energy: -122.113226 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -24.458 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -183.934000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.934000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.934000 (E_RNA) where: Base-Base interactions energy: -93.179 where: short stacking energy: -66.305 Base-Backbone interact. energy: -0.106 local terms energy: -90.649475 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -9.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -162.439003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.439003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.669775 (E_RNA) where: Base-Base interactions energy: -88.392 where: short stacking energy: -49.676 Base-Backbone interact. energy: -0.252 local terms energy: -74.026198 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: 0.707 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -129.135997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.135997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.904625 (E_RNA) where: Base-Base interactions energy: -50.612 where: short stacking energy: -41.385 Base-Backbone interact. energy: -0.386 local terms energy: -82.906387 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: 2.576 Dist. restrs. and SS energy: 4.769 (S_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: 133 Temperature: 1.350000 Total energy: -108.770719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.770719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.284915 (E_RNA) where: Base-Base interactions energy: -33.536 where: short stacking energy: -33.536 Base-Backbone interact. energy: -0.858 local terms energy: -80.890806 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: 8.997 Dist. restrs. and SS energy: 6.514 (S_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: 134 Temperature: 0.900000 Total energy: -303.768999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.768999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.768999 (E_RNA) where: Base-Base interactions energy: -172.288 where: short stacking energy: -110.336 Base-Backbone interact. energy: -0.270 local terms energy: -131.210425 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -29.454 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: 4 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -273.791443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.791443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.915956 (E_RNA) where: Base-Base interactions energy: -151.280 where: short stacking energy: -104.757 Base-Backbone interact. energy: -0.257 local terms energy: -122.378980 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -26.071 Dist. restrs. and SS energy: 0.125 (S_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: 134 Temperature: 1.028571 Total energy: -249.181572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.181572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.181572 (E_RNA) where: Base-Base interactions energy: -134.084 where: short stacking energy: -74.117 Base-Backbone interact. energy: -1.002 local terms energy: -114.095486 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -14.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -216.735602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.735602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.015650 (E_RNA) where: Base-Base interactions energy: -107.152 where: short stacking energy: -76.466 Base-Backbone interact. energy: -0.078 local terms energy: -109.785962 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 0.280 (S_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: 134 Temperature: 1.157143 Total energy: -179.429046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.429046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.443474 (E_RNA) where: Base-Base interactions energy: -74.831 where: short stacking energy: -52.855 Base-Backbone interact. energy: -0.319 local terms energy: -104.293138 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -6.146 Dist. restrs. and SS energy: 0.014 (S_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: 134 Temperature: 1.221429 Total energy: -170.016037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.016037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.016037 (E_RNA) where: Base-Base interactions energy: -75.857 where: short stacking energy: -46.936 Base-Backbone interact. energy: 0.055 local terms energy: -94.213502 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -3.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -148.835563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.835563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.501346 (E_RNA) where: Base-Base interactions energy: -58.283 where: short stacking energy: -37.829 Base-Backbone interact. energy: 1.250 local terms energy: -92.468871 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -2.894 Dist. restrs. and SS energy: 0.666 (S_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: 134 Temperature: 1.350000 Total energy: -105.044559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.044559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.517455 (E_RNA) where: Base-Base interactions energy: -33.173 where: short stacking energy: -21.223 Base-Backbone interact. energy: -0.609 local terms energy: -71.736269 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: 6.307 Dist. restrs. and SS energy: 0.473 (S_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: 135 Temperature: 0.900000 Total energy: -294.477968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.477968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.477968 (E_RNA) where: Base-Base interactions energy: -163.917 where: short stacking energy: -103.873 Base-Backbone interact. energy: 0.421 local terms energy: -130.981326 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -29.471 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -244.604475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.604475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.710513 (E_RNA) where: Base-Base interactions energy: -123.632 where: short stacking energy: -92.961 Base-Backbone interact. energy: -0.297 local terms energy: -120.782175 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 0.106 (S_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: 135 Temperature: 1.028571 Total energy: -237.616847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.616847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.617200 (E_RNA) where: Base-Base interactions energy: -131.480 where: short stacking energy: -66.179 Base-Backbone interact. energy: -0.624 local terms energy: -105.513553 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -15.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -240.755153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.755153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.771783 (E_RNA) where: Base-Base interactions energy: -125.451 where: short stacking energy: -89.219 Base-Backbone interact. energy: -0.073 local terms energy: -115.248320 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -20.735 Dist. restrs. and SS energy: 0.017 (S_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: 135 Temperature: 1.157143 Total energy: -164.468161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.468161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.468161 (E_RNA) where: Base-Base interactions energy: -80.526 where: short stacking energy: -49.064 Base-Backbone interact. energy: -0.751 local terms energy: -83.190327 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: 1.013 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -150.456304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.456304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.774884 (E_RNA) where: Base-Base interactions energy: -68.093 where: short stacking energy: -44.191 Base-Backbone interact. energy: -1.871 local terms energy: -80.811053 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -1.156 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -121.292403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.292403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.865422 (E_RNA) where: Base-Base interactions energy: -43.524 where: short stacking energy: -40.072 Base-Backbone interact. energy: 0.286 local terms energy: -81.626863 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -5.152 Dist. restrs. and SS energy: 3.573 (S_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: 135 Temperature: 1.350000 Total energy: -116.368608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.368608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.940679 (E_RNA) where: Base-Base interactions energy: -36.839 where: short stacking energy: -29.420 Base-Backbone interact. energy: -1.204 local terms energy: -79.897495 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: 2.804 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -289.213763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.213763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.326628 (E_RNA) where: Base-Base interactions energy: -153.053 where: short stacking energy: -98.585 Base-Backbone interact. energy: 0.249 local terms energy: -136.522509 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -241.366810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.366810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.366810 (E_RNA) where: Base-Base interactions energy: -127.416 where: short stacking energy: -94.377 Base-Backbone interact. energy: -0.147 local terms energy: -113.802875 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -22.304 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: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -231.179971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.179971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.196697 (E_RNA) where: Base-Base interactions energy: -120.204 where: short stacking energy: -80.332 Base-Backbone interact. energy: 0.056 local terms energy: -111.048175 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -237.717971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.717971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.717971 (E_RNA) where: Base-Base interactions energy: -132.520 where: short stacking energy: -80.793 Base-Backbone interact. energy: -0.256 local terms energy: -104.942076 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -16.176 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: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -164.622340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.622340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.622340 (E_RNA) where: Base-Base interactions energy: -76.689 where: short stacking energy: -47.311 Base-Backbone interact. energy: -0.851 local terms energy: -87.081675 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -19.898 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: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -163.757942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.757942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.774971 (E_RNA) where: Base-Base interactions energy: -71.465 where: short stacking energy: -46.173 Base-Backbone interact. energy: -0.320 local terms energy: -91.989991 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: 0.017 (S_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: 136 Temperature: 1.285714 Total energy: -136.206991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.206991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.215639 (E_RNA) where: Base-Base interactions energy: -54.530 where: short stacking energy: -38.397 Base-Backbone interact. energy: -0.480 local terms energy: -82.205090 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -2.355 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -119.441069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.441069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.140846 (E_RNA) where: Base-Base interactions energy: -43.651 where: short stacking energy: -43.651 Base-Backbone interact. energy: -0.252 local terms energy: -79.238141 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -0.933 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -296.015565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.015565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.015565 (E_RNA) where: Base-Base interactions energy: -165.455 where: short stacking energy: -103.828 Base-Backbone interact. energy: 0.338 local terms energy: -130.899054 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.964286 Total energy: -268.730799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.730799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.732615 (E_RNA) where: Base-Base interactions energy: -145.346 where: short stacking energy: -98.180 Base-Backbone interact. energy: -0.045 local terms energy: -123.341601 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -30.254 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -229.284239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.284239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.326761 (E_RNA) where: Base-Base interactions energy: -113.150 where: short stacking energy: -86.913 Base-Backbone interact. energy: 0.332 local terms energy: -116.509202 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -22.276 Dist. restrs. and SS energy: 0.043 (S_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: 137 Temperature: 1.092857 Total energy: -233.667233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.667233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.679648 (E_RNA) where: Base-Base interactions energy: -121.909 where: short stacking energy: -68.911 Base-Backbone interact. energy: -0.396 local terms energy: -111.374215 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -12.778 Dist. restrs. and SS energy: 0.012 (S_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: 137 Temperature: 1.157143 Total energy: -159.265673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.265673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.411314 (E_RNA) where: Base-Base interactions energy: -67.657 where: short stacking energy: -45.225 Base-Backbone interact. energy: -0.119 local terms energy: -91.635045 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -2.624 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -156.002388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.002388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.120078 (E_RNA) where: Base-Base interactions energy: -62.400 where: short stacking energy: -42.527 Base-Backbone interact. energy: 2.486 local terms energy: -96.206790 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -4.669 Dist. restrs. and SS energy: 0.118 (S_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: 137 Temperature: 1.285714 Total energy: -157.700592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.700592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.707909 (E_RNA) where: Base-Base interactions energy: -83.835 where: short stacking energy: -38.599 Base-Backbone interact. energy: -0.401 local terms energy: -73.471973 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: 3.868 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -138.591839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.591839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.354497 (E_RNA) where: Base-Base interactions energy: -42.977 where: short stacking energy: -35.560 Base-Backbone interact. energy: -0.429 local terms energy: -95.948189 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: 0.112 Dist. restrs. and SS energy: 0.763 (S_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: 138 Temperature: 0.900000 Total energy: -280.293471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.293471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.293471 (E_RNA) where: Base-Base interactions energy: -146.730 where: short stacking energy: -98.244 Base-Backbone interact. energy: -0.114 local terms energy: -133.448997 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -287.890702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.890702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.890702 (E_RNA) where: Base-Base interactions energy: -168.061 where: short stacking energy: -104.008 Base-Backbone interact. energy: -0.209 local terms energy: -119.620336 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -236.341836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.341836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.477790 (E_RNA) where: Base-Base interactions energy: -123.348 where: short stacking energy: -66.140 Base-Backbone interact. energy: -0.120 local terms energy: -113.009074 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -14.022 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -223.201642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.201642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.245262 (E_RNA) where: Base-Base interactions energy: -108.885 where: short stacking energy: -79.299 Base-Backbone interact. energy: 0.141 local terms energy: -114.501364 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -161.985148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.985148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.985148 (E_RNA) where: Base-Base interactions energy: -71.989 where: short stacking energy: -37.214 Base-Backbone interact. energy: -0.697 local terms energy: -89.298894 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: 0.854 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: 7 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -159.403609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.403609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.449976 (E_RNA) where: Base-Base interactions energy: -63.902 where: short stacking energy: -34.624 Base-Backbone interact. energy: -0.881 local terms energy: -94.667581 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -4.812 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -109.603062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.603062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.568327 (E_RNA) where: Base-Base interactions energy: -34.626 where: short stacking energy: -30.554 Base-Backbone interact. energy: -1.144 local terms energy: -78.798737 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: 8.834 Dist. restrs. and SS energy: 4.965 (S_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: 1.350000 Total energy: -112.480963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.480963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.184232 (E_RNA) where: Base-Base interactions energy: -53.493 where: short stacking energy: -40.190 Base-Backbone interact. energy: -0.082 local terms energy: -59.609247 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -2.288 Dist. restrs. and SS energy: 0.703 (S_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: 139 Temperature: 0.900000 Total energy: -284.261601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.261601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.261601 (E_RNA) where: Base-Base interactions energy: -153.039 where: short stacking energy: -107.915 Base-Backbone interact. energy: -0.139 local terms energy: -131.083522 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -29.445 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: 5 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -283.719768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.719768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.719768 (E_RNA) where: Base-Base interactions energy: -162.498 where: short stacking energy: -105.394 Base-Backbone interact. energy: -0.116 local terms energy: -121.106332 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -29.033 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: 1 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -247.025723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.025723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.094216 (E_RNA) where: Base-Base interactions energy: -131.035 where: short stacking energy: -80.115 Base-Backbone interact. energy: 1.578 local terms energy: -117.637009 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -18.589 Dist. restrs. and SS energy: 0.068 (S_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: 139 Temperature: 1.092857 Total energy: -174.339306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.339306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.548838 (E_RNA) where: Base-Base interactions energy: -89.920 where: short stacking energy: -55.860 Base-Backbone interact. energy: -0.354 local terms energy: -84.274552 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -2.883 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.157143 Total energy: -195.668205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.668205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.706533 (E_RNA) where: Base-Base interactions energy: -93.651 where: short stacking energy: -64.713 Base-Backbone interact. energy: 1.411 local terms energy: -103.466481 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -125.834447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.834447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.771810 (E_RNA) where: Base-Base interactions energy: -36.685 where: short stacking energy: -23.323 Base-Backbone interact. energy: -0.394 local terms energy: -89.692655 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -1.184 Dist. restrs. and SS energy: 0.937 (S_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: 139 Temperature: 1.285714 Total energy: -159.553657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.553657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.553657 (E_RNA) where: Base-Base interactions energy: -70.743 where: short stacking energy: -40.427 Base-Backbone interact. energy: 0.477 local terms energy: -89.287754 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: 0.687 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -117.074490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.074490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.377615 (E_RNA) where: Base-Base interactions energy: -44.678 where: short stacking energy: -23.276 Base-Backbone interact. energy: 0.500 local terms energy: -76.199566 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: 2.994 Dist. restrs. and SS energy: 3.303 (S_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: 140 Temperature: 0.900000 Total energy: -281.096137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.096137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.096137 (E_RNA) where: Base-Base interactions energy: -153.162 where: short stacking energy: -106.836 Base-Backbone interact. energy: -0.131 local terms energy: -127.802904 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -279.867420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.867420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.867420 (E_RNA) where: Base-Base interactions energy: -146.820 where: short stacking energy: -96.162 Base-Backbone interact. energy: 1.127 local terms energy: -134.174652 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -238.244592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.244592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.296380 (E_RNA) where: Base-Base interactions energy: -129.198 where: short stacking energy: -79.645 Base-Backbone interact. energy: -0.558 local terms energy: -108.540362 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.052 (S_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: 140 Temperature: 1.092857 Total energy: -178.764182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.764182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.764182 (E_RNA) where: Base-Base interactions energy: -86.614 where: short stacking energy: -49.513 Base-Backbone interact. energy: -0.782 local terms energy: -91.368245 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -6.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -208.442351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.442351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.442351 (E_RNA) where: Base-Base interactions energy: -96.975 where: short stacking energy: -68.155 Base-Backbone interact. energy: 0.464 local terms energy: -111.932183 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -17.106 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: 6 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -148.604315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.604315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.947749 (E_RNA) where: Base-Base interactions energy: -61.369 where: short stacking energy: -38.327 Base-Backbone interact. energy: -0.277 local terms energy: -87.301672 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -3.096 Dist. restrs. and SS energy: 0.343 (S_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: 140 Temperature: 1.285714 Total energy: -158.949445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.949445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.951557 (E_RNA) where: Base-Base interactions energy: -69.785 where: short stacking energy: -37.629 Base-Backbone interact. energy: -0.541 local terms energy: -88.625590 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -9.951 Dist. restrs. and SS energy: 0.002 (S_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: 140 Temperature: 1.350000 Total energy: -112.397121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.397121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.776552 (E_RNA) where: Base-Base interactions energy: -35.525 where: short stacking energy: -27.798 Base-Backbone interact. energy: -0.861 local terms energy: -79.390450 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -2.869 Dist. restrs. and SS energy: 3.379 (S_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: 141 Temperature: 0.900000 Total energy: -288.461199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.461199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.511232 (E_RNA) where: Base-Base interactions energy: -148.998 where: short stacking energy: -109.505 Base-Backbone interact. energy: -0.103 local terms energy: -139.410622 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -278.812504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.812504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.953942 (E_RNA) where: Base-Base interactions energy: -155.796 where: short stacking energy: -100.748 Base-Backbone interact. energy: -0.421 local terms energy: -122.736195 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 0.141 (S_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: 141 Temperature: 1.028571 Total energy: -233.383639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.383639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.462914 (E_RNA) where: Base-Base interactions energy: -123.329 where: short stacking energy: -74.376 Base-Backbone interact. energy: -0.578 local terms energy: -109.556837 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.079 (S_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: 141 Temperature: 1.092857 Total energy: -192.069552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.069552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.069552 (E_RNA) where: Base-Base interactions energy: -106.898 where: short stacking energy: -62.992 Base-Backbone interact. energy: 0.317 local terms energy: -85.488472 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -4.179 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: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -167.863128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.863128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.923838 (E_RNA) where: Base-Base interactions energy: -76.627 where: short stacking energy: -51.334 Base-Backbone interact. energy: -0.144 local terms energy: -91.152673 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -14.925 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -146.642956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.642956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.657934 (E_RNA) where: Base-Base interactions energy: -59.992 where: short stacking energy: -38.464 Base-Backbone interact. energy: 2.477 local terms energy: -89.142934 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -5.997 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -128.265633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.265633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.601261 (E_RNA) where: Base-Base interactions energy: -42.078 where: short stacking energy: -41.943 Base-Backbone interact. energy: 0.850 local terms energy: -89.373226 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: 2.336 (S_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: 141 Temperature: 1.350000 Total energy: -116.094517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.094517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.342666 (E_RNA) where: Base-Base interactions energy: -48.186 where: short stacking energy: -31.774 Base-Backbone interact. energy: -1.199 local terms energy: -72.957239 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: 3.128 Dist. restrs. and SS energy: 6.248 (S_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: -285.359646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.359646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.359646 (E_RNA) where: Base-Base interactions energy: -157.438 where: short stacking energy: -107.709 Base-Backbone interact. energy: -0.115 local terms energy: -127.806920 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -273.306277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.306277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.325267 (E_RNA) where: Base-Base interactions energy: -152.475 where: short stacking energy: -97.859 Base-Backbone interact. energy: -0.153 local terms energy: -120.697298 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -30.943 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -260.736852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.736852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.831001 (E_RNA) where: Base-Base interactions energy: -156.161 where: short stacking energy: -96.457 Base-Backbone interact. energy: 0.042 local terms energy: -104.711795 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -22.974 Dist. restrs. and SS energy: 0.094 (S_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: 142 Temperature: 1.092857 Total energy: -190.785589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.785589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.879823 (E_RNA) where: Base-Base interactions energy: -95.315 where: short stacking energy: -65.834 Base-Backbone interact. energy: -0.269 local terms energy: -95.295876 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -10.281 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.157143 Total energy: -176.135166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.135166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.261461 (E_RNA) where: Base-Base interactions energy: -82.280 where: short stacking energy: -54.979 Base-Backbone interact. energy: 1.261 local terms energy: -95.242360 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -6.840 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -174.607962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.607962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.666572 (E_RNA) where: Base-Base interactions energy: -81.978 where: short stacking energy: -53.715 Base-Backbone interact. energy: 0.484 local terms energy: -93.173348 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -8.130 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -120.234154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.234154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.657761 (E_RNA) where: Base-Base interactions energy: -46.620 where: short stacking energy: -36.575 Base-Backbone interact. energy: 1.664 local terms energy: -80.701604 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: 1.176 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -113.486614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.486614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.249092 (E_RNA) where: Base-Base interactions energy: -41.087 where: short stacking energy: -34.835 Base-Backbone interact. energy: -0.421 local terms energy: -76.741250 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 4.762 (S_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: -296.977077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.977077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.044191 (E_RNA) where: Base-Base interactions energy: -161.451 where: short stacking energy: -109.696 Base-Backbone interact. energy: -0.009 local terms energy: -135.583869 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -270.000349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.000349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.035915 (E_RNA) where: Base-Base interactions energy: -148.123 where: short stacking energy: -85.486 Base-Backbone interact. energy: -0.508 local terms energy: -121.405011 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -20.027 Dist. restrs. and SS energy: 0.036 (S_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: 143 Temperature: 1.028571 Total energy: -263.796682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.796682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.845508 (E_RNA) where: Base-Base interactions energy: -140.581 where: short stacking energy: -91.436 Base-Backbone interact. energy: -0.107 local terms energy: -123.157334 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -180.566183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.566183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.566733 (E_RNA) where: Base-Base interactions energy: -85.136 where: short stacking energy: -55.584 Base-Backbone interact. energy: -0.374 local terms energy: -95.056650 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -4.796 Dist. restrs. and SS energy: 0.001 (S_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: 143 Temperature: 1.157143 Total energy: -194.734908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.734908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.896462 (E_RNA) where: Base-Base interactions energy: -88.481 where: short stacking energy: -64.778 Base-Backbone interact. energy: -0.208 local terms energy: -106.207422 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -17.746 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -175.380231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.380231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.438841 (E_RNA) where: Base-Base interactions energy: -81.095 where: short stacking energy: -52.881 Base-Backbone interact. energy: 0.481 local terms energy: -94.824770 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -8.780 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -125.679572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.679572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.692236 (E_RNA) where: Base-Base interactions energy: -43.294 where: short stacking energy: -42.217 Base-Backbone interact. energy: -0.023 local terms energy: -85.375160 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -1.235 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -143.138990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.138990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.169566 (E_RNA) where: Base-Base interactions energy: -58.827 where: short stacking energy: -38.163 Base-Backbone interact. energy: -0.566 local terms energy: -84.776129 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: 1.957 Dist. restrs. and SS energy: 1.031 (S_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: 144 Temperature: 0.900000 Total energy: -285.075270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.075270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.075270 (E_RNA) where: Base-Base interactions energy: -153.534 where: short stacking energy: -103.562 Base-Backbone interact. energy: -0.104 local terms energy: -131.437140 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -28.024 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -259.606396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.606396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.632123 (E_RNA) where: Base-Base interactions energy: -134.939 where: short stacking energy: -76.026 Base-Backbone interact. energy: -0.202 local terms energy: -124.491439 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 0.026 (S_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: 144 Temperature: 1.028571 Total energy: -264.555006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.555006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.582048 (E_RNA) where: Base-Base interactions energy: -134.859 where: short stacking energy: -90.536 Base-Backbone interact. energy: 0.228 local terms energy: -129.951107 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -217.016773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.016773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.079711 (E_RNA) where: Base-Base interactions energy: -110.466 where: short stacking energy: -79.157 Base-Backbone interact. energy: -0.125 local terms energy: -106.488522 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -201.629262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.629262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.646514 (E_RNA) where: Base-Base interactions energy: -98.000 where: short stacking energy: -68.832 Base-Backbone interact. energy: -0.447 local terms energy: -103.198894 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: 0.017 (S_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: 144 Temperature: 1.221429 Total energy: -180.387631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.387631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.413521 (E_RNA) where: Base-Base interactions energy: -84.419 where: short stacking energy: -55.467 Base-Backbone interact. energy: -0.209 local terms energy: -95.784687 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -12.104 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -138.139963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.139963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.446111 (E_RNA) where: Base-Base interactions energy: -58.385 where: short stacking energy: -48.601 Base-Backbone interact. energy: -0.459 local terms energy: -79.602111 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -100.968465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.968465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.497340 (E_RNA) where: Base-Base interactions energy: -28.046 where: short stacking energy: -19.948 Base-Backbone interact. energy: 4.252 local terms energy: -78.703445 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: 4.913 Dist. restrs. and SS energy: 1.529 (S_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: 145 Temperature: 0.900000 Total energy: -259.326991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.326991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.326991 (E_RNA) where: Base-Base interactions energy: -133.963 where: short stacking energy: -80.878 Base-Backbone interact. energy: 0.101 local terms energy: -125.465504 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -259.795479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.795479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.798928 (E_RNA) where: Base-Base interactions energy: -130.954 where: short stacking energy: -87.020 Base-Backbone interact. energy: -0.022 local terms energy: -128.822413 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -251.424336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.424336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.441133 (E_RNA) where: Base-Base interactions energy: -131.351 where: short stacking energy: -75.419 Base-Backbone interact. energy: -1.732 local terms energy: -118.357965 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -18.729 Dist. restrs. and SS energy: 0.017 (S_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: 145 Temperature: 1.092857 Total energy: -187.873965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.873965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.898901 (E_RNA) where: Base-Base interactions energy: -90.731 where: short stacking energy: -63.878 Base-Backbone interact. energy: -0.371 local terms energy: -96.796210 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -182.336942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.336942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.336942 (E_RNA) where: Base-Base interactions energy: -77.238 where: short stacking energy: -52.244 Base-Backbone interact. energy: 1.618 local terms energy: -106.716634 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -159.120213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.120213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.215748 (E_RNA) where: Base-Base interactions energy: -71.661 where: short stacking energy: -47.511 Base-Backbone interact. energy: -0.175 local terms energy: -87.379387 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -5.481 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.285714 Total energy: -107.414374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.414374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.210694 (E_RNA) where: Base-Base interactions energy: -39.241 where: short stacking energy: -26.047 Base-Backbone interact. energy: -0.371 local terms energy: -69.598541 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: 3.002 Dist. restrs. and SS energy: 1.796 (S_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: 1.350000 Total energy: -119.115170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.115170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.138996 (E_RNA) where: Base-Base interactions energy: -47.144 where: short stacking energy: -20.235 Base-Backbone interact. energy: -0.294 local terms energy: -75.701351 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: 1.984 Dist. restrs. and SS energy: 4.024 (S_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: 146 Temperature: 0.900000 Total energy: -281.309057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.309057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.393157 (E_RNA) where: Base-Base interactions energy: -148.730 where: short stacking energy: -107.244 Base-Backbone interact. energy: -0.115 local terms energy: -132.548227 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.084 (S_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: 0.964286 Total energy: -223.095216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.095216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.139719 (E_RNA) where: Base-Base interactions energy: -119.539 where: short stacking energy: -70.020 Base-Backbone interact. energy: 0.054 local terms energy: -103.655232 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -8.717 Dist. restrs. and SS energy: 0.045 (S_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: 146 Temperature: 1.028571 Total energy: -241.603753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.603753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.670506 (E_RNA) where: Base-Base interactions energy: -129.293 where: short stacking energy: -74.401 Base-Backbone interact. energy: -0.522 local terms energy: -111.856101 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -189.898105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.898105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.016635 (E_RNA) where: Base-Base interactions energy: -98.443 where: short stacking energy: -65.638 Base-Backbone interact. energy: 0.107 local terms energy: -91.680768 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -8.851 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -174.655401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.655401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.655401 (E_RNA) where: Base-Base interactions energy: -71.172 where: short stacking energy: -46.077 Base-Backbone interact. energy: -0.219 local terms energy: -103.264157 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -7.669 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: 146 Temperature: 1.221429 Total energy: -153.247037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.247037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.350359 (E_RNA) where: Base-Base interactions energy: -70.443 where: short stacking energy: -45.767 Base-Backbone interact. energy: 0.444 local terms energy: -83.351146 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -1.330 Dist. restrs. and SS energy: 0.103 (S_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: 1.285714 Total energy: -137.868435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.868435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.323085 (E_RNA) where: Base-Base interactions energy: -70.909 where: short stacking energy: -37.336 Base-Backbone interact. energy: -1.291 local terms energy: -70.123473 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -0.774 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -94.605101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.605101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.280678 (E_RNA) where: Base-Base interactions energy: -29.025 where: short stacking energy: -29.047 Base-Backbone interact. energy: -1.304 local terms energy: -67.951577 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -9.745 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: 0.799 Dist. restrs. and SS energy: 3.676 (S_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: 147 Temperature: 0.900000 Total energy: -277.112261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.112261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.112261 (E_RNA) where: Base-Base interactions energy: -149.105 where: short stacking energy: -106.626 Base-Backbone interact. energy: 0.162 local terms energy: -128.169484 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -31.522 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: 1 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -271.078611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.078611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.078611 (E_RNA) where: Base-Base interactions energy: -138.054 where: short stacking energy: -81.312 Base-Backbone interact. energy: -0.203 local terms energy: -132.821504 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -251.584462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.584462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.584462 (E_RNA) where: Base-Base interactions energy: -137.873 where: short stacking energy: -86.306 Base-Backbone interact. energy: -0.318 local terms energy: -113.393718 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -209.059761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.059761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.082923 (E_RNA) where: Base-Base interactions energy: -98.249 where: short stacking energy: -70.583 Base-Backbone interact. energy: -0.435 local terms energy: -110.398823 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -16.608 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -167.080826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.080826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.108557 (E_RNA) where: Base-Base interactions energy: -78.225 where: short stacking energy: -49.660 Base-Backbone interact. energy: 1.201 local terms energy: -90.084435 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -7.859 Dist. restrs. and SS energy: 0.028 (S_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: 147 Temperature: 1.221429 Total energy: -141.869700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.869700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.415290 (E_RNA) where: Base-Base interactions energy: -70.046 where: short stacking energy: -29.793 Base-Backbone interact. energy: 2.683 local terms energy: -81.051987 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: 5.019 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.285714 Total energy: -137.874029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.874029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.888095 (E_RNA) where: Base-Base interactions energy: -64.663 where: short stacking energy: -37.852 Base-Backbone interact. energy: -0.322 local terms energy: -72.903232 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -4.627 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -122.590121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.590121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.859022 (E_RNA) where: Base-Base interactions energy: -53.130 where: short stacking energy: -31.521 Base-Backbone interact. energy: 0.253 local terms energy: -70.982404 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: 8.796 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -274.784793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.784793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.784793 (E_RNA) where: Base-Base interactions energy: -150.752 where: short stacking energy: -93.144 Base-Backbone interact. energy: -0.322 local terms energy: -123.710851 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -24.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -258.120021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.120021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.120021 (E_RNA) where: Base-Base interactions energy: -141.533 where: short stacking energy: -88.959 Base-Backbone interact. energy: -0.087 local terms energy: -116.499447 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -250.368199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.368199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.368199 (E_RNA) where: Base-Base interactions energy: -130.486 where: short stacking energy: -78.280 Base-Backbone interact. energy: -0.484 local terms energy: -119.398256 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -206.694816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.694816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.694816 (E_RNA) where: Base-Base interactions energy: -105.235 where: short stacking energy: -65.848 Base-Backbone interact. energy: -0.216 local terms energy: -101.243758 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -12.038 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: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.157143 Total energy: -184.325548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.325548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.344211 (E_RNA) where: Base-Base interactions energy: -91.041 where: short stacking energy: -68.119 Base-Backbone interact. energy: 0.170 local terms energy: -93.473279 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -13.565 Dist. restrs. and SS energy: 0.019 (S_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: 148 Temperature: 1.221429 Total energy: -157.588619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.588619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.408785 (E_RNA) where: Base-Base interactions energy: -80.776 where: short stacking energy: -42.796 Base-Backbone interact. energy: -0.994 local terms energy: -86.638845 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -4.993 Dist. restrs. and SS energy: 10.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -151.222461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.222461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.311031 (E_RNA) where: Base-Base interactions energy: -66.071 where: short stacking energy: -45.266 Base-Backbone interact. energy: 1.553 local terms energy: -86.793589 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -107.587757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.587757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.853744 (E_RNA) where: Base-Base interactions energy: -28.226 where: short stacking energy: -21.848 Base-Backbone interact. energy: -0.327 local terms energy: -82.300100 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: 8.911 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -295.502787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.502787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.502787 (E_RNA) where: Base-Base interactions energy: -175.600 where: short stacking energy: -107.430 Base-Backbone interact. energy: -0.401 local terms energy: -119.502136 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -275.870987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.870987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.906053 (E_RNA) where: Base-Base interactions energy: -148.260 where: short stacking energy: -100.675 Base-Backbone interact. energy: -0.204 local terms energy: -127.442410 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -224.137341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.137341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.289786 (E_RNA) where: Base-Base interactions energy: -122.860 where: short stacking energy: -66.148 Base-Backbone interact. energy: 0.405 local terms energy: -101.835083 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -13.667 Dist. restrs. and SS energy: 0.152 (S_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: 149 Temperature: 1.092857 Total energy: -207.798858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.798858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.798858 (E_RNA) where: Base-Base interactions energy: -101.526 where: short stacking energy: -69.364 Base-Backbone interact. energy: -0.246 local terms energy: -106.026441 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -18.342 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -183.910960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.910960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.929901 (E_RNA) where: Base-Base interactions energy: -84.164 where: short stacking energy: -64.134 Base-Backbone interact. energy: 1.925 local terms energy: -101.689988 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -11.014 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -158.749399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.749399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.749399 (E_RNA) where: Base-Base interactions energy: -78.628 where: short stacking energy: -53.538 Base-Backbone interact. energy: -0.395 local terms energy: -79.726114 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: 1.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -162.819038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.819038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.263310 (E_RNA) where: Base-Base interactions energy: -77.264 where: short stacking energy: -41.874 Base-Backbone interact. energy: 0.129 local terms energy: -90.127848 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -7.651 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -98.691692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.691692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.085552 (E_RNA) where: Base-Base interactions energy: -34.961 where: short stacking energy: -23.272 Base-Backbone interact. energy: -0.291 local terms energy: -65.832996 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: 8.288 Dist. restrs. and SS energy: 2.394 (S_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: 150 Temperature: 0.900000 Total energy: -305.810014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.810014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.865847 (E_RNA) where: Base-Base interactions energy: -174.804 where: short stacking energy: -115.786 Base-Backbone interact. energy: 1.633 local terms energy: -132.694532 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 0.056 (S_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: 0.964286 Total energy: -266.603836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.603836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.623478 (E_RNA) where: Base-Base interactions energy: -142.671 where: short stacking energy: -101.218 Base-Backbone interact. energy: -0.291 local terms energy: -123.661791 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -26.675 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -238.277102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.277102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.282891 (E_RNA) where: Base-Base interactions energy: -124.443 where: short stacking energy: -80.555 Base-Backbone interact. energy: -0.157 local terms energy: -113.682667 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.006 (S_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: 150 Temperature: 1.092857 Total energy: -190.325929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.325929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.421418 (E_RNA) where: Base-Base interactions energy: -89.060 where: short stacking energy: -62.960 Base-Backbone interact. energy: 1.118 local terms energy: -102.479430 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -11.330 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -182.343366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.343366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.343366 (E_RNA) where: Base-Base interactions energy: -84.061 where: short stacking energy: -58.133 Base-Backbone interact. energy: 0.725 local terms energy: -99.007174 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -12.471 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: 2 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -165.686296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.686296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.722071 (E_RNA) where: Base-Base interactions energy: -79.277 where: short stacking energy: -52.091 Base-Backbone interact. energy: -0.331 local terms energy: -86.113963 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -1.152 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -124.102472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.102472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.839394 (E_RNA) where: Base-Base interactions energy: -49.158 where: short stacking energy: -39.123 Base-Backbone interact. energy: 0.364 local terms energy: -76.044875 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: 5.421 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -204.789996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.789996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.393871 (E_RNA) where: Base-Base interactions energy: -96.741 where: short stacking energy: -49.627 Base-Backbone interact. energy: -1.280 local terms energy: -108.373258 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -18.036 Dist. restrs. and SS energy: 1.604 (S_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: 151 Temperature: 0.900000 Total energy: -289.648695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.648695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.648695 (E_RNA) where: Base-Base interactions energy: -159.523 where: short stacking energy: -94.043 Base-Backbone interact. energy: -0.269 local terms energy: -129.856109 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -267.735350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.735350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.825239 (E_RNA) where: Base-Base interactions energy: -153.106 where: short stacking energy: -99.867 Base-Backbone interact. energy: -0.038 local terms energy: -114.681620 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -227.943972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.943972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.950598 (E_RNA) where: Base-Base interactions energy: -121.745 where: short stacking energy: -89.071 Base-Backbone interact. energy: -0.766 local terms energy: -105.439067 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -14.893 Dist. restrs. and SS energy: 0.007 (S_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: 151 Temperature: 1.092857 Total energy: -188.487332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.487332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.494545 (E_RNA) where: Base-Base interactions energy: -85.559 where: short stacking energy: -58.857 Base-Backbone interact. energy: -0.525 local terms energy: -102.411136 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -5.353 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -192.989509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.989509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.989509 (E_RNA) where: Base-Base interactions energy: -100.420 where: short stacking energy: -62.286 Base-Backbone interact. energy: -0.100 local terms energy: -92.469373 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -7.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -141.868633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.868633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.896744 (E_RNA) where: Base-Base interactions energy: -64.077 where: short stacking energy: -39.179 Base-Backbone interact. energy: -0.444 local terms energy: -77.375149 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -0.611 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.285714 Total energy: -141.756550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.756550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.667164 (E_RNA) where: Base-Base interactions energy: -53.965 where: short stacking energy: -41.163 Base-Backbone interact. energy: 1.016 local terms energy: -89.718282 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -4.894 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -184.467401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.467401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.180683 (E_RNA) where: Base-Base interactions energy: -92.837 where: short stacking energy: -45.595 Base-Backbone interact. energy: -0.470 local terms energy: -92.874340 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -10.032 Dist. restrs. and SS energy: 1.713 (S_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: 152 Temperature: 0.900000 Total energy: -295.597968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.597968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.601254 (E_RNA) where: Base-Base interactions energy: -165.045 where: short stacking energy: -105.288 Base-Backbone interact. energy: -0.155 local terms energy: -130.401042 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.003 (S_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: 152 Temperature: 0.964286 Total energy: -255.904064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.904064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.927902 (E_RNA) where: Base-Base interactions energy: -133.613 where: short stacking energy: -85.694 Base-Backbone interact. energy: -0.102 local terms energy: -122.212506 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 0.024 (S_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: 152 Temperature: 1.028571 Total energy: -189.106823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.106823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.113623 (E_RNA) where: Base-Base interactions energy: -93.506 where: short stacking energy: -54.532 Base-Backbone interact. energy: -0.242 local terms energy: -95.366148 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -12.094 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -213.226665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.226665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.244690 (E_RNA) where: Base-Base interactions energy: -100.041 where: short stacking energy: -73.031 Base-Backbone interact. energy: -0.228 local terms energy: -112.975230 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -180.623521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.623521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.623521 (E_RNA) where: Base-Base interactions energy: -86.626 where: short stacking energy: -58.213 Base-Backbone interact. energy: -1.384 local terms energy: -92.613318 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -9.108 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: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -162.958771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.958771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.048758 (E_RNA) where: Base-Base interactions energy: -65.318 where: short stacking energy: -43.168 Base-Backbone interact. energy: -0.554 local terms energy: -97.177001 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: 0.341 Dist. restrs. and SS energy: 0.090 (S_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: 152 Temperature: 1.285714 Total energy: -160.662424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.662424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.184129 (E_RNA) where: Base-Base interactions energy: -84.755 where: short stacking energy: -47.250 Base-Backbone interact. energy: -0.570 local terms energy: -76.859246 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -5.810 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -116.952712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.952712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.164382 (E_RNA) where: Base-Base interactions energy: -44.086 where: short stacking energy: -28.795 Base-Backbone interact. energy: 3.374 local terms energy: -76.452349 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: 9.484 Dist. restrs. and SS energy: 0.212 (S_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: 153 Temperature: 0.900000 Total energy: -297.012381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.012381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.012381 (E_RNA) where: Base-Base interactions energy: -168.912 where: short stacking energy: -89.675 Base-Backbone interact. energy: 0.166 local terms energy: -128.266486 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -25.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -265.683351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.683351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.731513 (E_RNA) where: Base-Base interactions energy: -137.826 where: short stacking energy: -89.661 Base-Backbone interact. energy: -0.225 local terms energy: -127.679856 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -24.397 Dist. restrs. and SS energy: 0.048 (S_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: 153 Temperature: 1.028571 Total energy: -203.766605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.766605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.141411 (E_RNA) where: Base-Base interactions energy: -94.886 where: short stacking energy: -71.627 Base-Backbone interact. energy: -0.055 local terms energy: -109.201114 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -208.590268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.590268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.596454 (E_RNA) where: Base-Base interactions energy: -104.479 where: short stacking energy: -70.989 Base-Backbone interact. energy: -0.168 local terms energy: -103.949300 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -166.378073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.378073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.415264 (E_RNA) where: Base-Base interactions energy: -80.245 where: short stacking energy: -55.278 Base-Backbone interact. energy: -1.058 local terms energy: -85.112202 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: 0.552 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -215.159717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.159717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.187232 (E_RNA) where: Base-Base interactions energy: -125.030 where: short stacking energy: -69.524 Base-Backbone interact. energy: 5.421 local terms energy: -95.577860 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -153.679311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.679311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.858529 (E_RNA) where: Base-Base interactions energy: -72.037 where: short stacking energy: -47.438 Base-Backbone interact. energy: -0.689 local terms energy: -81.132970 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -132.569780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.569780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.927024 (E_RNA) where: Base-Base interactions energy: -64.202 where: short stacking energy: -48.808 Base-Backbone interact. energy: -0.347 local terms energy: -68.378678 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -7.301 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -2.457 Dist. restrs. and SS energy: 0.357 (S_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: 154 Temperature: 0.900000 Total energy: -295.963211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.963211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.963211 (E_RNA) where: Base-Base interactions energy: -169.785 where: short stacking energy: -106.193 Base-Backbone interact. energy: -0.381 local terms energy: -125.797568 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -252.992465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.992465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.000087 (E_RNA) where: Base-Base interactions energy: -142.294 where: short stacking energy: -91.076 Base-Backbone interact. energy: 0.268 local terms energy: -110.973961 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.008 (S_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: 154 Temperature: 1.028571 Total energy: -211.940289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.940289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.940289 (E_RNA) where: Base-Base interactions energy: -102.960 where: short stacking energy: -79.904 Base-Backbone interact. energy: -0.287 local terms energy: -108.693739 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -19.914 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: 8 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -192.817901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.817901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.820113 (E_RNA) where: Base-Base interactions energy: -102.453 where: short stacking energy: -65.516 Base-Backbone interact. energy: -0.238 local terms energy: -90.128300 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -5.042 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -218.961707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.961707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.025707 (E_RNA) where: Base-Base interactions energy: -126.855 where: short stacking energy: -68.434 Base-Backbone interact. energy: -0.668 local terms energy: -91.502972 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -178.669424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.669424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.682531 (E_RNA) where: Base-Base interactions energy: -79.975 where: short stacking energy: -55.206 Base-Backbone interact. energy: -1.083 local terms energy: -97.624721 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -6.138 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -133.619589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.619589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.636056 (E_RNA) where: Base-Base interactions energy: -56.379 where: short stacking energy: -31.072 Base-Backbone interact. energy: 1.893 local terms energy: -79.149353 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: 5.225 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -120.757141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.757141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.922848 (E_RNA) where: Base-Base interactions energy: -51.505 where: short stacking energy: -31.058 Base-Backbone interact. energy: 0.519 local terms energy: -69.936890 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: 2.506 Dist. restrs. and SS energy: 0.166 (S_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: 155 Temperature: 0.900000 Total energy: -297.086060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.086060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.106082 (E_RNA) where: Base-Base interactions energy: -173.810 where: short stacking energy: -108.132 Base-Backbone interact. energy: -0.080 local terms energy: -123.215876 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -30.202 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -274.210269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.210269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.210269 (E_RNA) where: Base-Base interactions energy: -147.645 where: short stacking energy: -94.105 Base-Backbone interact. energy: -0.090 local terms energy: -126.475189 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -204.571137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.571137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.571137 (E_RNA) where: Base-Base interactions energy: -91.751 where: short stacking energy: -67.837 Base-Backbone interact. energy: -0.355 local terms energy: -112.464872 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -245.105897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.105897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.293418 (E_RNA) where: Base-Base interactions energy: -134.940 where: short stacking energy: -86.643 Base-Backbone interact. energy: -0.326 local terms energy: -110.027307 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -215.672361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.672361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.672361 (E_RNA) where: Base-Base interactions energy: -97.768 where: short stacking energy: -68.922 Base-Backbone interact. energy: -0.324 local terms energy: -117.580172 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -24.251 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: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -156.263362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.263362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.294507 (E_RNA) where: Base-Base interactions energy: -74.723 where: short stacking energy: -42.283 Base-Backbone interact. energy: 4.066 local terms energy: -85.637388 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.285714 Total energy: -136.355744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.355744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.355744 (E_RNA) where: Base-Base interactions energy: -53.447 where: short stacking energy: -30.250 Base-Backbone interact. energy: -1.244 local terms energy: -81.665248 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: 2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -123.100405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.100405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.746961 (E_RNA) where: Base-Base interactions energy: -41.193 where: short stacking energy: -35.681 Base-Backbone interact. energy: -0.370 local terms energy: -84.183779 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -1.792 Dist. restrs. and SS energy: 2.647 (S_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: 156 Temperature: 0.900000 Total energy: -301.764259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.764259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.764259 (E_RNA) where: Base-Base interactions energy: -167.290 where: short stacking energy: -108.585 Base-Backbone interact. energy: -0.663 local terms energy: -133.810900 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.964286 Total energy: -244.203232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.203232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.234454 (E_RNA) where: Base-Base interactions energy: -141.493 where: short stacking energy: -89.842 Base-Backbone interact. energy: -0.374 local terms energy: -102.367430 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -240.779223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.779223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.779223 (E_RNA) where: Base-Base interactions energy: -125.661 where: short stacking energy: -78.096 Base-Backbone interact. energy: -0.312 local terms energy: -114.806841 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -17.991 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: 7 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -212.418509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.418509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.573932 (E_RNA) where: Base-Base interactions energy: -104.539 where: short stacking energy: -71.764 Base-Backbone interact. energy: 1.223 local terms energy: -109.257090 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -14.725 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -149.572633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.572633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.689211 (E_RNA) where: Base-Base interactions energy: -56.024 where: short stacking energy: -36.312 Base-Backbone interact. energy: -0.125 local terms energy: -93.539845 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -0.715 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -185.054192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.054192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.211504 (E_RNA) where: Base-Base interactions energy: -90.600 where: short stacking energy: -59.915 Base-Backbone interact. energy: -0.280 local terms energy: -94.332227 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -11.041 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -142.311552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.311552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.369908 (E_RNA) where: Base-Base interactions energy: -53.982 where: short stacking energy: -35.678 Base-Backbone interact. energy: -0.504 local terms energy: -87.883307 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -2.140 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -121.584695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.584695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.154592 (E_RNA) where: Base-Base interactions energy: -45.625 where: short stacking energy: -34.436 Base-Backbone interact. energy: -0.388 local terms energy: -76.140702 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: 1.405 Dist. restrs. and SS energy: 0.570 (S_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: 157 Temperature: 0.900000 Total energy: -310.993965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.993965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.062698 (E_RNA) where: Base-Base interactions energy: -176.406 where: short stacking energy: -114.838 Base-Backbone interact. energy: -0.093 local terms energy: -134.563989 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 0.069 (S_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: 157 Temperature: 0.964286 Total energy: -263.185831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.185831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.261139 (E_RNA) where: Base-Base interactions energy: -140.769 where: short stacking energy: -94.234 Base-Backbone interact. energy: -0.139 local terms energy: -122.352485 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -242.965492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.965492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.061721 (E_RNA) where: Base-Base interactions energy: -135.877 where: short stacking energy: -68.670 Base-Backbone interact. energy: 3.202 local terms energy: -110.387645 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -9.856 Dist. restrs. and SS energy: 0.096 (S_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: 157 Temperature: 1.092857 Total energy: -189.148520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.148520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.358254 (E_RNA) where: Base-Base interactions energy: -92.505 where: short stacking energy: -55.346 Base-Backbone interact. energy: -0.596 local terms energy: -96.256777 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -7.173 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.157143 Total energy: -151.831575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.831575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.871960 (E_RNA) where: Base-Base interactions energy: -59.698 where: short stacking energy: -37.612 Base-Backbone interact. energy: -0.722 local terms energy: -91.452253 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: 1.379 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -170.989810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.989810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.989810 (E_RNA) where: Base-Base interactions energy: -77.325 where: short stacking energy: -52.750 Base-Backbone interact. energy: 0.703 local terms energy: -94.368348 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -155.661675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.661675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.798115 (E_RNA) where: Base-Base interactions energy: -70.967 where: short stacking energy: -41.051 Base-Backbone interact. energy: -0.418 local terms energy: -84.413248 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: 1.012 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -134.617928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.617928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.707544 (E_RNA) where: Base-Base interactions energy: -58.138 where: short stacking energy: -50.310 Base-Backbone interact. energy: 0.003 local terms energy: -79.572664 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -8.633 Dist. restrs. and SS energy: 3.090 (S_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: 158 Temperature: 0.900000 Total energy: -281.102004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.102004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.102004 (E_RNA) where: Base-Base interactions energy: -150.772 where: short stacking energy: -94.175 Base-Backbone interact. energy: 0.238 local terms energy: -130.567393 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -256.650431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.650431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.650431 (E_RNA) where: Base-Base interactions energy: -142.485 where: short stacking energy: -88.484 Base-Backbone interact. energy: -0.054 local terms energy: -114.111285 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -14.640 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: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -224.217109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.217109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.227944 (E_RNA) where: Base-Base interactions energy: -128.007 where: short stacking energy: -59.861 Base-Backbone interact. energy: -0.396 local terms energy: -95.824949 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -166.625991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.625991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.696903 (E_RNA) where: Base-Base interactions energy: -66.395 where: short stacking energy: -36.198 Base-Backbone interact. energy: -0.567 local terms energy: -99.734525 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: 2.871 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -149.941301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.941301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.268397 (E_RNA) where: Base-Base interactions energy: -60.037 where: short stacking energy: -39.873 Base-Backbone interact. energy: 0.398 local terms energy: -90.629725 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: 1.412 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -161.170133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.170133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.170133 (E_RNA) where: Base-Base interactions energy: -69.956 where: short stacking energy: -39.633 Base-Backbone interact. energy: -0.286 local terms energy: -90.927628 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -12.687 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: 6 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -153.243110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.243110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.253727 (E_RNA) where: Base-Base interactions energy: -68.233 where: short stacking energy: -46.774 Base-Backbone interact. energy: -0.177 local terms energy: -84.844228 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -6.112 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -151.618413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.618413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.938047 (E_RNA) where: Base-Base interactions energy: -69.620 where: short stacking energy: -53.942 Base-Backbone interact. energy: 0.029 local terms energy: -82.347174 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -8.214 Dist. restrs. and SS energy: 0.320 (S_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: 159 Temperature: 0.900000 Total energy: -307.077733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.077733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.077733 (E_RNA) where: Base-Base interactions energy: -176.664 where: short stacking energy: -120.020 Base-Backbone interact. energy: -0.310 local terms energy: -130.103561 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -263.360733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.360733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.360733 (E_RNA) where: Base-Base interactions energy: -132.213 where: short stacking energy: -80.981 Base-Backbone interact. energy: -1.805 local terms energy: -129.343140 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -201.729363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.729363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.875826 (E_RNA) where: Base-Base interactions energy: -111.168 where: short stacking energy: -50.850 Base-Backbone interact. energy: -0.156 local terms energy: -90.551858 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -186.029790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.029790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.106415 (E_RNA) where: Base-Base interactions energy: -82.603 where: short stacking energy: -52.823 Base-Backbone interact. energy: -0.347 local terms energy: -103.156462 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -12.400 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -164.281317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.281317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.867243 (E_RNA) where: Base-Base interactions energy: -74.350 where: short stacking energy: -52.332 Base-Backbone interact. energy: 2.954 local terms energy: -99.471268 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -5.042 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -156.823786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.823786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.877487 (E_RNA) where: Base-Base interactions energy: -68.106 where: short stacking energy: -42.353 Base-Backbone interact. energy: -0.533 local terms energy: -88.239409 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -8.764 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -161.053836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.053836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.416784 (E_RNA) where: Base-Base interactions energy: -71.369 where: short stacking energy: -52.055 Base-Backbone interact. energy: -0.134 local terms energy: -89.914584 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -11.409 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -129.585055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.585055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.193518 (E_RNA) where: Base-Base interactions energy: -57.416 where: short stacking energy: -34.954 Base-Backbone interact. energy: -0.396 local terms energy: -73.382137 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -1.408 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -4.028 Dist. restrs. and SS energy: 1.608 (S_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: 160 Temperature: 0.900000 Total energy: -304.656854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.656854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.656854 (E_RNA) where: Base-Base interactions energy: -181.048 where: short stacking energy: -118.494 Base-Backbone interact. energy: -0.181 local terms energy: -123.427805 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -267.145027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.145027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.145027 (E_RNA) where: Base-Base interactions energy: -151.177 where: short stacking energy: -91.056 Base-Backbone interact. energy: -0.048 local terms energy: -115.920366 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -26.268 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: 3 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -228.777175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.777175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.023448 (E_RNA) where: Base-Base interactions energy: -124.588 where: short stacking energy: -60.830 Base-Backbone interact. energy: -0.542 local terms energy: -103.893866 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -5.935 Dist. restrs. and SS energy: 0.246 (S_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: 160 Temperature: 1.092857 Total energy: -203.626259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.626259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.632661 (E_RNA) where: Base-Base interactions energy: -107.753 where: short stacking energy: -71.389 Base-Backbone interact. energy: -0.495 local terms energy: -95.384280 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -11.376 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -182.374198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.374198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.727181 (E_RNA) where: Base-Base interactions energy: -87.288 where: short stacking energy: -67.231 Base-Backbone interact. energy: 0.938 local terms energy: -97.377141 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -13.943 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -167.476137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.476137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.542732 (E_RNA) where: Base-Base interactions energy: -79.801 where: short stacking energy: -54.687 Base-Backbone interact. energy: -0.030 local terms energy: -87.711863 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -134.630562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.630562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.728959 (E_RNA) where: Base-Base interactions energy: -53.897 where: short stacking energy: -36.172 Base-Backbone interact. energy: 3.061 local terms energy: -83.892655 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -2.835 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -147.493627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.493627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.554539 (E_RNA) where: Base-Base interactions energy: -53.930 where: short stacking energy: -44.758 Base-Backbone interact. energy: -0.980 local terms energy: -94.645178 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -6.604 Dist. restrs. and SS energy: 2.061 (S_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: 161 Temperature: 0.900000 Total energy: -306.452194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.452194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.519264 (E_RNA) where: Base-Base interactions energy: -168.276 where: short stacking energy: -112.372 Base-Backbone interact. energy: -0.067 local terms energy: -138.175547 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -32.206 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -279.041667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.041667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.048981 (E_RNA) where: Base-Base interactions energy: -150.882 where: short stacking energy: -96.523 Base-Backbone interact. energy: -0.075 local terms energy: -128.091321 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -231.763829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.763829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.784538 (E_RNA) where: Base-Base interactions energy: -117.557 where: short stacking energy: -55.909 Base-Backbone interact. energy: -0.487 local terms energy: -113.740791 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -12.693 Dist. restrs. and SS energy: 0.021 (S_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: 161 Temperature: 1.092857 Total energy: -203.729937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.729937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.883437 (E_RNA) where: Base-Base interactions energy: -114.904 where: short stacking energy: -69.885 Base-Backbone interact. energy: -0.108 local terms energy: -88.872394 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -13.041 Dist. restrs. and SS energy: 0.153 (S_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: 1.157143 Total energy: -163.791643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.791643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.433421 (E_RNA) where: Base-Base interactions energy: -70.796 where: short stacking energy: -53.616 Base-Backbone interact. energy: -0.577 local terms energy: -95.061303 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -9.102 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -159.451514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.451514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.507611 (E_RNA) where: Base-Base interactions energy: -57.882 where: short stacking energy: -34.698 Base-Backbone interact. energy: -0.955 local terms energy: -100.670457 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -9.873 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.285714 Total energy: -152.106116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.106116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.165284 (E_RNA) where: Base-Base interactions energy: -66.651 where: short stacking energy: -47.476 Base-Backbone interact. energy: -0.322 local terms energy: -85.191827 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -4.674 tors. eta vs tors. theta energy: -8.639 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -133.183397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.183397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.937392 (E_RNA) where: Base-Base interactions energy: -61.394 where: short stacking energy: -42.516 Base-Backbone interact. energy: -0.136 local terms energy: -73.407522 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -10.312 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -5.510 Dist. restrs. and SS energy: 1.754 (S_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: 162 Temperature: 0.900000 Total energy: -288.218444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.218444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.218444 (E_RNA) where: Base-Base interactions energy: -158.152 where: short stacking energy: -103.026 Base-Backbone interact. energy: -0.125 local terms energy: -129.941668 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -25.561 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: 5 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -283.903975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.903975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.953051 (E_RNA) where: Base-Base interactions energy: -152.311 where: short stacking energy: -93.865 Base-Backbone interact. energy: -1.404 local terms energy: -130.238367 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.049 (S_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: 162 Temperature: 1.028571 Total energy: -187.918788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.918788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.918788 (E_RNA) where: Base-Base interactions energy: -83.659 where: short stacking energy: -54.119 Base-Backbone interact. energy: -0.378 local terms energy: -103.881031 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -5.145 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -241.498467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.498467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.499908 (E_RNA) where: Base-Base interactions energy: -118.095 where: short stacking energy: -69.297 Base-Backbone interact. energy: -0.953 local terms energy: -122.452141 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -15.607 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -161.715334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.715334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.832512 (E_RNA) where: Base-Base interactions energy: -69.904 where: short stacking energy: -46.302 Base-Backbone interact. energy: -0.247 local terms energy: -91.681939 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -0.182 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -144.376656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.376656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.089070 (E_RNA) where: Base-Base interactions energy: -55.723 where: short stacking energy: -29.530 Base-Backbone interact. energy: -0.226 local terms energy: -92.140633 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -1.825 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -146.058082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.058082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.560327 (E_RNA) where: Base-Base interactions energy: -47.059 where: short stacking energy: -29.143 Base-Backbone interact. energy: -0.230 local terms energy: -99.270903 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -118.060968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.060968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.051770 (E_RNA) where: Base-Base interactions energy: -41.732 where: short stacking energy: -36.275 Base-Backbone interact. energy: 0.866 local terms energy: -79.185509 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -7.547 Dist. restrs. and SS energy: 1.991 (S_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: 163 Temperature: 0.900000 Total energy: -278.341304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.341304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.341304 (E_RNA) where: Base-Base interactions energy: -153.732 where: short stacking energy: -93.234 Base-Backbone interact. energy: -0.327 local terms energy: -124.281548 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -18.563 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: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.964286 Total energy: -275.630505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.630505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.672916 (E_RNA) where: Base-Base interactions energy: -157.627 where: short stacking energy: -97.324 Base-Backbone interact. energy: -0.139 local terms energy: -117.906661 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 0.042 (S_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: 163 Temperature: 1.028571 Total energy: -207.234382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.234382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.234382 (E_RNA) where: Base-Base interactions energy: -94.960 where: short stacking energy: -64.840 Base-Backbone interact. energy: -0.198 local terms energy: -112.076814 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -16.210 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -219.498171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.498171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.498171 (E_RNA) where: Base-Base interactions energy: -120.750 where: short stacking energy: -67.325 Base-Backbone interact. energy: -0.040 local terms energy: -98.708255 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -7.671 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: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -162.808074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.808074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.928767 (E_RNA) where: Base-Base interactions energy: -77.709 where: short stacking energy: -57.445 Base-Backbone interact. energy: -0.246 local terms energy: -84.973968 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -7.169 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -162.884748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.884748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.897201 (E_RNA) where: Base-Base interactions energy: -79.176 where: short stacking energy: -55.769 Base-Backbone interact. energy: -0.102 local terms energy: -83.619731 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -7.564 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.285714 Total energy: -110.295734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.295734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.450805 (E_RNA) where: Base-Base interactions energy: -41.005 where: short stacking energy: -34.577 Base-Backbone interact. energy: -0.628 local terms energy: -71.818008 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: 3.336 Dist. restrs. and SS energy: 3.155 (S_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: 163 Temperature: 1.350000 Total energy: -107.199547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.199547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.239739 (E_RNA) where: Base-Base interactions energy: -41.116 where: short stacking energy: -32.184 Base-Backbone interact. energy: -0.530 local terms energy: -66.594690 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: 4.861 Dist. restrs. and SS energy: 1.040 (S_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: 164 Temperature: 0.900000 Total energy: -276.306922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.306922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.306922 (E_RNA) where: Base-Base interactions energy: -149.198 where: short stacking energy: -90.943 Base-Backbone interact. energy: 1.107 local terms energy: -128.216105 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -23.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -280.156973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.156973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.156973 (E_RNA) where: Base-Base interactions energy: -158.273 where: short stacking energy: -108.840 Base-Backbone interact. energy: -0.208 local terms energy: -121.675391 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -220.511600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.511600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.613393 (E_RNA) where: Base-Base interactions energy: -121.733 where: short stacking energy: -66.635 Base-Backbone interact. energy: -0.413 local terms energy: -98.466842 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -205.219655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.219655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.219655 (E_RNA) where: Base-Base interactions energy: -97.547 where: short stacking energy: -73.498 Base-Backbone interact. energy: -0.121 local terms energy: -107.551498 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -181.106058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.106058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.117114 (E_RNA) where: Base-Base interactions energy: -79.754 where: short stacking energy: -57.229 Base-Backbone interact. energy: -0.190 local terms energy: -101.173440 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -15.543 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -157.725830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.725830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.725830 (E_RNA) where: Base-Base interactions energy: -73.178 where: short stacking energy: -38.855 Base-Backbone interact. energy: -0.529 local terms energy: -84.018961 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -5.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -144.590353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.590353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.749354 (E_RNA) where: Base-Base interactions energy: -57.605 where: short stacking energy: -36.262 Base-Backbone interact. energy: -0.110 local terms energy: -87.034267 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -3.481 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -87.847045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.847045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.323759 (E_RNA) where: Base-Base interactions energy: -29.999 where: short stacking energy: -28.521 Base-Backbone interact. energy: 2.090 local terms energy: -63.414924 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: 2.130 tors. eta vs tors. theta energy: 6.405 Dist. restrs. and SS energy: 3.477 (S_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: 165 Temperature: 0.900000 Total energy: -300.974707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.974707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.974707 (E_RNA) where: Base-Base interactions energy: -165.031 where: short stacking energy: -103.280 Base-Backbone interact. energy: -0.368 local terms energy: -135.576241 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -25.818 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: 5 ===================================== Write number: 165 Temperature: 0.964286 Total energy: -284.225655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.225655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.281357 (E_RNA) where: Base-Base interactions energy: -163.150 where: short stacking energy: -103.504 Base-Backbone interact. energy: -0.221 local terms energy: -120.910131 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -237.228723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.228723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.228723 (E_RNA) where: Base-Base interactions energy: -128.790 where: short stacking energy: -67.342 Base-Backbone interact. energy: -0.338 local terms energy: -108.100410 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -216.742734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.742734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.835818 (E_RNA) where: Base-Base interactions energy: -109.337 where: short stacking energy: -84.476 Base-Backbone interact. energy: -0.174 local terms energy: -107.325300 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -26.625 Dist. restrs. and SS energy: 0.093 (S_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: 165 Temperature: 1.157143 Total energy: -178.669787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.669787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.848232 (E_RNA) where: Base-Base interactions energy: -69.208 where: short stacking energy: -47.489 Base-Backbone interact. energy: -0.281 local terms energy: -109.359076 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -10.122 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -146.081033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.081033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.140656 (E_RNA) where: Base-Base interactions energy: -78.244 where: short stacking energy: -51.313 Base-Backbone interact. energy: 0.486 local terms energy: -68.382285 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -142.442577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.442577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.774956 (E_RNA) where: Base-Base interactions energy: -61.921 where: short stacking energy: -43.910 Base-Backbone interact. energy: 0.865 local terms energy: -81.718508 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -104.646653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.646653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.920869 (E_RNA) where: Base-Base interactions energy: -43.251 where: short stacking energy: -29.089 Base-Backbone interact. energy: 1.659 local terms energy: -63.328553 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -3.886 tors. eta vs tors. theta energy: -0.009 Dist. restrs. and SS energy: 0.274 (S_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: 166 Temperature: 0.900000 Total energy: -276.334409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.334409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.435028 (E_RNA) where: Base-Base interactions energy: -148.650 where: short stacking energy: -80.394 Base-Backbone interact. energy: 0.991 local terms energy: -128.776735 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -17.317 Dist. restrs. and SS energy: 0.101 (S_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: 166 Temperature: 0.964286 Total energy: -286.086441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.086441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.096225 (E_RNA) where: Base-Base interactions energy: -166.491 where: short stacking energy: -98.287 Base-Backbone interact. energy: 0.026 local terms energy: -119.631154 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -243.347157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.347157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.449787 (E_RNA) where: Base-Base interactions energy: -135.036 where: short stacking energy: -75.425 Base-Backbone interact. energy: -0.103 local terms energy: -108.310515 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 0.103 (S_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: 166 Temperature: 1.092857 Total energy: -206.382579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.382579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.492768 (E_RNA) where: Base-Base interactions energy: -94.713 where: short stacking energy: -70.000 Base-Backbone interact. energy: -0.107 local terms energy: -111.673114 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -16.233 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -178.989941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.989941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.989941 (E_RNA) where: Base-Base interactions energy: -88.974 where: short stacking energy: -73.063 Base-Backbone interact. energy: -0.450 local terms energy: -89.565273 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -12.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -164.515721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.515721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.539148 (E_RNA) where: Base-Base interactions energy: -74.812 where: short stacking energy: -50.005 Base-Backbone interact. energy: -0.218 local terms energy: -89.509686 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -8.734 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -127.091010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.091010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.662738 (E_RNA) where: Base-Base interactions energy: -42.351 where: short stacking energy: -39.379 Base-Backbone interact. energy: -0.191 local terms energy: -88.120596 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -106.713204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.713204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.620016 (E_RNA) where: Base-Base interactions energy: -37.505 where: short stacking energy: -20.755 Base-Backbone interact. energy: -0.423 local terms energy: -69.691992 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: 5.532 Dist. restrs. and SS energy: 0.907 (S_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: 167 Temperature: 0.900000 Total energy: -290.026131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.026131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.026131 (E_RNA) where: Base-Base interactions energy: -166.236 where: short stacking energy: -92.399 Base-Backbone interact. energy: -0.192 local terms energy: -123.598026 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -286.940439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.940439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.977043 (E_RNA) where: Base-Base interactions energy: -165.212 where: short stacking energy: -101.191 Base-Backbone interact. energy: 0.169 local terms energy: -121.933263 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -248.430110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.430110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.430110 (E_RNA) where: Base-Base interactions energy: -147.707 where: short stacking energy: -79.244 Base-Backbone interact. energy: -0.379 local terms energy: -100.344179 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -11.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -210.916764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.916764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.981533 (E_RNA) where: Base-Base interactions energy: -94.865 where: short stacking energy: -70.943 Base-Backbone interact. energy: -0.146 local terms energy: -115.969887 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -173.191087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.191087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.239911 (E_RNA) where: Base-Base interactions energy: -84.266 where: short stacking energy: -50.063 Base-Backbone interact. energy: -0.520 local terms energy: -88.453754 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -7.583 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -169.830411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.830411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.857379 (E_RNA) where: Base-Base interactions energy: -76.926 where: short stacking energy: -53.356 Base-Backbone interact. energy: -0.179 local terms energy: -92.752345 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -0.249 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -128.082574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.082574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.425737 (E_RNA) where: Base-Base interactions energy: -45.303 where: short stacking energy: -35.371 Base-Backbone interact. energy: -0.174 local terms energy: -82.949315 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -110.315952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.315952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.398047 (E_RNA) where: Base-Base interactions energy: -36.933 where: short stacking energy: -34.512 Base-Backbone interact. energy: -0.503 local terms energy: -75.962298 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: 0.549 Dist. restrs. and SS energy: 3.082 (S_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: 168 Temperature: 0.900000 Total energy: -296.583607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.583607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.631624 (E_RNA) where: Base-Base interactions energy: -168.155 where: short stacking energy: -109.027 Base-Backbone interact. energy: -0.044 local terms energy: -128.432868 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -23.054 Dist. restrs. and SS energy: 0.048 (S_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: 0.964286 Total energy: -286.097019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.097019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.107745 (E_RNA) where: Base-Base interactions energy: -170.686 where: short stacking energy: -95.844 Base-Backbone interact. energy: 2.755 local terms energy: -118.176593 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -23.162 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -234.237367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.237367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.237367 (E_RNA) where: Base-Base interactions energy: -132.150 where: short stacking energy: -67.961 Base-Backbone interact. energy: -0.788 local terms energy: -101.299631 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -9.160 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: 7 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -199.336942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.336942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.454063 (E_RNA) where: Base-Base interactions energy: -95.848 where: short stacking energy: -66.679 Base-Backbone interact. energy: -0.490 local terms energy: -103.115249 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -13.243 Dist. restrs. and SS energy: 0.117 (S_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: 168 Temperature: 1.157143 Total energy: -160.456228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.456228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.555329 (E_RNA) where: Base-Base interactions energy: -64.620 where: short stacking energy: -45.324 Base-Backbone interact. energy: -0.348 local terms energy: -95.587388 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -166.985920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.985920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.264387 (E_RNA) where: Base-Base interactions energy: -74.061 where: short stacking energy: -51.394 Base-Backbone interact. energy: -0.144 local terms energy: -93.058609 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -9.064 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -94.653988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.653988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.687659 (E_RNA) where: Base-Base interactions energy: -34.473 where: short stacking energy: -9.296 Base-Backbone interact. energy: 3.548 local terms energy: -64.763336 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: 12.699 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -128.638534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.638534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.181376 (E_RNA) where: Base-Base interactions energy: -53.298 where: short stacking energy: -43.694 Base-Backbone interact. energy: -0.263 local terms energy: -75.620782 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: 0.999 Dist. restrs. and SS energy: 0.543 (S_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: 169 Temperature: 0.900000 Total energy: -294.186919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.186919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.207905 (E_RNA) where: Base-Base interactions energy: -175.343 where: short stacking energy: -116.605 Base-Backbone interact. energy: 0.001 local terms energy: -118.865621 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -289.855521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.855521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.855521 (E_RNA) where: Base-Base interactions energy: -164.774 where: short stacking energy: -92.126 Base-Backbone interact. energy: 0.131 local terms energy: -125.212431 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -25.351 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -237.605971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.605971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.649101 (E_RNA) where: Base-Base interactions energy: -126.605 where: short stacking energy: -70.056 Base-Backbone interact. energy: -0.299 local terms energy: -110.745234 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -14.331 Dist. restrs. and SS energy: 0.043 (S_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: 169 Temperature: 1.092857 Total energy: -203.306408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.306408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.318063 (E_RNA) where: Base-Base interactions energy: -105.630 where: short stacking energy: -63.661 Base-Backbone interact. energy: -0.175 local terms energy: -97.512449 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -13.837 Dist. restrs. and SS energy: 0.012 (S_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: 1.157143 Total energy: -173.285724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.285724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.285724 (E_RNA) where: Base-Base interactions energy: -70.365 where: short stacking energy: -50.324 Base-Backbone interact. energy: -0.025 local terms energy: -102.895828 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -149.423531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.423531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.477834 (E_RNA) where: Base-Base interactions energy: -68.299 where: short stacking energy: -34.112 Base-Backbone interact. energy: 2.272 local terms energy: -83.450655 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -0.176 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -98.422141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.422141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.841060 (E_RNA) where: Base-Base interactions energy: -25.602 where: short stacking energy: -25.105 Base-Backbone interact. energy: -1.809 local terms energy: -75.430043 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: 12.144 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -122.086136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.086136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.385131 (E_RNA) where: Base-Base interactions energy: -44.784 where: short stacking energy: -25.303 Base-Backbone interact. energy: 0.209 local terms energy: -77.810341 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: 3.418 Dist. restrs. and SS energy: 0.299 (S_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: 170 Temperature: 0.900000 Total energy: -307.730255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.730255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.730255 (E_RNA) where: Base-Base interactions energy: -180.561 where: short stacking energy: -104.945 Base-Backbone interact. energy: -0.321 local terms energy: -126.848970 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.964286 Total energy: -273.524000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.524000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.524000 (E_RNA) where: Base-Base interactions energy: -151.623 where: short stacking energy: -95.173 Base-Backbone interact. energy: 0.201 local terms energy: -122.102608 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -17.868 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: 3 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -246.025793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.025793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.072929 (E_RNA) where: Base-Base interactions energy: -140.898 where: short stacking energy: -77.939 Base-Backbone interact. energy: -0.426 local terms energy: -104.748337 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -12.013 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -201.617729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.617729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.617729 (E_RNA) where: Base-Base interactions energy: -99.663 where: short stacking energy: -66.042 Base-Backbone interact. energy: -0.319 local terms energy: -101.635026 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -14.704 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -189.264424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.264424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.305934 (E_RNA) where: Base-Base interactions energy: -80.854 where: short stacking energy: -59.227 Base-Backbone interact. energy: -0.213 local terms energy: -108.239469 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -11.115 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -145.738132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.738132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.763010 (E_RNA) where: Base-Base interactions energy: -60.754 where: short stacking energy: -36.542 Base-Backbone interact. energy: -0.504 local terms energy: -84.504382 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: 3.061 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -172.496429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.496429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.657930 (E_RNA) where: Base-Base interactions energy: -69.162 where: short stacking energy: -49.934 Base-Backbone interact. energy: 0.637 local terms energy: -104.133239 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -14.676 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -112.783081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.783081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.469659 (E_RNA) where: Base-Base interactions energy: -42.270 where: short stacking energy: -32.115 Base-Backbone interact. energy: -0.423 local terms energy: -77.777265 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: 8.233 Dist. restrs. and SS energy: 7.687 (S_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: 171 Temperature: 0.900000 Total energy: -300.669251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.669251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.730857 (E_RNA) where: Base-Base interactions energy: -173.006 where: short stacking energy: -102.974 Base-Backbone interact. energy: -0.388 local terms energy: -127.337004 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 0.062 (S_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: 171 Temperature: 0.964286 Total energy: -291.580661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.580661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.580694 (E_RNA) where: Base-Base interactions energy: -165.457 where: short stacking energy: -103.749 Base-Backbone interact. energy: -0.622 local terms energy: -125.501681 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -33.907 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: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -234.858224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.858224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.001897 (E_RNA) where: Base-Base interactions energy: -136.964 where: short stacking energy: -64.160 Base-Backbone interact. energy: -0.550 local terms energy: -97.487595 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -9.158 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -200.703031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.703031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.703031 (E_RNA) where: Base-Base interactions energy: -104.671 where: short stacking energy: -76.368 Base-Backbone interact. energy: -0.639 local terms energy: -95.393672 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -9.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -198.539850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.539850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.881466 (E_RNA) where: Base-Base interactions energy: -93.561 where: short stacking energy: -71.523 Base-Backbone interact. energy: -0.424 local terms energy: -104.896261 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -13.319 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -137.946152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.946152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.946152 (E_RNA) where: Base-Base interactions energy: -58.057 where: short stacking energy: -30.610 Base-Backbone interact. energy: -0.723 local terms energy: -79.165590 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: 7.575 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -153.432420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.432420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.674692 (E_RNA) where: Base-Base interactions energy: -64.519 where: short stacking energy: -47.926 Base-Backbone interact. energy: 1.301 local terms energy: -90.456729 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -10.032 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -99.049071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.049071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.170223 (E_RNA) where: Base-Base interactions energy: -39.523 where: short stacking energy: -36.770 Base-Backbone interact. energy: -0.810 local terms energy: -60.837382 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: 7.518 Dist. restrs. and SS energy: 2.121 (S_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: 172 Temperature: 0.900000 Total energy: -305.078528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.078528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.141915 (E_RNA) where: Base-Base interactions energy: -163.092 where: short stacking energy: -110.714 Base-Backbone interact. energy: -0.285 local terms energy: -141.765555 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.063 (S_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: 0.964286 Total energy: -305.568864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.568864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.568864 (E_RNA) where: Base-Base interactions energy: -184.603 where: short stacking energy: -104.989 Base-Backbone interact. energy: 0.425 local terms energy: -121.391495 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -251.239267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.239267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.420701 (E_RNA) where: Base-Base interactions energy: -143.329 where: short stacking energy: -76.432 Base-Backbone interact. energy: -0.191 local terms energy: -107.900997 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -10.838 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -180.028200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.028200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.093505 (E_RNA) where: Base-Base interactions energy: -75.871 where: short stacking energy: -49.075 Base-Backbone interact. energy: -1.023 local terms energy: -103.200260 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -4.776 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -164.595020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.595020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.636214 (E_RNA) where: Base-Base interactions energy: -70.077 where: short stacking energy: -47.770 Base-Backbone interact. energy: -0.218 local terms energy: -94.341704 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -163.515861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.515861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.615433 (E_RNA) where: Base-Base interactions energy: -71.662 where: short stacking energy: -40.542 Base-Backbone interact. energy: 3.026 local terms energy: -94.979744 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -151.081423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.081423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.081423 (E_RNA) where: Base-Base interactions energy: -69.256 where: short stacking energy: -42.476 Base-Backbone interact. energy: -0.560 local terms energy: -81.265813 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -20.357 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: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -107.803617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.803617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.803855 (E_RNA) where: Base-Base interactions energy: -39.800 where: short stacking energy: -27.303 Base-Backbone interact. energy: -0.265 local terms energy: -69.738512 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: 8.676 Dist. restrs. and SS energy: 2.000 (S_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: 173 Temperature: 0.900000 Total energy: -313.629938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.629938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.629938 (E_RNA) where: Base-Base interactions energy: -172.791 where: short stacking energy: -101.934 Base-Backbone interact. energy: -0.033 local terms energy: -140.806124 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -31.627 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: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -292.806906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.806906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.126209 (E_RNA) where: Base-Base interactions energy: -170.926 where: short stacking energy: -101.487 Base-Backbone interact. energy: -0.255 local terms energy: -121.945481 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -240.638942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.638942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.638942 (E_RNA) where: Base-Base interactions energy: -140.461 where: short stacking energy: -82.011 Base-Backbone interact. energy: -1.372 local terms energy: -98.806086 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -178.954953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.954953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.980417 (E_RNA) where: Base-Base interactions energy: -81.655 where: short stacking energy: -57.058 Base-Backbone interact. energy: -0.267 local terms energy: -97.058653 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -11.586 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -174.784640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.784640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.790519 (E_RNA) where: Base-Base interactions energy: -84.431 where: short stacking energy: -57.476 Base-Backbone interact. energy: -0.622 local terms energy: -89.737594 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -6.245 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -173.592456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.592456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.594147 (E_RNA) where: Base-Base interactions energy: -83.525 where: short stacking energy: -64.892 Base-Backbone interact. energy: -0.126 local terms energy: -89.943597 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -6.551 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -157.894369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.894369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.906093 (E_RNA) where: Base-Base interactions energy: -71.287 where: short stacking energy: -46.577 Base-Backbone interact. energy: -0.222 local terms energy: -86.396980 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -6.742 Dist. restrs. and SS energy: 0.012 (S_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: 173 Temperature: 1.350000 Total energy: -105.358794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.358794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.909428 (E_RNA) where: Base-Base interactions energy: -33.882 where: short stacking energy: -27.959 Base-Backbone interact. energy: -0.044 local terms energy: -73.983051 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: 2.531 Dist. restrs. and SS energy: 2.551 (S_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: 174 Temperature: 0.900000 Total energy: -320.750391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.750391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.750391 (E_RNA) where: Base-Base interactions energy: -182.189 where: short stacking energy: -122.514 Base-Backbone interact. energy: 0.076 local terms energy: -138.636945 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -31.119 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: 5 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -294.874679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.874679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.874679 (E_RNA) where: Base-Base interactions energy: -171.083 where: short stacking energy: -98.809 Base-Backbone interact. energy: -0.588 local terms energy: -123.204045 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -223.595641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.595641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.605236 (E_RNA) where: Base-Base interactions energy: -126.484 where: short stacking energy: -72.894 Base-Backbone interact. energy: -0.546 local terms energy: -96.574798 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -13.118 Dist. restrs. and SS energy: 0.010 (S_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: 174 Temperature: 1.092857 Total energy: -178.368800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.368800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.368800 (E_RNA) where: Base-Base interactions energy: -77.970 where: short stacking energy: -50.851 Base-Backbone interact. energy: -0.015 local terms energy: -100.383486 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -177.965555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.965555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.009650 (E_RNA) where: Base-Base interactions energy: -83.180 where: short stacking energy: -55.589 Base-Backbone interact. energy: -0.236 local terms energy: -94.593239 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -11.508 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -163.261932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.261932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.294545 (E_RNA) where: Base-Base interactions energy: -73.329 where: short stacking energy: -42.595 Base-Backbone interact. energy: 0.238 local terms energy: -90.203145 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -11.763 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -138.552843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.552843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.764579 (E_RNA) where: Base-Base interactions energy: -61.343 where: short stacking energy: -34.480 Base-Backbone interact. energy: -0.232 local terms energy: -77.189923 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: 1.868 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -119.248039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.248039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.803021 (E_RNA) where: Base-Base interactions energy: -37.335 where: short stacking energy: -37.335 Base-Backbone interact. energy: -0.433 local terms energy: -85.035259 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 3.555 (S_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: 175 Temperature: 0.900000 Total energy: -315.746943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.746943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.746943 (E_RNA) where: Base-Base interactions energy: -176.651 where: short stacking energy: -119.761 Base-Backbone interact. energy: -0.014 local terms energy: -139.082284 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -32.496 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: 5 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -288.124872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.124872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.131679 (E_RNA) where: Base-Base interactions energy: -169.886 where: short stacking energy: -85.383 Base-Backbone interact. energy: -0.190 local terms energy: -118.055874 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -17.952 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -210.317509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.317509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.321956 (E_RNA) where: Base-Base interactions energy: -109.870 where: short stacking energy: -45.585 Base-Backbone interact. energy: -0.640 local terms energy: -99.812689 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -9.417 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -194.350531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.350531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.350531 (E_RNA) where: Base-Base interactions energy: -98.574 where: short stacking energy: -70.659 Base-Backbone interact. energy: 1.049 local terms energy: -96.825275 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -12.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -172.599758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.599758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.643541 (E_RNA) where: Base-Base interactions energy: -79.171 where: short stacking energy: -51.748 Base-Backbone interact. energy: -1.250 local terms energy: -92.223070 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -8.043 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -127.430345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.430345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.641648 (E_RNA) where: Base-Base interactions energy: -53.684 where: short stacking energy: -44.994 Base-Backbone interact. energy: -0.336 local terms energy: -76.621555 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: 0.769 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -134.878312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.878312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.149636 (E_RNA) where: Base-Base interactions energy: -47.244 where: short stacking energy: -26.006 Base-Backbone interact. energy: 1.977 local terms energy: -89.882206 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -5.532 Dist. restrs. and SS energy: 0.271 (S_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: 175 Temperature: 1.350000 Total energy: -130.461547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.461547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.483632 (E_RNA) where: Base-Base interactions energy: -55.033 where: short stacking energy: -35.597 Base-Backbone interact. energy: 1.014 local terms energy: -79.464242 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: 1.470 Dist. restrs. and SS energy: 3.022 (S_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: -285.262810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.262810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.262810 (E_RNA) where: Base-Base interactions energy: -163.181 where: short stacking energy: -98.761 Base-Backbone interact. energy: -0.450 local terms energy: -121.631906 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -23.325 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: 1 ===================================== Write number: 176 Temperature: 0.964286 Total energy: -300.356259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.356259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.382543 (E_RNA) where: Base-Base interactions energy: -178.693 where: short stacking energy: -109.690 Base-Backbone interact. energy: -0.127 local terms energy: -121.562725 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -215.769387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.769387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.797447 (E_RNA) where: Base-Base interactions energy: -115.976 where: short stacking energy: -66.867 Base-Backbone interact. energy: -0.386 local terms energy: -99.434637 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -190.155949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.155949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.237143 (E_RNA) where: Base-Base interactions energy: -91.779 where: short stacking energy: -65.967 Base-Backbone interact. energy: 0.613 local terms energy: -99.070669 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -15.171 Dist. restrs. and SS energy: 0.081 (S_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: 176 Temperature: 1.157143 Total energy: -161.369113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.369113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.616997 (E_RNA) where: Base-Base interactions energy: -72.061 where: short stacking energy: -45.348 Base-Backbone interact. energy: -0.231 local terms energy: -89.325189 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -3.072 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -122.177583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.177583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.754517 (E_RNA) where: Base-Base interactions energy: -50.583 where: short stacking energy: -46.933 Base-Backbone interact. energy: -0.346 local terms energy: -71.824803 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -6.329 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -125.756628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.756628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.880035 (E_RNA) where: Base-Base interactions energy: -40.051 where: short stacking energy: -21.633 Base-Backbone interact. energy: -0.339 local terms energy: -85.490008 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: 4.178 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -87.422685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.422685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.109339 (E_RNA) where: Base-Base interactions energy: -28.429 where: short stacking energy: -12.917 Base-Backbone interact. energy: -0.055 local terms energy: -62.626064 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -10.791 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: 6.425 Dist. restrs. and SS energy: 3.687 (S_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: -295.763561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.763561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.763561 (E_RNA) where: Base-Base interactions energy: -171.566 where: short stacking energy: -95.842 Base-Backbone interact. energy: -0.257 local terms energy: -123.941287 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -302.468668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.468668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.468668 (E_RNA) where: Base-Base interactions energy: -179.691 where: short stacking energy: -123.352 Base-Backbone interact. energy: -0.149 local terms energy: -122.628152 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -33.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -223.868063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.868063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.868063 (E_RNA) where: Base-Base interactions energy: -110.603 where: short stacking energy: -69.077 Base-Backbone interact. energy: -0.334 local terms energy: -112.931942 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -186.114794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.114794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.336357 (E_RNA) where: Base-Base interactions energy: -92.576 where: short stacking energy: -64.862 Base-Backbone interact. energy: -0.362 local terms energy: -93.397917 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -12.847 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -168.884716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.884716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.972013 (E_RNA) where: Base-Base interactions energy: -69.662 where: short stacking energy: -31.553 Base-Backbone interact. energy: -0.175 local terms energy: -99.134946 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -9.188 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -144.159269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.159269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.687504 (E_RNA) where: Base-Base interactions energy: -45.151 where: short stacking energy: -31.541 Base-Backbone interact. energy: -0.080 local terms energy: -99.456653 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -5.372 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -134.101480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.101480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.738748 (E_RNA) where: Base-Base interactions energy: -48.034 where: short stacking energy: -30.887 Base-Backbone interact. energy: -0.157 local terms energy: -88.547154 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: 1.119 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -113.869152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.869152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.061964 (E_RNA) where: Base-Base interactions energy: -34.745 where: short stacking energy: -33.702 Base-Backbone interact. energy: -0.502 local terms energy: -82.815241 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: 2.725 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -311.205463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.205463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.263759 (E_RNA) where: Base-Base interactions energy: -169.666 where: short stacking energy: -115.923 Base-Backbone interact. energy: -0.024 local terms energy: -141.573885 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 0.058 (S_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: 0.964286 Total energy: -295.532028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.532028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.559441 (E_RNA) where: Base-Base interactions energy: -169.156 where: short stacking energy: -87.686 Base-Backbone interact. energy: -0.294 local terms energy: -126.109521 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 0.027 (S_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: 178 Temperature: 1.028571 Total energy: -232.799271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.799271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.799271 (E_RNA) where: Base-Base interactions energy: -130.500 where: short stacking energy: -83.100 Base-Backbone interact. energy: -0.132 local terms energy: -102.167164 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -16.917 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: 3 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -193.696846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.696846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.951345 (E_RNA) where: Base-Base interactions energy: -100.460 where: short stacking energy: -55.714 Base-Backbone interact. energy: -0.319 local terms energy: -93.172620 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -5.533 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -179.867804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.867804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.911829 (E_RNA) where: Base-Base interactions energy: -81.018 where: short stacking energy: -47.312 Base-Backbone interact. energy: -0.392 local terms energy: -98.501244 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -131.369964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.369964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.118047 (E_RNA) where: Base-Base interactions energy: -48.746 where: short stacking energy: -29.137 Base-Backbone interact. energy: 0.711 local terms energy: -84.083114 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: 4.422 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.285714 Total energy: -125.586664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.586664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.538274 (E_RNA) where: Base-Base interactions energy: -49.197 where: short stacking energy: -34.213 Base-Backbone interact. energy: -0.233 local terms energy: -78.108260 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -8.423 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: 0.477 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -109.103772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.103772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.652798 (E_RNA) where: Base-Base interactions energy: -35.983 where: short stacking energy: -30.269 Base-Backbone interact. energy: -0.256 local terms energy: -81.413663 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: 1.998 Dist. restrs. and SS energy: 8.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -313.850091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.850091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.952648 (E_RNA) where: Base-Base interactions energy: -176.171 where: short stacking energy: -115.616 Base-Backbone interact. energy: 1.843 local terms energy: -139.624601 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 0.103 (S_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: 179 Temperature: 0.964286 Total energy: -274.117020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.117020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.117020 (E_RNA) where: Base-Base interactions energy: -153.243 where: short stacking energy: -77.468 Base-Backbone interact. energy: -0.378 local terms energy: -120.496189 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -18.088 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: 7 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -242.186253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.186253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.195907 (E_RNA) where: Base-Base interactions energy: -129.689 where: short stacking energy: -76.477 Base-Backbone interact. energy: -0.743 local terms energy: -111.763451 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -224.112381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.112381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.381456 (E_RNA) where: Base-Base interactions energy: -123.118 where: short stacking energy: -70.739 Base-Backbone interact. energy: -0.712 local terms energy: -100.551564 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -14.715 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -181.128173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.128173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.168421 (E_RNA) where: Base-Base interactions energy: -83.752 where: short stacking energy: -62.536 Base-Backbone interact. energy: -0.297 local terms energy: -97.119579 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -7.932 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -138.418962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.418962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.409533 (E_RNA) where: Base-Base interactions energy: -62.470 where: short stacking energy: -41.209 Base-Backbone interact. energy: 0.923 local terms energy: -77.862977 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -0.044 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -132.983642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.983642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.589756 (E_RNA) where: Base-Base interactions energy: -54.444 where: short stacking energy: -40.201 Base-Backbone interact. energy: 0.799 local terms energy: -79.944454 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -1.666 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -114.860075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.860075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.539609 (E_RNA) where: Base-Base interactions energy: -36.517 where: short stacking energy: -33.638 Base-Backbone interact. energy: 1.733 local terms energy: -83.755987 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -8.057 Dist. restrs. and SS energy: 3.680 (S_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: 180 Temperature: 0.900000 Total energy: -290.676299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.676299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.676299 (E_RNA) where: Base-Base interactions energy: -167.752 where: short stacking energy: -94.266 Base-Backbone interact. energy: 0.426 local terms energy: -123.349455 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -298.868909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.868909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.868909 (E_RNA) where: Base-Base interactions energy: -170.158 where: short stacking energy: -104.594 Base-Backbone interact. energy: -0.117 local terms energy: -128.593901 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -28.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -207.998607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.998607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.002197 (E_RNA) where: Base-Base interactions energy: -102.387 where: short stacking energy: -51.124 Base-Backbone interact. energy: -0.134 local terms energy: -105.480935 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -10.959 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -223.016532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.016532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.016532 (E_RNA) where: Base-Base interactions energy: -117.945 where: short stacking energy: -64.334 Base-Backbone interact. energy: -0.509 local terms energy: -104.562020 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -191.847967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.847967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.847967 (E_RNA) where: Base-Base interactions energy: -90.340 where: short stacking energy: -63.878 Base-Backbone interact. energy: -0.199 local terms energy: -101.309162 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -12.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -144.944459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.944459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.380973 (E_RNA) where: Base-Base interactions energy: -52.299 where: short stacking energy: -42.626 Base-Backbone interact. energy: -1.239 local terms energy: -93.843754 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -0.848 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -127.490791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.490791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.664754 (E_RNA) where: Base-Base interactions energy: -50.230 where: short stacking energy: -34.472 Base-Backbone interact. energy: 1.490 local terms energy: -78.925061 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -0.351 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -129.950557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.950557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.215302 (E_RNA) where: Base-Base interactions energy: -57.317 where: short stacking energy: -39.435 Base-Backbone interact. energy: 0.932 local terms energy: -76.830698 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -1.172 Dist. restrs. and SS energy: 3.265 (S_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: 181 Temperature: 0.900000 Total energy: -308.101936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.101936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.112181 (E_RNA) where: Base-Base interactions energy: -183.394 where: short stacking energy: -114.730 Base-Backbone interact. energy: 0.635 local terms energy: -125.352963 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.010 (S_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: 181 Temperature: 0.964286 Total energy: -286.618346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.618346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.618346 (E_RNA) where: Base-Base interactions energy: -172.233 where: short stacking energy: -111.970 Base-Backbone interact. energy: -0.099 local terms energy: -114.286248 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -205.469289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.469289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.531352 (E_RNA) where: Base-Base interactions energy: -101.900 where: short stacking energy: -68.640 Base-Backbone interact. energy: -0.423 local terms energy: -103.208389 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -12.678 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -217.919610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.919610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.960684 (E_RNA) where: Base-Base interactions energy: -117.800 where: short stacking energy: -67.867 Base-Backbone interact. energy: 0.212 local terms energy: -100.371926 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -175.888480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.888480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.899695 (E_RNA) where: Base-Base interactions energy: -75.277 where: short stacking energy: -48.658 Base-Backbone interact. energy: 0.742 local terms energy: -101.363965 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -173.792443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.792443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.801584 (E_RNA) where: Base-Base interactions energy: -77.390 where: short stacking energy: -50.527 Base-Backbone interact. energy: -0.861 local terms energy: -95.550692 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -9.804 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -138.010210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.010210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.399947 (E_RNA) where: Base-Base interactions energy: -57.806 where: short stacking energy: -42.040 Base-Backbone interact. energy: -0.722 local terms energy: -80.871582 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -117.988236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.988236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.659260 (E_RNA) where: Base-Base interactions energy: -48.190 where: short stacking energy: -30.903 Base-Backbone interact. energy: -0.492 local terms energy: -71.977928 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -3.516 Dist. restrs. and SS energy: 2.671 (S_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: 182 Temperature: 0.900000 Total energy: -301.639541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.639541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.639541 (E_RNA) where: Base-Base interactions energy: -176.861 where: short stacking energy: -99.527 Base-Backbone interact. energy: -0.202 local terms energy: -124.576206 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -284.937424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.937424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.937424 (E_RNA) where: Base-Base interactions energy: -160.152 where: short stacking energy: -105.062 Base-Backbone interact. energy: -0.230 local terms energy: -124.554804 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -220.428040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.428040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.428040 (E_RNA) where: Base-Base interactions energy: -110.510 where: short stacking energy: -56.456 Base-Backbone interact. energy: -0.588 local terms energy: -109.329711 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -12.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -186.849066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.849066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.851724 (E_RNA) where: Base-Base interactions energy: -75.841 where: short stacking energy: -57.723 Base-Backbone interact. energy: 0.803 local terms energy: -111.814119 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -14.158 Dist. restrs. and SS energy: 0.003 (S_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: 182 Temperature: 1.157143 Total energy: -158.039946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.039946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.039946 (E_RNA) where: Base-Base interactions energy: -71.861 where: short stacking energy: -50.849 Base-Backbone interact. energy: -2.240 local terms energy: -83.939485 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -15.923 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: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -149.939427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.939427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.249704 (E_RNA) where: Base-Base interactions energy: -69.415 where: short stacking energy: -46.317 Base-Backbone interact. energy: -0.236 local terms energy: -80.599056 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -1.068 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -121.123222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.123222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.269692 (E_RNA) where: Base-Base interactions energy: -41.276 where: short stacking energy: -36.086 Base-Backbone interact. energy: -0.593 local terms energy: -81.401121 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -2.780 Dist. restrs. and SS energy: 2.146 (S_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: 182 Temperature: 1.350000 Total energy: -130.474149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.474149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.883315 (E_RNA) where: Base-Base interactions energy: -49.386 where: short stacking energy: -39.666 Base-Backbone interact. energy: -0.434 local terms energy: -82.063562 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: 1.272 Dist. restrs. and SS energy: 1.409 (S_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: 183 Temperature: 0.900000 Total energy: -296.876572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.876572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.876572 (E_RNA) where: Base-Base interactions energy: -171.943 where: short stacking energy: -94.550 Base-Backbone interact. energy: -0.100 local terms energy: -124.833757 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -285.516091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.516091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.755553 (E_RNA) where: Base-Base interactions energy: -150.002 where: short stacking energy: -99.031 Base-Backbone interact. energy: -0.299 local terms energy: -135.454580 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -250.288117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.288117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.322114 (E_RNA) where: Base-Base interactions energy: -143.140 where: short stacking energy: -91.038 Base-Backbone interact. energy: 0.083 local terms energy: -107.265200 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -15.380 Dist. restrs. and SS energy: 0.034 (S_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: 183 Temperature: 1.092857 Total energy: -188.370888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.370888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.059219 (E_RNA) where: Base-Base interactions energy: -93.599 where: short stacking energy: -77.548 Base-Backbone interact. energy: -0.288 local terms energy: -96.172380 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -14.609 Dist. restrs. and SS energy: 1.688 (S_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: 183 Temperature: 1.157143 Total energy: -165.591795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.591795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.920112 (E_RNA) where: Base-Base interactions energy: -69.018 where: short stacking energy: -45.361 Base-Backbone interact. energy: -0.457 local terms energy: -96.444971 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -6.343 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -155.341277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.341277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.382186 (E_RNA) where: Base-Base interactions energy: -70.843 where: short stacking energy: -43.397 Base-Backbone interact. energy: 1.265 local terms energy: -85.804560 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -143.276668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.276668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.550625 (E_RNA) where: Base-Base interactions energy: -60.256 where: short stacking energy: -46.570 Base-Backbone interact. energy: -0.734 local terms energy: -88.560470 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -5.175 Dist. restrs. and SS energy: 6.274 (S_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: 183 Temperature: 1.350000 Total energy: -116.706316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.706316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.490916 (E_RNA) where: Base-Base interactions energy: -42.315 where: short stacking energy: -30.739 Base-Backbone interact. energy: 1.546 local terms energy: -76.722001 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: 3.775 Dist. restrs. and SS energy: 0.785 (S_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: 184 Temperature: 0.900000 Total energy: -276.250415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.250415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.332894 (E_RNA) where: Base-Base interactions energy: -159.190 where: short stacking energy: -101.564 Base-Backbone interact. energy: -0.155 local terms energy: -116.987931 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 0.082 (S_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: 184 Temperature: 0.964286 Total energy: -273.924441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.924441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.924441 (E_RNA) where: Base-Base interactions energy: -154.839 where: short stacking energy: -79.052 Base-Backbone interact. energy: -0.274 local terms energy: -118.810582 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -223.051747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.051747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.206579 (E_RNA) where: Base-Base interactions energy: -125.224 where: short stacking energy: -73.522 Base-Backbone interact. energy: -0.331 local terms energy: -97.652191 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -15.866 Dist. restrs. and SS energy: 0.155 (S_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: 184 Temperature: 1.092857 Total energy: -192.084219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.084219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.084219 (E_RNA) where: Base-Base interactions energy: -97.054 where: short stacking energy: -70.521 Base-Backbone interact. energy: 1.243 local terms energy: -96.272962 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -160.080355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.080355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.687855 (E_RNA) where: Base-Base interactions energy: -78.479 where: short stacking energy: -48.740 Base-Backbone interact. energy: -0.089 local terms energy: -82.119378 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -3.756 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -176.614280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.614280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.658436 (E_RNA) where: Base-Base interactions energy: -75.123 where: short stacking energy: -47.135 Base-Backbone interact. energy: -0.633 local terms energy: -100.902964 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -5.102 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -103.388713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.388713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.498805 (E_RNA) where: Base-Base interactions energy: -33.698 where: short stacking energy: -26.062 Base-Backbone interact. energy: -0.334 local terms energy: -70.466248 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: 3.834 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -96.262962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.262962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.969342 (E_RNA) where: Base-Base interactions energy: -34.793 where: short stacking energy: -34.839 Base-Backbone interact. energy: -0.560 local terms energy: -63.615972 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -8.984 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: 4.407 Dist. restrs. and SS energy: 2.706 (S_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: 185 Temperature: 0.900000 Total energy: -287.561943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.561943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.596035 (E_RNA) where: Base-Base interactions energy: -163.062 where: short stacking energy: -101.745 Base-Backbone interact. energy: -0.076 local terms energy: -124.458061 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -229.786308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.786308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.797978 (E_RNA) where: Base-Base interactions energy: -121.360 where: short stacking energy: -66.956 Base-Backbone interact. energy: 0.502 local terms energy: -108.939942 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -234.695809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.695809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.888371 (E_RNA) where: Base-Base interactions energy: -142.070 where: short stacking energy: -73.230 Base-Backbone interact. energy: -0.309 local terms energy: -92.510226 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -13.422 Dist. restrs. and SS energy: 0.193 (S_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: 185 Temperature: 1.092857 Total energy: -206.081876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.081876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.081876 (E_RNA) where: Base-Base interactions energy: -103.969 where: short stacking energy: -59.591 Base-Backbone interact. energy: -0.317 local terms energy: -101.795922 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: -17.766 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: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -174.009032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.009032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.021736 (E_RNA) where: Base-Base interactions energy: -79.346 where: short stacking energy: -51.312 Base-Backbone interact. energy: -0.312 local terms energy: -94.364414 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: 0.462 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -164.242431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.242431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.500925 (E_RNA) where: Base-Base interactions energy: -69.697 where: short stacking energy: -52.794 Base-Backbone interact. energy: 3.340 local terms energy: -98.144648 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -8.323 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -114.312274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.312274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.995579 (E_RNA) where: Base-Base interactions energy: -41.682 where: short stacking energy: -35.362 Base-Backbone interact. energy: -0.338 local terms energy: -76.975240 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -110.534900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.534900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.150533 (E_RNA) where: Base-Base interactions energy: -40.601 where: short stacking energy: -20.904 Base-Backbone interact. energy: -0.375 local terms energy: -70.174351 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -3.386 Dist. restrs. and SS energy: 0.616 (S_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: 186 Temperature: 0.900000 Total energy: -314.462754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.462754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.469781 (E_RNA) where: Base-Base interactions energy: -179.799 where: short stacking energy: -121.410 Base-Backbone interact. energy: -0.011 local terms energy: -134.659348 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -231.335771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.335771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.364033 (E_RNA) where: Base-Base interactions energy: -121.828 where: short stacking energy: -71.573 Base-Backbone interact. energy: -0.528 local terms energy: -109.007683 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -12.256 Dist. restrs. and SS energy: 0.028 (S_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: 186 Temperature: 1.028571 Total energy: -243.066025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.066025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.143682 (E_RNA) where: Base-Base interactions energy: -123.929 where: short stacking energy: -81.921 Base-Backbone interact. energy: -0.249 local terms energy: -118.965313 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -16.477 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -190.104905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.104905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.167353 (E_RNA) where: Base-Base interactions energy: -98.414 where: short stacking energy: -66.603 Base-Backbone interact. energy: -0.154 local terms energy: -91.599346 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 0.062 (S_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: 186 Temperature: 1.157143 Total energy: -163.059198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.059198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.088609 (E_RNA) where: Base-Base interactions energy: -67.315 where: short stacking energy: -46.251 Base-Backbone interact. energy: -1.704 local terms energy: -94.069843 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: 0.939 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -173.910017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.910017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.910017 (E_RNA) where: Base-Base interactions energy: -82.895 where: short stacking energy: -53.485 Base-Backbone interact. energy: -0.146 local terms energy: -90.869918 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -126.709657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.709657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.715799 (E_RNA) where: Base-Base interactions energy: -47.552 where: short stacking energy: -21.496 Base-Backbone interact. energy: 2.379 local terms energy: -81.543094 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: 11.180 Dist. restrs. and SS energy: 0.006 (S_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: 1.350000 Total energy: -105.082140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.082140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.907279 (E_RNA) where: Base-Base interactions energy: -33.235 where: short stacking energy: -28.024 Base-Backbone interact. energy: -0.449 local terms energy: -72.222498 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: 1.786 Dist. restrs. and SS energy: 0.825 (S_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: 187 Temperature: 0.900000 Total energy: -316.619702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.619702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.671699 (E_RNA) where: Base-Base interactions energy: -189.750 where: short stacking energy: -126.116 Base-Backbone interact. energy: -0.017 local terms energy: -126.904465 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.964286 Total energy: -235.514013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.514013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.514013 (E_RNA) where: Base-Base interactions energy: -120.434 where: short stacking energy: -80.745 Base-Backbone interact. energy: -0.075 local terms energy: -115.004420 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -17.178 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -239.665965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.665965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.665965 (E_RNA) where: Base-Base interactions energy: -125.477 where: short stacking energy: -79.020 Base-Backbone interact. energy: -0.610 local terms energy: -113.579069 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -12.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -189.896393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.896393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.927995 (E_RNA) where: Base-Base interactions energy: -89.423 where: short stacking energy: -58.876 Base-Backbone interact. energy: 0.320 local terms energy: -100.824690 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -10.920 Dist. restrs. and SS energy: 0.032 (S_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: 187 Temperature: 1.157143 Total energy: -184.683970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.683970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.683970 (E_RNA) where: Base-Base interactions energy: -81.475 where: short stacking energy: -51.943 Base-Backbone interact. energy: -0.127 local terms energy: -103.081531 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -9.625 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: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -168.507428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.507428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.562390 (E_RNA) where: Base-Base interactions energy: -85.282 where: short stacking energy: -62.434 Base-Backbone interact. energy: 0.458 local terms energy: -83.738436 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -10.902 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -131.948902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.948902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.951070 (E_RNA) where: Base-Base interactions energy: -56.637 where: short stacking energy: -27.779 Base-Backbone interact. energy: -0.409 local terms energy: -74.905490 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: 9.422 Dist. restrs. and SS energy: 0.002 (S_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: 187 Temperature: 1.350000 Total energy: -137.399605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.399605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.534058 (E_RNA) where: Base-Base interactions energy: -63.349 where: short stacking energy: -59.433 Base-Backbone interact. energy: 0.041 local terms energy: -78.225996 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -10.763 Dist. restrs. and SS energy: 4.134 (S_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: 188 Temperature: 0.900000 Total energy: -308.730000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.730000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.847870 (E_RNA) where: Base-Base interactions energy: -170.919 where: short stacking energy: -115.350 Base-Backbone interact. energy: -0.268 local terms energy: -137.660725 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -232.070929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.070929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.466094 (E_RNA) where: Base-Base interactions energy: -115.963 where: short stacking energy: -67.659 Base-Backbone interact. energy: -0.485 local terms energy: -116.018542 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -17.432 Dist. restrs. and SS energy: 0.395 (S_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: 188 Temperature: 1.028571 Total energy: -203.916618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.916618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.083459 (E_RNA) where: Base-Base interactions energy: -103.898 where: short stacking energy: -69.862 Base-Backbone interact. energy: -0.456 local terms energy: -99.729085 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -8.426 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -215.720036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.720036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.720036 (E_RNA) where: Base-Base interactions energy: -115.618 where: short stacking energy: -56.153 Base-Backbone interact. energy: -0.541 local terms energy: -99.561151 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -9.032 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: 188 Temperature: 1.157143 Total energy: -186.321646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.321646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.340898 (E_RNA) where: Base-Base interactions energy: -87.752 where: short stacking energy: -63.087 Base-Backbone interact. energy: -0.494 local terms energy: -98.094689 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -8.928 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -187.375615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.375615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.429941 (E_RNA) where: Base-Base interactions energy: -93.419 where: short stacking energy: -50.285 Base-Backbone interact. energy: 0.705 local terms energy: -94.715381 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -3.936 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -159.004214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.004214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.014911 (E_RNA) where: Base-Base interactions energy: -73.578 where: short stacking energy: -44.010 Base-Backbone interact. energy: -0.190 local terms energy: -85.246252 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -0.097 Dist. restrs. and SS energy: 0.011 (S_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: 188 Temperature: 1.350000 Total energy: -147.748623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.748623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.942259 (E_RNA) where: Base-Base interactions energy: -64.092 where: short stacking energy: -51.997 Base-Backbone interact. energy: -0.322 local terms energy: -86.528412 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -2.381 Dist. restrs. and SS energy: 3.194 (S_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: 189 Temperature: 0.900000 Total energy: -328.850442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.850442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.850442 (E_RNA) where: Base-Base interactions energy: -189.300 where: short stacking energy: -124.864 Base-Backbone interact. energy: -0.077 local terms energy: -139.473198 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -41.716 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: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -246.893840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.893840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.937229 (E_RNA) where: Base-Base interactions energy: -138.775 where: short stacking energy: -82.315 Base-Backbone interact. energy: -0.888 local terms energy: -107.274907 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -16.071 Dist. restrs. and SS energy: 0.043 (S_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: 189 Temperature: 1.028571 Total energy: -208.306209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.306209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.347041 (E_RNA) where: Base-Base interactions energy: -104.160 where: short stacking energy: -55.412 Base-Backbone interact. energy: -0.543 local terms energy: -103.643114 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -203.513161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.513161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.514542 (E_RNA) where: Base-Base interactions energy: -105.094 where: short stacking energy: -65.381 Base-Backbone interact. energy: -0.640 local terms energy: -97.780557 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -6.926 Dist. restrs. and SS energy: 0.001 (S_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: 189 Temperature: 1.157143 Total energy: -172.258789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.258789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.332867 (E_RNA) where: Base-Base interactions energy: -87.586 where: short stacking energy: -45.826 Base-Backbone interact. energy: -0.253 local terms energy: -84.494265 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -4.677 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -183.838119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.838119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.226457 (E_RNA) where: Base-Base interactions energy: -85.829 where: short stacking energy: -62.171 Base-Backbone interact. energy: 0.153 local terms energy: -98.550153 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -10.742 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -153.701636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.701636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.757251 (E_RNA) where: Base-Base interactions energy: -88.035 where: short stacking energy: -51.753 Base-Backbone interact. energy: 1.593 local terms energy: -67.315179 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -4.461 Dist. restrs. and SS energy: 0.056 (S_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: 189 Temperature: 1.350000 Total energy: -120.683505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.683505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.336842 (E_RNA) where: Base-Base interactions energy: -38.048 where: short stacking energy: -15.028 Base-Backbone interact. energy: -0.516 local terms energy: -84.772107 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: 2.584 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -327.141851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.141851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.141851 (E_RNA) where: Base-Base interactions energy: -185.197 where: short stacking energy: -119.407 Base-Backbone interact. energy: -0.044 local terms energy: -141.900875 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -233.053393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.053393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.066627 (E_RNA) where: Base-Base interactions energy: -120.770 where: short stacking energy: -68.475 Base-Backbone interact. energy: 0.508 local terms energy: -112.804573 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -10.950 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -196.335092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.335092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.335763 (E_RNA) where: Base-Base interactions energy: -89.423 where: short stacking energy: -59.825 Base-Backbone interact. energy: 0.824 local terms energy: -107.736807 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -8.970 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -195.428738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.428738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.428738 (E_RNA) where: Base-Base interactions energy: -96.731 where: short stacking energy: -67.065 Base-Backbone interact. energy: -0.363 local terms energy: -98.335631 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -12.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -143.191407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.191407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.315550 (E_RNA) where: Base-Base interactions energy: -58.869 where: short stacking energy: -38.954 Base-Backbone interact. energy: -0.336 local terms energy: -84.110745 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -1.138 Dist. restrs. and SS energy: 0.124 (S_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: 190 Temperature: 1.221429 Total energy: -151.583192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.583192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.600909 (E_RNA) where: Base-Base interactions energy: -66.641 where: short stacking energy: -46.939 Base-Backbone interact. energy: 0.251 local terms energy: -85.210380 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -2.902 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -151.913885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.913885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.939891 (E_RNA) where: Base-Base interactions energy: -72.604 where: short stacking energy: -49.251 Base-Backbone interact. energy: -0.312 local terms energy: -79.023782 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -4.179 tors. eta vs tors. theta energy: 2.251 Dist. restrs. and SS energy: 0.026 (S_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: 190 Temperature: 1.350000 Total energy: -127.728362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.728362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.011702 (E_RNA) where: Base-Base interactions energy: -45.649 where: short stacking energy: -28.359 Base-Backbone interact. energy: -0.317 local terms energy: -85.044912 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: 4.314 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -336.618883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.618883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.618883 (E_RNA) where: Base-Base interactions energy: -182.696 where: short stacking energy: -132.752 Base-Backbone interact. energy: -0.048 local terms energy: -153.874743 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -227.701031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.701031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.710547 (E_RNA) where: Base-Base interactions energy: -119.459 where: short stacking energy: -70.368 Base-Backbone interact. energy: 0.630 local terms energy: -108.881585 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -12.028 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -209.202664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.202664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.202664 (E_RNA) where: Base-Base interactions energy: -107.688 where: short stacking energy: -67.332 Base-Backbone interact. energy: 0.284 local terms energy: -101.798902 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -7.802 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -175.130873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.130873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.130873 (E_RNA) where: Base-Base interactions energy: -81.374 where: short stacking energy: -49.549 Base-Backbone interact. energy: -0.353 local terms energy: -93.403045 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -133.060744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.060744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.495403 (E_RNA) where: Base-Base interactions energy: -52.736 where: short stacking energy: -42.874 Base-Backbone interact. energy: 0.271 local terms energy: -87.030375 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: 1.449 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -165.834231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.834231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.849351 (E_RNA) where: Base-Base interactions energy: -74.304 where: short stacking energy: -53.113 Base-Backbone interact. energy: -0.895 local terms energy: -90.649758 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -133.367688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.367688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.426823 (E_RNA) where: Base-Base interactions energy: -66.043 where: short stacking energy: -41.311 Base-Backbone interact. energy: -0.298 local terms energy: -67.086195 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: 5.845 Dist. restrs. and SS energy: 0.059 (S_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: 1.350000 Total energy: -158.123595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.123595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.123595 (E_RNA) where: Base-Base interactions energy: -70.576 where: short stacking energy: -40.394 Base-Backbone interact. energy: -0.732 local terms energy: -86.815698 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -324.067960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.067960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.090736 (E_RNA) where: Base-Base interactions energy: -182.510 where: short stacking energy: -129.462 Base-Backbone interact. energy: -0.031 local terms energy: -141.550446 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -235.356733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.356733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.368105 (E_RNA) where: Base-Base interactions energy: -128.870 where: short stacking energy: -65.460 Base-Backbone interact. energy: -0.652 local terms energy: -105.845648 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -213.231946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.231946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.316438 (E_RNA) where: Base-Base interactions energy: -118.064 where: short stacking energy: -64.110 Base-Backbone interact. energy: 0.687 local terms energy: -95.939020 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -5.360 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -190.941882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.941882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.992567 (E_RNA) where: Base-Base interactions energy: -85.467 where: short stacking energy: -58.398 Base-Backbone interact. energy: 0.736 local terms energy: -106.261604 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -7.943 Dist. restrs. and SS energy: 0.051 (S_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: 192 Temperature: 1.157143 Total energy: -173.367752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.367752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.505012 (E_RNA) where: Base-Base interactions energy: -84.165 where: short stacking energy: -59.722 Base-Backbone interact. energy: 0.932 local terms energy: -90.272228 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -5.174 Dist. restrs. and SS energy: 0.137 (S_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: 192 Temperature: 1.221429 Total energy: -132.552820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.552820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.314429 (E_RNA) where: Base-Base interactions energy: -55.615 where: short stacking energy: -47.572 Base-Backbone interact. energy: -0.557 local terms energy: -82.141811 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -5.100 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -173.677693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.677693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.897353 (E_RNA) where: Base-Base interactions energy: -82.569 where: short stacking energy: -51.015 Base-Backbone interact. energy: -0.469 local terms energy: -90.859130 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -126.650489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.650489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.073753 (E_RNA) where: Base-Base interactions energy: -48.519 where: short stacking energy: -24.116 Base-Backbone interact. energy: 0.430 local terms energy: -78.984185 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: 5.522 Dist. restrs. and SS energy: 0.423 (S_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: 193 Temperature: 0.900000 Total energy: -339.567387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.567387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.567387 (E_RNA) where: Base-Base interactions energy: -189.209 where: short stacking energy: -122.768 Base-Backbone interact. energy: -0.048 local terms energy: -150.309497 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -237.779621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.779621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.779621 (E_RNA) where: Base-Base interactions energy: -132.931 where: short stacking energy: -73.988 Base-Backbone interact. energy: -1.108 local terms energy: -103.739896 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -10.529 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: 193 Temperature: 1.028571 Total energy: -210.048498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.048498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.120166 (E_RNA) where: Base-Base interactions energy: -113.231 where: short stacking energy: -62.038 Base-Backbone interact. energy: -0.287 local terms energy: -96.602442 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -193.728393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.728393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.803442 (E_RNA) where: Base-Base interactions energy: -95.652 where: short stacking energy: -73.861 Base-Backbone interact. energy: -0.214 local terms energy: -97.937257 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -11.027 Dist. restrs. and SS energy: 0.075 (S_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: 193 Temperature: 1.157143 Total energy: -189.049118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.049118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.058967 (E_RNA) where: Base-Base interactions energy: -104.640 where: short stacking energy: -73.543 Base-Backbone interact. energy: 0.162 local terms energy: -84.580779 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -14.365 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -168.222552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.222552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.246151 (E_RNA) where: Base-Base interactions energy: -70.148 where: short stacking energy: -43.332 Base-Backbone interact. energy: -0.177 local terms energy: -97.921895 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -4.212 Dist. restrs. and SS energy: 0.024 (S_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: 193 Temperature: 1.285714 Total energy: -125.107755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.107755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.107755 (E_RNA) where: Base-Base interactions energy: -47.458 where: short stacking energy: -25.214 Base-Backbone interact. energy: -0.555 local terms energy: -77.094582 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: 1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -118.918716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.918716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.094568 (E_RNA) where: Base-Base interactions energy: -60.319 where: short stacking energy: -41.641 Base-Backbone interact. energy: 1.479 local terms energy: -61.254852 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -11.383 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: 7.798 Dist. restrs. and SS energy: 1.176 (S_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: 194 Temperature: 0.900000 Total energy: -333.344741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.344741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.364695 (E_RNA) where: Base-Base interactions energy: -187.827 where: short stacking energy: -122.410 Base-Backbone interact. energy: -0.008 local terms energy: -145.529930 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -235.014056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.014056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.128881 (E_RNA) where: Base-Base interactions energy: -121.922 where: short stacking energy: -71.943 Base-Backbone interact. energy: -0.613 local terms energy: -112.593466 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -8.584 Dist. restrs. and SS energy: 0.115 (S_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: 1.028571 Total energy: -220.302827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.302827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.326319 (E_RNA) where: Base-Base interactions energy: -120.344 where: short stacking energy: -60.829 Base-Backbone interact. energy: -1.101 local terms energy: -98.881388 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -8.753 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -193.129982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.129982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.351033 (E_RNA) where: Base-Base interactions energy: -88.253 where: short stacking energy: -58.500 Base-Backbone interact. energy: -0.345 local terms energy: -104.752571 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -8.998 Dist. restrs. and SS energy: 0.221 (S_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: 194 Temperature: 1.157143 Total energy: -195.720836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.720836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.729160 (E_RNA) where: Base-Base interactions energy: -85.626 where: short stacking energy: -56.998 Base-Backbone interact. energy: -0.164 local terms energy: -109.938716 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -12.761 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -159.548458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.548458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.548458 (E_RNA) where: Base-Base interactions energy: -69.348 where: short stacking energy: -47.871 Base-Backbone interact. energy: 0.880 local terms energy: -91.079774 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -3.954 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: 2 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -111.180046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.180046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.233850 (E_RNA) where: Base-Base interactions energy: -51.909 where: short stacking energy: -27.628 Base-Backbone interact. energy: -0.883 local terms energy: -58.442350 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: 15.500 Dist. restrs. and SS energy: 0.054 (S_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: 194 Temperature: 1.350000 Total energy: -143.162266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.162266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.249414 (E_RNA) where: Base-Base interactions energy: -64.162 where: short stacking energy: -38.536 Base-Backbone interact. energy: 0.514 local terms energy: -79.602281 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: 2.434 Dist. restrs. and SS energy: 0.087 (S_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: 195 Temperature: 0.900000 Total energy: -315.703526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.703526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.734845 (E_RNA) where: Base-Base interactions energy: -178.644 where: short stacking energy: -115.750 Base-Backbone interact. energy: 0.417 local terms energy: -137.508094 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -248.483998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.483998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.535688 (E_RNA) where: Base-Base interactions energy: -143.429 where: short stacking energy: -88.569 Base-Backbone interact. energy: -0.233 local terms energy: -104.874621 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -21.671 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -255.371516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.371516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.371516 (E_RNA) where: Base-Base interactions energy: -138.104 where: short stacking energy: -74.186 Base-Backbone interact. energy: -0.366 local terms energy: -116.901957 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -197.495847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.495847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.495847 (E_RNA) where: Base-Base interactions energy: -110.395 where: short stacking energy: -77.140 Base-Backbone interact. energy: 1.982 local terms energy: -89.083159 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -10.847 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -198.160110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.160110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.160110 (E_RNA) where: Base-Base interactions energy: -103.439 where: short stacking energy: -76.063 Base-Backbone interact. energy: -0.283 local terms energy: -94.438959 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -14.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -163.865726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.865726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.925906 (E_RNA) where: Base-Base interactions energy: -82.416 where: short stacking energy: -60.879 Base-Backbone interact. energy: 2.417 local terms energy: -83.926721 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -7.571 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -127.270431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.270431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.439417 (E_RNA) where: Base-Base interactions energy: -54.475 where: short stacking energy: -44.036 Base-Backbone interact. energy: -0.184 local terms energy: -72.780434 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: 5.774 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -133.548679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.548679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.556274 (E_RNA) where: Base-Base interactions energy: -62.446 where: short stacking energy: -30.166 Base-Backbone interact. energy: 1.539 local terms energy: -72.648534 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -2.023 tors. eta vs tors. theta energy: -0.024 Dist. restrs. and SS energy: 0.008 (S_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: 196 Temperature: 0.900000 Total energy: -323.791476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.791476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.791476 (E_RNA) where: Base-Base interactions energy: -183.286 where: short stacking energy: -115.659 Base-Backbone interact. energy: -0.764 local terms energy: -139.740788 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -248.727312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.727312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.746191 (E_RNA) where: Base-Base interactions energy: -136.735 where: short stacking energy: -87.988 Base-Backbone interact. energy: -0.560 local terms energy: -111.451235 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -249.617944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.617944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.622973 (E_RNA) where: Base-Base interactions energy: -133.890 where: short stacking energy: -73.908 Base-Backbone interact. energy: -1.064 local terms energy: -114.668757 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 0.005 (S_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: 1.092857 Total energy: -203.552988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.552988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.578954 (E_RNA) where: Base-Base interactions energy: -105.651 where: short stacking energy: -79.325 Base-Backbone interact. energy: 1.148 local terms energy: -99.075375 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -14.740 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -195.454061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.454061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.459963 (E_RNA) where: Base-Base interactions energy: -89.800 where: short stacking energy: -60.664 Base-Backbone interact. energy: 1.115 local terms energy: -106.774904 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -11.440 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -153.759619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.759619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.905309 (E_RNA) where: Base-Base interactions energy: -67.957 where: short stacking energy: -33.626 Base-Backbone interact. energy: -1.381 local terms energy: -84.566984 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: 1.828 Dist. restrs. and SS energy: 0.146 (S_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: 196 Temperature: 1.285714 Total energy: -158.889351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.889351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.889351 (E_RNA) where: Base-Base interactions energy: -91.979 where: short stacking energy: -47.444 Base-Backbone interact. energy: -0.837 local terms energy: -66.073270 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -7.124 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -5.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -101.868244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.868244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.580300 (E_RNA) where: Base-Base interactions energy: -38.067 where: short stacking energy: -30.711 Base-Backbone interact. energy: -0.184 local terms energy: -65.329178 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: 5.589 Dist. restrs. and SS energy: 1.712 (S_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: 197 Temperature: 0.900000 Total energy: -336.117326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.117326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.125711 (E_RNA) where: Base-Base interactions energy: -193.960 where: short stacking energy: -134.818 Base-Backbone interact. energy: -0.910 local terms energy: -141.256248 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -252.984499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.984499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.010055 (E_RNA) where: Base-Base interactions energy: -128.316 where: short stacking energy: -86.383 Base-Backbone interact. energy: -0.190 local terms energy: -124.504104 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -21.951 Dist. restrs. and SS energy: 0.026 (S_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: 1.028571 Total energy: -233.108426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.108426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.187281 (E_RNA) where: Base-Base interactions energy: -126.000 where: short stacking energy: -70.087 Base-Backbone interact. energy: -0.006 local terms energy: -107.181684 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -19.082 Dist. restrs. and SS energy: 0.079 (S_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: 197 Temperature: 1.092857 Total energy: -217.447493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.447493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.479426 (E_RNA) where: Base-Base interactions energy: -108.067 where: short stacking energy: -67.519 Base-Backbone interact. energy: 0.071 local terms energy: -109.484246 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -174.011617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.011617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.017021 (E_RNA) where: Base-Base interactions energy: -74.708 where: short stacking energy: -43.949 Base-Backbone interact. energy: -0.508 local terms energy: -98.801281 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -4.883 Dist. restrs. and SS energy: 0.005 (S_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: 197 Temperature: 1.221429 Total energy: -151.361822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.361822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.426474 (E_RNA) where: Base-Base interactions energy: -70.370 where: short stacking energy: -48.084 Base-Backbone interact. energy: -0.898 local terms energy: -80.158447 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -1.065 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -153.529461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.529461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.571513 (E_RNA) where: Base-Base interactions energy: -78.012 where: short stacking energy: -42.409 Base-Backbone interact. energy: -0.655 local terms energy: -74.904289 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -0.253 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -117.803280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.803280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.803280 (E_RNA) where: Base-Base interactions energy: -52.489 where: short stacking energy: -30.813 Base-Backbone interact. energy: 0.733 local terms energy: -66.047195 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: 2.244 tors. eta vs tors. theta energy: -2.592 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: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -308.337070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.337070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.337070 (E_RNA) where: Base-Base interactions energy: -183.066 where: short stacking energy: -119.975 Base-Backbone interact. energy: -0.031 local terms energy: -125.240371 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -35.008 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: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -262.364588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.364588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.375971 (E_RNA) where: Base-Base interactions energy: -144.973 where: short stacking energy: -88.760 Base-Backbone interact. energy: -0.576 local terms energy: -116.827048 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -15.507 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -214.992268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.992268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.027569 (E_RNA) where: Base-Base interactions energy: -119.949 where: short stacking energy: -65.363 Base-Backbone interact. energy: -0.533 local terms energy: -94.544713 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -2.953 Dist. restrs. and SS energy: 0.035 (S_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: 198 Temperature: 1.092857 Total energy: -189.048432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.048432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.048432 (E_RNA) where: Base-Base interactions energy: -93.745 where: short stacking energy: -59.089 Base-Backbone interact. energy: -0.421 local terms energy: -94.882196 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -9.934 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -162.954243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.954243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.954243 (E_RNA) where: Base-Base interactions energy: -78.936 where: short stacking energy: -50.914 Base-Backbone interact. energy: -0.608 local terms energy: -83.410845 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -5.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -152.333921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.333921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.371316 (E_RNA) where: Base-Base interactions energy: -70.584 where: short stacking energy: -45.323 Base-Backbone interact. energy: -0.268 local terms energy: -81.519605 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: 2.826 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -137.929702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.929702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.940262 (E_RNA) where: Base-Base interactions energy: -58.866 where: short stacking energy: -21.555 Base-Backbone interact. energy: 0.774 local terms energy: -79.848111 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: 4.337 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -102.713743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.713743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.781952 (E_RNA) where: Base-Base interactions energy: -24.584 where: short stacking energy: -25.824 Base-Backbone interact. energy: 1.195 local terms energy: -81.393326 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: 6.395 Dist. restrs. and SS energy: 2.068 (S_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: 199 Temperature: 0.900000 Total energy: -311.202399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.202399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.228021 (E_RNA) where: Base-Base interactions energy: -169.989 where: short stacking energy: -114.101 Base-Backbone interact. energy: -0.209 local terms energy: -141.029530 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -264.920919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.920919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.920919 (E_RNA) where: Base-Base interactions energy: -140.118 where: short stacking energy: -89.039 Base-Backbone interact. energy: -0.116 local terms energy: -124.686497 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -25.361 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: 5 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -238.972982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.972982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.988250 (E_RNA) where: Base-Base interactions energy: -129.714 where: short stacking energy: -76.399 Base-Backbone interact. energy: -0.139 local terms energy: -109.134887 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -19.783 Dist. restrs. and SS energy: 0.015 (S_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: 199 Temperature: 1.092857 Total energy: -195.500947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.500947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.513245 (E_RNA) where: Base-Base interactions energy: -96.440 where: short stacking energy: -53.315 Base-Backbone interact. energy: 1.640 local terms energy: -100.712896 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -8.854 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -183.830286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.830286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.830286 (E_RNA) where: Base-Base interactions energy: -81.133 where: short stacking energy: -55.027 Base-Backbone interact. energy: -0.586 local terms energy: -102.111315 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -16.510 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: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -173.537247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.537247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.540038 (E_RNA) where: Base-Base interactions energy: -89.169 where: short stacking energy: -49.770 Base-Backbone interact. energy: -0.120 local terms energy: -84.250495 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -9.058 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -143.269485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.269485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.320972 (E_RNA) where: Base-Base interactions energy: -57.280 where: short stacking energy: -28.203 Base-Backbone interact. energy: -0.369 local terms energy: -85.672102 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -3.557 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -108.218167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.218167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.022727 (E_RNA) where: Base-Base interactions energy: -38.805 where: short stacking energy: -27.305 Base-Backbone interact. energy: -0.603 local terms energy: -74.615102 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -3.609 tors. eta vs tors. theta energy: 1.505 Dist. restrs. and SS energy: 5.805 (S_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: 200 Temperature: 0.900000 Total energy: -325.137241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.137241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.159727 (E_RNA) where: Base-Base interactions energy: -180.089 where: short stacking energy: -119.784 Base-Backbone interact. energy: -0.106 local terms energy: -144.964578 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -259.047110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.047110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.143850 (E_RNA) where: Base-Base interactions energy: -136.039 where: short stacking energy: -84.472 Base-Backbone interact. energy: -0.102 local terms energy: -123.002681 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -234.605987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.605987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.605987 (E_RNA) where: Base-Base interactions energy: -127.087 where: short stacking energy: -79.923 Base-Backbone interact. energy: -0.439 local terms energy: -107.079891 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -208.992225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.992225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.992225 (E_RNA) where: Base-Base interactions energy: -105.224 where: short stacking energy: -60.620 Base-Backbone interact. energy: -1.181 local terms energy: -102.587579 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -17.183 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: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -207.325680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.325680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.483426 (E_RNA) where: Base-Base interactions energy: -101.767 where: short stacking energy: -63.301 Base-Backbone interact. energy: 2.275 local terms energy: -107.990999 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -13.785 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -155.887146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.887146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.132228 (E_RNA) where: Base-Base interactions energy: -66.204 where: short stacking energy: -56.795 Base-Backbone interact. energy: -0.008 local terms energy: -89.920102 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -5.561 Dist. restrs. and SS energy: 0.245 (S_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: 200 Temperature: 1.285714 Total energy: -165.950670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.950670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.975317 (E_RNA) where: Base-Base interactions energy: -71.886 where: short stacking energy: -51.462 Base-Backbone interact. energy: 0.263 local terms energy: -94.353014 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -12.038 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -103.123013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.123013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.066067 (E_RNA) where: Base-Base interactions energy: -36.003 where: short stacking energy: -28.375 Base-Backbone interact. energy: -0.621 local terms energy: -71.442621 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: 4.095 Dist. restrs. and SS energy: 4.943 (S_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: 201 Temperature: 0.900000 Total energy: -325.476082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.476082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.543856 (E_RNA) where: Base-Base interactions energy: -182.719 where: short stacking energy: -126.269 Base-Backbone interact. energy: -0.066 local terms energy: -142.758383 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.068 (S_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: 201 Temperature: 0.964286 Total energy: -238.865932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.865932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.969615 (E_RNA) where: Base-Base interactions energy: -134.759 where: short stacking energy: -85.147 Base-Backbone interact. energy: -0.193 local terms energy: -104.016922 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 0.104 (S_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: 201 Temperature: 1.028571 Total energy: -227.199610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.199610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.228391 (E_RNA) where: Base-Base interactions energy: -123.117 where: short stacking energy: -70.274 Base-Backbone interact. energy: -0.231 local terms energy: -103.880323 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 0.029 (S_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: 201 Temperature: 1.092857 Total energy: -205.771980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.771980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.778780 (E_RNA) where: Base-Base interactions energy: -109.210 where: short stacking energy: -61.194 Base-Backbone interact. energy: -0.365 local terms energy: -96.204047 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -193.798365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.798365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.798365 (E_RNA) where: Base-Base interactions energy: -85.352 where: short stacking energy: -59.496 Base-Backbone interact. energy: -0.216 local terms energy: -108.229429 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -17.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -170.556748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.556748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.575546 (E_RNA) where: Base-Base interactions energy: -84.822 where: short stacking energy: -59.240 Base-Backbone interact. energy: 0.985 local terms energy: -86.738961 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -5.980 Dist. restrs. and SS energy: 0.019 (S_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: 201 Temperature: 1.285714 Total energy: -142.706534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.706534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.725812 (E_RNA) where: Base-Base interactions energy: -61.940 where: short stacking energy: -38.260 Base-Backbone interact. energy: -0.991 local terms energy: -79.795576 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -3.754 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -95.864189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.864189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.374371 (E_RNA) where: Base-Base interactions energy: -31.583 where: short stacking energy: -23.581 Base-Backbone interact. energy: -0.515 local terms energy: -68.277302 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: 6.756 Dist. restrs. and SS energy: 4.510 (S_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: 202 Temperature: 0.900000 Total energy: -323.225962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.225962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.225962 (E_RNA) where: Base-Base interactions energy: -182.967 where: short stacking energy: -126.062 Base-Backbone interact. energy: 1.654 local terms energy: -141.913198 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -230.028662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.028662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.028662 (E_RNA) where: Base-Base interactions energy: -130.536 where: short stacking energy: -73.144 Base-Backbone interact. energy: -0.754 local terms energy: -98.738638 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -9.138 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -239.353050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.353050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.385513 (E_RNA) where: Base-Base interactions energy: -133.238 where: short stacking energy: -87.599 Base-Backbone interact. energy: -0.213 local terms energy: -105.934474 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 0.032 (S_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: 202 Temperature: 1.092857 Total energy: -223.485904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.485904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.562565 (E_RNA) where: Base-Base interactions energy: -111.032 where: short stacking energy: -85.446 Base-Backbone interact. energy: -0.139 local terms energy: -112.391071 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -185.752015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.752015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.802939 (E_RNA) where: Base-Base interactions energy: -87.152 where: short stacking energy: -59.558 Base-Backbone interact. energy: 0.108 local terms energy: -98.758990 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -10.607 Dist. restrs. and SS energy: 0.051 (S_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: 202 Temperature: 1.221429 Total energy: -167.938510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.938510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.939483 (E_RNA) where: Base-Base interactions energy: -88.762 where: short stacking energy: -57.370 Base-Backbone interact. energy: 1.777 local terms energy: -80.954037 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 0.001 (S_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: 202 Temperature: 1.285714 Total energy: -144.879988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.879988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.961023 (E_RNA) where: Base-Base interactions energy: -74.500 where: short stacking energy: -48.226 Base-Backbone interact. energy: 2.752 local terms energy: -73.212754 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -1.908 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -116.921657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.921657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.601097 (E_RNA) where: Base-Base interactions energy: -43.900 where: short stacking energy: -33.499 Base-Backbone interact. energy: -0.612 local terms energy: -76.088789 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: 3.679 (S_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: 203 Temperature: 0.900000 Total energy: -308.941921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.941921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.954920 (E_RNA) where: Base-Base interactions energy: -172.506 where: short stacking energy: -119.851 Base-Backbone interact. energy: -0.040 local terms energy: -136.408982 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 0.013 (S_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: 0.964286 Total energy: -224.775592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.775592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.865260 (E_RNA) where: Base-Base interactions energy: -125.812 where: short stacking energy: -73.097 Base-Backbone interact. energy: 0.461 local terms energy: -99.514327 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -8.994 Dist. restrs. and SS energy: 0.090 (S_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: 203 Temperature: 1.028571 Total energy: -223.700965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.700965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.936041 (E_RNA) where: Base-Base interactions energy: -110.059 where: short stacking energy: -72.008 Base-Backbone interact. energy: -0.100 local terms energy: -113.777059 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -13.043 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -227.574687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.574687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.591354 (E_RNA) where: Base-Base interactions energy: -109.356 where: short stacking energy: -74.435 Base-Backbone interact. energy: 0.606 local terms energy: -118.841451 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -187.188970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.188970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.188970 (E_RNA) where: Base-Base interactions energy: -89.284 where: short stacking energy: -59.179 Base-Backbone interact. energy: -0.350 local terms energy: -97.555042 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -6.812 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: 4 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -174.156691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.156691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.289524 (E_RNA) where: Base-Base interactions energy: -76.674 where: short stacking energy: -56.261 Base-Backbone interact. energy: -0.322 local terms energy: -97.293597 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -14.609 Dist. restrs. and SS energy: 0.133 (S_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: 203 Temperature: 1.285714 Total energy: -155.109683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.109683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.109683 (E_RNA) where: Base-Base interactions energy: -60.782 where: short stacking energy: -39.674 Base-Backbone interact. energy: -0.651 local terms energy: -93.676662 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: 0.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -116.756829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.756829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.756829 (E_RNA) where: Base-Base interactions energy: -44.406 where: short stacking energy: -18.652 Base-Backbone interact. energy: -0.246 local terms energy: -72.104183 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -13.200 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: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -319.509229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.509229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.565635 (E_RNA) where: Base-Base interactions energy: -188.925 where: short stacking energy: -125.236 Base-Backbone interact. energy: -0.241 local terms energy: -130.399822 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.056 (S_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: 204 Temperature: 0.964286 Total energy: -234.496253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.496253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.532482 (E_RNA) where: Base-Base interactions energy: -130.706 where: short stacking energy: -72.381 Base-Backbone interact. energy: -0.158 local terms energy: -103.668855 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -10.848 Dist. restrs. and SS energy: 0.036 (S_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: 204 Temperature: 1.028571 Total energy: -230.530619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.530619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.530619 (E_RNA) where: Base-Base interactions energy: -126.343 where: short stacking energy: -85.945 Base-Backbone interact. energy: -0.125 local terms energy: -104.063029 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -18.288 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -187.124940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.124940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.142047 (E_RNA) where: Base-Base interactions energy: -91.513 where: short stacking energy: -54.794 Base-Backbone interact. energy: -0.203 local terms energy: -95.426191 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -7.985 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -194.661918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.661918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.683142 (E_RNA) where: Base-Base interactions energy: -96.325 where: short stacking energy: -62.300 Base-Backbone interact. energy: -0.357 local terms energy: -98.000603 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -11.044 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -162.963944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.963944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.987977 (E_RNA) where: Base-Base interactions energy: -66.173 where: short stacking energy: -40.321 Base-Backbone interact. energy: -0.946 local terms energy: -95.868285 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -5.855 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -137.294542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.294542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.294542 (E_RNA) where: Base-Base interactions energy: -59.146 where: short stacking energy: -39.751 Base-Backbone interact. energy: 1.603 local terms energy: -79.752110 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -5.788 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: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -119.477115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.477115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.485903 (E_RNA) where: Base-Base interactions energy: -53.838 where: short stacking energy: -24.519 Base-Backbone interact. energy: -0.163 local terms energy: -65.484707 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: 6.575 Dist. restrs. and SS energy: 0.009 (S_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: 205 Temperature: 0.900000 Total energy: -321.318709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.318709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.318709 (E_RNA) where: Base-Base interactions energy: -185.737 where: short stacking energy: -121.789 Base-Backbone interact. energy: -0.277 local terms energy: -135.304969 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -32.705 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: 7 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -247.919608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.919608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.919608 (E_RNA) where: Base-Base interactions energy: -138.965 where: short stacking energy: -95.408 Base-Backbone interact. energy: -0.495 local terms energy: -108.459964 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -11.204 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: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -224.645554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.645554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.652477 (E_RNA) where: Base-Base interactions energy: -121.636 where: short stacking energy: -66.386 Base-Backbone interact. energy: -0.954 local terms energy: -102.062567 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -8.845 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -190.684403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.684403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.749957 (E_RNA) where: Base-Base interactions energy: -82.510 where: short stacking energy: -56.828 Base-Backbone interact. energy: -0.276 local terms energy: -107.964006 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -8.943 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -178.549268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.549268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.551481 (E_RNA) where: Base-Base interactions energy: -83.945 where: short stacking energy: -60.019 Base-Backbone interact. energy: -0.466 local terms energy: -94.140421 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -11.500 Dist. restrs. and SS energy: 0.002 (S_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: 205 Temperature: 1.221429 Total energy: -159.708606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.708606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.708606 (E_RNA) where: Base-Base interactions energy: -64.205 where: short stacking energy: -42.405 Base-Backbone interact. energy: -0.195 local terms energy: -95.308516 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -142.592250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.592250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.804156 (E_RNA) where: Base-Base interactions energy: -67.191 where: short stacking energy: -41.155 Base-Backbone interact. energy: -0.499 local terms energy: -75.114442 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -2.316 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -115.621236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.621236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.099806 (E_RNA) where: Base-Base interactions energy: -47.355 where: short stacking energy: -24.389 Base-Backbone interact. energy: -0.361 local terms energy: -68.384305 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: 5.975 Dist. restrs. and SS energy: 0.479 (S_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: 206 Temperature: 0.900000 Total energy: -311.219919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.219919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.248472 (E_RNA) where: Base-Base interactions energy: -182.869 where: short stacking energy: -118.978 Base-Backbone interact. energy: 0.150 local terms energy: -128.528995 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -275.555028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.555028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.555028 (E_RNA) where: Base-Base interactions energy: -148.486 where: short stacking energy: -101.924 Base-Backbone interact. energy: 3.323 local terms energy: -130.392654 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -231.661929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.661929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.019633 (E_RNA) where: Base-Base interactions energy: -117.068 where: short stacking energy: -67.186 Base-Backbone interact. energy: -1.224 local terms energy: -113.728365 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -13.793 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -174.439030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.439030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.489440 (E_RNA) where: Base-Base interactions energy: -91.459 where: short stacking energy: -64.579 Base-Backbone interact. energy: 1.609 local terms energy: -84.639077 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -183.463646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.463646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.523283 (E_RNA) where: Base-Base interactions energy: -85.873 where: short stacking energy: -58.611 Base-Backbone interact. energy: -0.550 local terms energy: -97.100898 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -3.284 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -152.376122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.376122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.392508 (E_RNA) where: Base-Base interactions energy: -68.808 where: short stacking energy: -45.174 Base-Backbone interact. energy: -0.568 local terms energy: -83.016234 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -5.129 Dist. restrs. and SS energy: 0.016 (S_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: 206 Temperature: 1.285714 Total energy: -153.728758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.728758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.783404 (E_RNA) where: Base-Base interactions energy: -68.736 where: short stacking energy: -41.826 Base-Backbone interact. energy: 2.329 local terms energy: -87.376864 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -3.773 Dist. restrs. and SS energy: 0.055 (S_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: 206 Temperature: 1.350000 Total energy: -148.597470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.597470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.913630 (E_RNA) where: Base-Base interactions energy: -65.367 where: short stacking energy: -48.187 Base-Backbone interact. energy: -1.108 local terms energy: -82.439216 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -0.662 Dist. restrs. and SS energy: 0.316 (S_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: 207 Temperature: 0.900000 Total energy: -316.637345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.637345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.642628 (E_RNA) where: Base-Base interactions energy: -180.369 where: short stacking energy: -120.666 Base-Backbone interact. energy: -0.055 local terms energy: -136.218540 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -266.454813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.454813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.605885 (E_RNA) where: Base-Base interactions energy: -140.241 where: short stacking energy: -91.779 Base-Backbone interact. energy: 1.073 local terms energy: -127.437685 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -226.548035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.548035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.574413 (E_RNA) where: Base-Base interactions energy: -126.659 where: short stacking energy: -70.229 Base-Backbone interact. energy: -0.277 local terms energy: -99.638668 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -9.977 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -205.131071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.131071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.182362 (E_RNA) where: Base-Base interactions energy: -115.987 where: short stacking energy: -67.324 Base-Backbone interact. energy: 1.835 local terms energy: -91.030483 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -12.252 Dist. restrs. and SS energy: 0.051 (S_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: 207 Temperature: 1.157143 Total energy: -175.157382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.157382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.157382 (E_RNA) where: Base-Base interactions energy: -102.040 where: short stacking energy: -59.343 Base-Backbone interact. energy: -0.399 local terms energy: -72.718079 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -4.612 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: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -163.469114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.469114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.591083 (E_RNA) where: Base-Base interactions energy: -67.452 where: short stacking energy: -37.169 Base-Backbone interact. energy: -0.281 local terms energy: -95.857788 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -4.775 Dist. restrs. and SS energy: 0.122 (S_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: 207 Temperature: 1.285714 Total energy: -150.540047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.540047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.562635 (E_RNA) where: Base-Base interactions energy: -70.244 where: short stacking energy: -43.600 Base-Backbone interact. energy: -0.271 local terms energy: -80.047756 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -3.770 Dist. restrs. and SS energy: 0.023 (S_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: 207 Temperature: 1.350000 Total energy: -163.365994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.365994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.397370 (E_RNA) where: Base-Base interactions energy: -69.026 where: short stacking energy: -46.089 Base-Backbone interact. energy: -0.244 local terms energy: -94.127716 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -12.476 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -317.299754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.299754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.299754 (E_RNA) where: Base-Base interactions energy: -184.332 where: short stacking energy: -120.060 Base-Backbone interact. energy: -0.299 local terms energy: -132.668721 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -30.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -254.831579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.831579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.831579 (E_RNA) where: Base-Base interactions energy: -133.626 where: short stacking energy: -86.323 Base-Backbone interact. energy: -0.323 local terms energy: -120.881922 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -20.488 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: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -237.137751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.137751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.137751 (E_RNA) where: Base-Base interactions energy: -118.412 where: short stacking energy: -74.752 Base-Backbone interact. energy: -0.104 local terms energy: -118.621409 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -14.918 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -216.597193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.597193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.623704 (E_RNA) where: Base-Base interactions energy: -116.432 where: short stacking energy: -71.276 Base-Backbone interact. energy: -0.048 local terms energy: -100.143688 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -12.603 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -161.252712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.252712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.256946 (E_RNA) where: Base-Base interactions energy: -60.168 where: short stacking energy: -39.434 Base-Backbone interact. energy: -0.338 local terms energy: -100.750626 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -8.724 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -157.142641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.142641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.199017 (E_RNA) where: Base-Base interactions energy: -63.824 where: short stacking energy: -37.896 Base-Backbone interact. energy: -1.152 local terms energy: -92.223237 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -4.442 Dist. restrs. and SS energy: 0.056 (S_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: 208 Temperature: 1.285714 Total energy: -131.590040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.590040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.639888 (E_RNA) where: Base-Base interactions energy: -45.856 where: short stacking energy: -22.562 Base-Backbone interact. energy: -0.749 local terms energy: -85.035035 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: 4.335 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -119.385722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.385722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.443609 (E_RNA) where: Base-Base interactions energy: -51.720 where: short stacking energy: -40.631 Base-Backbone interact. energy: -0.487 local terms energy: -73.236348 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: 6.084 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -292.730180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.730180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.743736 (E_RNA) where: Base-Base interactions energy: -162.886 where: short stacking energy: -97.085 Base-Backbone interact. energy: -0.451 local terms energy: -129.406284 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.964286 Total energy: -241.721399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.721399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.741098 (E_RNA) where: Base-Base interactions energy: -128.670 where: short stacking energy: -80.515 Base-Backbone interact. energy: -0.392 local terms energy: -112.678844 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -20.829 Dist. restrs. and SS energy: 0.020 (S_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: 209 Temperature: 1.028571 Total energy: -225.689042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.689042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.689042 (E_RNA) where: Base-Base interactions energy: -122.440 where: short stacking energy: -83.943 Base-Backbone interact. energy: -0.303 local terms energy: -102.946171 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -223.107471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.107471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.107471 (E_RNA) where: Base-Base interactions energy: -112.959 where: short stacking energy: -85.306 Base-Backbone interact. energy: -0.129 local terms energy: -110.019868 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -13.076 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: 2 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -166.715989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.715989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.728010 (E_RNA) where: Base-Base interactions energy: -75.097 where: short stacking energy: -50.140 Base-Backbone interact. energy: -0.154 local terms energy: -91.476905 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -5.568 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -177.470754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.470754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.613647 (E_RNA) where: Base-Base interactions energy: -78.585 where: short stacking energy: -51.860 Base-Backbone interact. energy: -0.133 local terms energy: -98.896350 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -8.788 Dist. restrs. and SS energy: 0.143 (S_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: 209 Temperature: 1.285714 Total energy: -153.203617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.203617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.203617 (E_RNA) where: Base-Base interactions energy: -60.856 where: short stacking energy: -32.963 Base-Backbone interact. energy: -0.575 local terms energy: -91.772741 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: 2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -111.504341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.504341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.623855 (E_RNA) where: Base-Base interactions energy: -52.426 where: short stacking energy: -40.484 Base-Backbone interact. energy: -0.558 local terms energy: -61.639360 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -6.297 tors. eta vs tors. theta energy: 2.377 Dist. restrs. and SS energy: 3.120 (S_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: 210 Temperature: 0.900000 Total energy: -307.791622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.791622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.803160 (E_RNA) where: Base-Base interactions energy: -168.241 where: short stacking energy: -108.325 Base-Backbone interact. energy: 0.596 local terms energy: -140.158509 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.012 (S_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: 0.964286 Total energy: -264.536650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.536650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.552022 (E_RNA) where: Base-Base interactions energy: -143.751 where: short stacking energy: -88.029 Base-Backbone interact. energy: -0.452 local terms energy: -120.348443 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -243.399944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.399944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.506894 (E_RNA) where: Base-Base interactions energy: -122.817 where: short stacking energy: -76.004 Base-Backbone interact. energy: -0.165 local terms energy: -120.524860 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -199.292711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.292711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.292711 (E_RNA) where: Base-Base interactions energy: -100.880 where: short stacking energy: -73.768 Base-Backbone interact. energy: -0.272 local terms energy: -98.141193 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -18.559 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: 6 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -170.837038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.837038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.837038 (E_RNA) where: Base-Base interactions energy: -85.589 where: short stacking energy: -61.265 Base-Backbone interact. energy: 0.343 local terms energy: -85.591145 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -8.477 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -146.762941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.762941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.763238 (E_RNA) where: Base-Base interactions energy: -63.368 where: short stacking energy: -38.171 Base-Backbone interact. energy: -0.812 local terms energy: -82.583786 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -12.325 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: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -116.445543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.445543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.544720 (E_RNA) where: Base-Base interactions energy: -36.508 where: short stacking energy: -36.160 Base-Backbone interact. energy: 0.106 local terms energy: -83.142640 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -2.720 Dist. restrs. and SS energy: 3.099 (S_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: 210 Temperature: 1.350000 Total energy: -149.213681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.213681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.213681 (E_RNA) where: Base-Base interactions energy: -76.099 where: short stacking energy: -52.564 Base-Backbone interact. energy: 0.810 local terms energy: -73.925124 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -306.731835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.731835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.731835 (E_RNA) where: Base-Base interactions energy: -168.216 where: short stacking energy: -107.533 Base-Backbone interact. energy: -0.095 local terms energy: -138.420899 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.964286 Total energy: -258.677737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.677737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.749893 (E_RNA) where: Base-Base interactions energy: -130.966 where: short stacking energy: -79.823 Base-Backbone interact. energy: 0.445 local terms energy: -128.228325 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -237.889870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.889870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.990715 (E_RNA) where: Base-Base interactions energy: -126.295 where: short stacking energy: -61.290 Base-Backbone interact. energy: 0.032 local terms energy: -111.728177 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -212.703170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.703170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.747958 (E_RNA) where: Base-Base interactions energy: -99.707 where: short stacking energy: -75.659 Base-Backbone interact. energy: -0.060 local terms energy: -112.980781 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -12.390 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -190.810800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.810800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.810800 (E_RNA) where: Base-Base interactions energy: -103.943 where: short stacking energy: -60.303 Base-Backbone interact. energy: 0.655 local terms energy: -87.522931 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -13.818 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: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.221429 Total energy: -136.692586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.692586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.137212 (E_RNA) where: Base-Base interactions energy: -70.135 where: short stacking energy: -53.155 Base-Backbone interact. energy: -0.334 local terms energy: -66.668621 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -156.817731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.817731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.126224 (E_RNA) where: Base-Base interactions energy: -52.499 where: short stacking energy: -37.609 Base-Backbone interact. energy: 0.025 local terms energy: -104.652237 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -8.469 Dist. restrs. and SS energy: 0.308 (S_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: 211 Temperature: 1.350000 Total energy: -144.829969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.829969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.057342 (E_RNA) where: Base-Base interactions energy: -61.517 where: short stacking energy: -34.889 Base-Backbone interact. energy: -0.764 local terms energy: -82.776049 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: 0.227 (S_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: 212 Temperature: 0.900000 Total energy: -300.388075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.388075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.388075 (E_RNA) where: Base-Base interactions energy: -161.486 where: short stacking energy: -105.972 Base-Backbone interact. energy: -0.115 local terms energy: -138.787141 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -250.733793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.733793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.733793 (E_RNA) where: Base-Base interactions energy: -128.078 where: short stacking energy: -82.547 Base-Backbone interact. energy: -1.187 local terms energy: -121.469057 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -249.293853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.293853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.348526 (E_RNA) where: Base-Base interactions energy: -142.161 where: short stacking energy: -83.530 Base-Backbone interact. energy: -0.435 local terms energy: -106.753183 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -203.379179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.379179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.379179 (E_RNA) where: Base-Base interactions energy: -93.083 where: short stacking energy: -65.536 Base-Backbone interact. energy: -0.187 local terms energy: -110.108747 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -9.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -178.566690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.566690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.659920 (E_RNA) where: Base-Base interactions energy: -80.825 where: short stacking energy: -58.395 Base-Backbone interact. energy: -0.271 local terms energy: -97.564089 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -176.792269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.792269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.792269 (E_RNA) where: Base-Base interactions energy: -93.275 where: short stacking energy: -49.083 Base-Backbone interact. energy: 0.710 local terms energy: -84.227352 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -11.135 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: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -146.420373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.420373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.451995 (E_RNA) where: Base-Base interactions energy: -61.448 where: short stacking energy: -37.202 Base-Backbone interact. energy: 1.939 local terms energy: -86.943252 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -3.028 Dist. restrs. and SS energy: 0.032 (S_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: 212 Temperature: 1.350000 Total energy: -143.508349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.508349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.508349 (E_RNA) where: Base-Base interactions energy: -71.730 where: short stacking energy: -40.935 Base-Backbone interact. energy: -0.527 local terms energy: -71.250858 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: 1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -306.065577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.065577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.065577 (E_RNA) where: Base-Base interactions energy: -169.683 where: short stacking energy: -104.258 Base-Backbone interact. energy: 1.205 local terms energy: -137.587865 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -252.419213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.419213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.454309 (E_RNA) where: Base-Base interactions energy: -134.961 where: short stacking energy: -88.332 Base-Backbone interact. energy: -0.995 local terms energy: -116.497642 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.035 (S_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: 213 Temperature: 1.028571 Total energy: -251.466026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.466026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.466026 (E_RNA) where: Base-Base interactions energy: -125.583 where: short stacking energy: -81.927 Base-Backbone interact. energy: -0.097 local terms energy: -125.785960 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -22.670 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: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -201.974782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.974782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.081484 (E_RNA) where: Base-Base interactions energy: -94.405 where: short stacking energy: -71.040 Base-Backbone interact. energy: -0.182 local terms energy: -107.494588 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -18.243 Dist. restrs. and SS energy: 0.107 (S_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: 213 Temperature: 1.157143 Total energy: -172.100700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.100700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.100700 (E_RNA) where: Base-Base interactions energy: -76.617 where: short stacking energy: -48.418 Base-Backbone interact. energy: -0.312 local terms energy: -95.171900 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -4.878 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: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -200.690242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.690242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.968634 (E_RNA) where: Base-Base interactions energy: -96.459 where: short stacking energy: -61.514 Base-Backbone interact. energy: 0.623 local terms energy: -105.132889 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -16.087 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -153.501264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.501264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.521147 (E_RNA) where: Base-Base interactions energy: -72.586 where: short stacking energy: -51.401 Base-Backbone interact. energy: 0.334 local terms energy: -81.269657 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -3.318 Dist. restrs. and SS energy: 0.020 (S_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: 213 Temperature: 1.350000 Total energy: -148.639256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.639256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.661559 (E_RNA) where: Base-Base interactions energy: -62.496 where: short stacking energy: -42.640 Base-Backbone interact. energy: 0.816 local terms energy: -86.981601 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -7.957 Dist. restrs. and SS energy: 0.022 (S_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: 214 Temperature: 0.900000 Total energy: -301.291936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.291936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.291936 (E_RNA) where: Base-Base interactions energy: -168.420 where: short stacking energy: -101.169 Base-Backbone interact. energy: -0.144 local terms energy: -132.728394 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -26.882 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: 5 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -246.205695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.205695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.248634 (E_RNA) where: Base-Base interactions energy: -127.074 where: short stacking energy: -80.815 Base-Backbone interact. energy: -0.290 local terms energy: -118.884483 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 0.043 (S_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: 214 Temperature: 1.028571 Total energy: -231.220974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.220974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.220974 (E_RNA) where: Base-Base interactions energy: -130.708 where: short stacking energy: -82.116 Base-Backbone interact. energy: -0.247 local terms energy: -100.265231 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -18.011 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: 8 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -207.815889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.815889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.815889 (E_RNA) where: Base-Base interactions energy: -104.483 where: short stacking energy: -75.286 Base-Backbone interact. energy: -0.159 local terms energy: -103.174204 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -15.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -179.394874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.394874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.416136 (E_RNA) where: Base-Base interactions energy: -84.001 where: short stacking energy: -54.697 Base-Backbone interact. energy: -0.378 local terms energy: -95.037554 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -4.185 Dist. restrs. and SS energy: 0.021 (S_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: 214 Temperature: 1.221429 Total energy: -170.899218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.899218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.948838 (E_RNA) where: Base-Base interactions energy: -76.536 where: short stacking energy: -51.284 Base-Backbone interact. energy: -0.145 local terms energy: -94.267161 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -10.308 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -143.965897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.965897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.965897 (E_RNA) where: Base-Base interactions energy: -70.504 where: short stacking energy: -43.741 Base-Backbone interact. energy: -0.219 local terms energy: -73.242645 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -6.984 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: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -135.185798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.185798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.185798 (E_RNA) where: Base-Base interactions energy: -46.472 where: short stacking energy: -26.065 Base-Backbone interact. energy: -0.141 local terms energy: -88.572683 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -0.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -317.122646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.122646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.122646 (E_RNA) where: Base-Base interactions energy: -180.552 where: short stacking energy: -124.015 Base-Backbone interact. energy: -0.178 local terms energy: -136.392428 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -256.077119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.077119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.077119 (E_RNA) where: Base-Base interactions energy: -137.580 where: short stacking energy: -82.791 Base-Backbone interact. energy: 1.075 local terms energy: -119.572460 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -20.649 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -218.145319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.145319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.162414 (E_RNA) where: Base-Base interactions energy: -112.204 where: short stacking energy: -73.768 Base-Backbone interact. energy: -0.406 local terms energy: -105.552201 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -184.849858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.849858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.944345 (E_RNA) where: Base-Base interactions energy: -87.226 where: short stacking energy: -54.325 Base-Backbone interact. energy: 1.639 local terms energy: -99.357110 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -9.341 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -196.838061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.838061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.838805 (E_RNA) where: Base-Base interactions energy: -91.992 where: short stacking energy: -63.390 Base-Backbone interact. energy: 1.197 local terms energy: -106.043107 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -11.301 Dist. restrs. and SS energy: 0.001 (S_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: 215 Temperature: 1.221429 Total energy: -177.127177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.127177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.332760 (E_RNA) where: Base-Base interactions energy: -81.351 where: short stacking energy: -55.019 Base-Backbone interact. energy: 0.279 local terms energy: -96.260944 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 0.206 (S_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: 215 Temperature: 1.285714 Total energy: -163.947608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.947608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.016628 (E_RNA) where: Base-Base interactions energy: -78.310 where: short stacking energy: -52.744 Base-Backbone interact. energy: 1.586 local terms energy: -87.292741 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -2.794 Dist. restrs. and SS energy: 0.069 (S_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: 215 Temperature: 1.350000 Total energy: -120.790957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.790957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.030504 (E_RNA) where: Base-Base interactions energy: -41.363 where: short stacking energy: -33.914 Base-Backbone interact. energy: 0.014 local terms energy: -82.681531 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -2.612 Dist. restrs. and SS energy: 3.240 (S_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: 216 Temperature: 0.900000 Total energy: -305.293189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.293189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.305171 (E_RNA) where: Base-Base interactions energy: -169.259 where: short stacking energy: -111.484 Base-Backbone interact. energy: -0.061 local terms energy: -135.984805 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -264.565273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.565273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.592805 (E_RNA) where: Base-Base interactions energy: -142.468 where: short stacking energy: -85.059 Base-Backbone interact. energy: -0.317 local terms energy: -121.807807 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -15.561 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -234.904800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.904800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.961920 (E_RNA) where: Base-Base interactions energy: -123.235 where: short stacking energy: -79.377 Base-Backbone interact. energy: -0.028 local terms energy: -111.699588 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -183.297147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.297147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.312147 (E_RNA) where: Base-Base interactions energy: -90.097 where: short stacking energy: -57.540 Base-Backbone interact. energy: -0.405 local terms energy: -92.809955 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -10.989 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -168.826665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.826665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.826665 (E_RNA) where: Base-Base interactions energy: -85.877 where: short stacking energy: -59.564 Base-Backbone interact. energy: -0.017 local terms energy: -82.932198 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -10.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -182.537940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.537940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.537940 (E_RNA) where: Base-Base interactions energy: -87.430 where: short stacking energy: -57.681 Base-Backbone interact. energy: -0.429 local terms energy: -94.678210 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -3.359 tors. eta vs tors. theta energy: -14.144 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: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -112.091033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.091033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.033816 (E_RNA) where: Base-Base interactions energy: -41.370 where: short stacking energy: -41.370 Base-Backbone interact. energy: -0.510 local terms energy: -75.154076 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -130.368467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.368467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.436683 (E_RNA) where: Base-Base interactions energy: -60.942 where: short stacking energy: -40.931 Base-Backbone interact. energy: 0.024 local terms energy: -69.519415 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -7.451 Dist. restrs. and SS energy: 0.068 (S_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: 217 Temperature: 0.900000 Total energy: -312.923498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.923498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.951293 (E_RNA) where: Base-Base interactions energy: -164.659 where: short stacking energy: -106.259 Base-Backbone interact. energy: -0.273 local terms energy: -148.019660 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 0.028 (S_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: 0.964286 Total energy: -266.890813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.890813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.890813 (E_RNA) where: Base-Base interactions energy: -145.901 where: short stacking energy: -87.109 Base-Backbone interact. energy: -0.240 local terms energy: -120.749838 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -23.705 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: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -220.722929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.722929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.722929 (E_RNA) where: Base-Base interactions energy: -113.213 where: short stacking energy: -72.350 Base-Backbone interact. energy: -1.053 local terms energy: -106.457072 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -17.297 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: 8 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -188.236838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.236838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.239252 (E_RNA) where: Base-Base interactions energy: -84.567 where: short stacking energy: -57.357 Base-Backbone interact. energy: -0.468 local terms energy: -103.204258 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -176.386201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.386201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.647250 (E_RNA) where: Base-Base interactions energy: -79.175 where: short stacking energy: -58.034 Base-Backbone interact. energy: -0.226 local terms energy: -97.246655 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -15.792 Dist. restrs. and SS energy: 0.261 (S_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: 217 Temperature: 1.221429 Total energy: -171.975634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.975634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.041168 (E_RNA) where: Base-Base interactions energy: -74.918 where: short stacking energy: -52.813 Base-Backbone interact. energy: -0.159 local terms energy: -96.963670 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -2.622 Dist. restrs. and SS energy: 0.066 (S_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: 217 Temperature: 1.285714 Total energy: -117.038401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.038401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.517872 (E_RNA) where: Base-Base interactions energy: -43.559 where: short stacking energy: -34.752 Base-Backbone interact. energy: -0.669 local terms energy: -75.289205 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: 4.001 Dist. restrs. and SS energy: 2.479 (S_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: 217 Temperature: 1.350000 Total energy: -135.015986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.015986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.120197 (E_RNA) where: Base-Base interactions energy: -62.154 where: short stacking energy: -41.239 Base-Backbone interact. energy: 1.291 local terms energy: -74.256999 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: 0.938 Dist. restrs. and SS energy: 0.104 (S_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: 218 Temperature: 0.900000 Total energy: -314.475625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.475625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.575974 (E_RNA) where: Base-Base interactions energy: -179.595 where: short stacking energy: -117.814 Base-Backbone interact. energy: -0.197 local terms energy: -134.784268 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 0.100 (S_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: 218 Temperature: 0.964286 Total energy: -245.014744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.014744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.035906 (E_RNA) where: Base-Base interactions energy: -137.306 where: short stacking energy: -75.803 Base-Backbone interact. energy: 0.890 local terms energy: -108.619763 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -15.981 Dist. restrs. and SS energy: 0.021 (S_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: 218 Temperature: 1.028571 Total energy: -237.013022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.013022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.075079 (E_RNA) where: Base-Base interactions energy: -127.353 where: short stacking energy: -67.073 Base-Backbone interact. energy: 0.190 local terms energy: -109.911919 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -15.168 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -188.828869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.828869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.885032 (E_RNA) where: Base-Base interactions energy: -92.825 where: short stacking energy: -66.451 Base-Backbone interact. energy: 1.128 local terms energy: -97.187729 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -8.853 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -187.844336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.844336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.997789 (E_RNA) where: Base-Base interactions energy: -85.896 where: short stacking energy: -58.098 Base-Backbone interact. energy: -0.977 local terms energy: -101.125093 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -10.988 Dist. restrs. and SS energy: 0.153 (S_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: 218 Temperature: 1.221429 Total energy: -169.373200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.373200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.373200 (E_RNA) where: Base-Base interactions energy: -89.348 where: short stacking energy: -58.548 Base-Backbone interact. energy: 1.532 local terms energy: -81.557419 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -141.825290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.825290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.890681 (E_RNA) where: Base-Base interactions energy: -66.490 where: short stacking energy: -40.545 Base-Backbone interact. energy: 0.532 local terms energy: -75.932810 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -1.679 Dist. restrs. and SS energy: 0.065 (S_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: 218 Temperature: 1.350000 Total energy: -100.321619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.321619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.174563 (E_RNA) where: Base-Base interactions energy: -28.954 where: short stacking energy: -17.397 Base-Backbone interact. energy: -0.234 local terms energy: -72.986840 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: 5.467 Dist. restrs. and SS energy: 1.853 (S_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: 219 Temperature: 0.900000 Total energy: -315.945064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.945064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.945064 (E_RNA) where: Base-Base interactions energy: -178.186 where: short stacking energy: -115.861 Base-Backbone interact. energy: -0.834 local terms energy: -136.924861 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -238.377075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.377075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.457728 (E_RNA) where: Base-Base interactions energy: -125.012 where: short stacking energy: -82.698 Base-Backbone interact. energy: -0.613 local terms energy: -112.832894 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 0.081 (S_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: 219 Temperature: 1.028571 Total energy: -233.576860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.576860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.576860 (E_RNA) where: Base-Base interactions energy: -130.905 where: short stacking energy: -79.922 Base-Backbone interact. energy: 3.103 local terms energy: -105.775409 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -13.052 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -203.445992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.445992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.445992 (E_RNA) where: Base-Base interactions energy: -112.116 where: short stacking energy: -61.081 Base-Backbone interact. energy: -0.290 local terms energy: -91.039394 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -11.229 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -190.119130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.119130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.269853 (E_RNA) where: Base-Base interactions energy: -96.714 where: short stacking energy: -64.608 Base-Backbone interact. energy: -0.215 local terms energy: -93.341381 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -10.933 Dist. restrs. and SS energy: 0.151 (S_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: 219 Temperature: 1.221429 Total energy: -182.265210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.265210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.275591 (E_RNA) where: Base-Base interactions energy: -78.504 where: short stacking energy: -47.944 Base-Backbone interact. energy: -1.178 local terms energy: -102.592959 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -12.011 Dist. restrs. and SS energy: 0.010 (S_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: 219 Temperature: 1.285714 Total energy: -137.495249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.495249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.527923 (E_RNA) where: Base-Base interactions energy: -57.391 where: short stacking energy: -30.286 Base-Backbone interact. energy: -0.696 local terms energy: -79.441626 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: 7.197 Dist. restrs. and SS energy: 0.033 (S_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: 219 Temperature: 1.350000 Total energy: -107.296992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.296992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.602889 (E_RNA) where: Base-Base interactions energy: -38.823 where: short stacking energy: -34.578 Base-Backbone interact. energy: 0.781 local terms energy: -74.560686 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -0.478 Dist. restrs. and SS energy: 5.306 (S_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: 220 Temperature: 0.900000 Total energy: -315.779177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.779177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.852504 (E_RNA) where: Base-Base interactions energy: -185.284 where: short stacking energy: -122.918 Base-Backbone interact. energy: -0.078 local terms energy: -130.490535 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -261.251513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.251513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.251513 (E_RNA) where: Base-Base interactions energy: -144.284 where: short stacking energy: -90.486 Base-Backbone interact. energy: -0.548 local terms energy: -116.419918 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -238.017423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.017423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.042544 (E_RNA) where: Base-Base interactions energy: -122.755 where: short stacking energy: -76.092 Base-Backbone interact. energy: -0.457 local terms energy: -114.830749 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -11.342 Dist. restrs. and SS energy: 0.025 (S_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: 220 Temperature: 1.092857 Total energy: -190.254515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.254515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.350861 (E_RNA) where: Base-Base interactions energy: -93.729 where: short stacking energy: -37.727 Base-Backbone interact. energy: -0.394 local terms energy: -96.228201 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -4.208 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -163.628321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.628321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.628321 (E_RNA) where: Base-Base interactions energy: -85.108 where: short stacking energy: -58.447 Base-Backbone interact. energy: -0.128 local terms energy: -78.392636 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -8.990 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: 2 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -147.646938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.646938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.662486 (E_RNA) where: Base-Base interactions energy: -74.829 where: short stacking energy: -32.929 Base-Backbone interact. energy: -0.748 local terms energy: -72.085982 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -4.768 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -128.931489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.931489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.959903 (E_RNA) where: Base-Base interactions energy: -68.101 where: short stacking energy: -44.444 Base-Backbone interact. energy: -0.509 local terms energy: -60.350009 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -2.127 tors. eta vs tors. theta energy: 4.450 Dist. restrs. and SS energy: 0.028 (S_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: 220 Temperature: 1.350000 Total energy: -89.494835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.494835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.504535 (E_RNA) where: Base-Base interactions energy: -28.740 where: short stacking energy: -21.755 Base-Backbone interact. energy: 3.411 local terms energy: -67.175757 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: 14.821 Dist. restrs. and SS energy: 3.010 (S_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: 221 Temperature: 0.900000 Total energy: -317.278822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.278822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.278822 (E_RNA) where: Base-Base interactions energy: -180.780 where: short stacking energy: -117.448 Base-Backbone interact. energy: -0.112 local terms energy: -136.386757 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -34.134 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: 7 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -251.565995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.565995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.590277 (E_RNA) where: Base-Base interactions energy: -129.146 where: short stacking energy: -93.343 Base-Backbone interact. energy: -0.698 local terms energy: -121.746254 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 0.024 (S_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: 1.028571 Total energy: -229.650784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.650784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.650784 (E_RNA) where: Base-Base interactions energy: -127.601 where: short stacking energy: -67.440 Base-Backbone interact. energy: -0.407 local terms energy: -101.642455 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -11.876 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -179.082154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.082154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.111597 (E_RNA) where: Base-Base interactions energy: -79.579 where: short stacking energy: -48.566 Base-Backbone interact. energy: 1.225 local terms energy: -100.758199 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -5.376 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -164.201085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.201085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.201085 (E_RNA) where: Base-Base interactions energy: -80.358 where: short stacking energy: -56.921 Base-Backbone interact. energy: -0.287 local terms energy: -83.556461 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -18.216 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: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -148.394179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.394179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.394179 (E_RNA) where: Base-Base interactions energy: -65.132 where: short stacking energy: -39.897 Base-Backbone interact. energy: 1.678 local terms energy: -84.940143 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -6.661 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: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -105.344141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.344141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.227714 (E_RNA) where: Base-Base interactions energy: -22.337 where: short stacking energy: -18.540 Base-Backbone interact. energy: -0.467 local terms energy: -84.422802 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -4.859 tors. eta vs tors. theta energy: 2.815 Dist. restrs. and SS energy: 1.884 (S_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: 221 Temperature: 1.350000 Total energy: -83.314284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.314284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.966691 (E_RNA) where: Base-Base interactions energy: -26.683 where: short stacking energy: -26.683 Base-Backbone interact. energy: -0.447 local terms energy: -62.836601 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: 9.961 Dist. restrs. and SS energy: 6.652 (S_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: 222 Temperature: 0.900000 Total energy: -333.032661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.032661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.066298 (E_RNA) where: Base-Base interactions energy: -190.709 where: short stacking energy: -128.114 Base-Backbone interact. energy: -0.076 local terms energy: -142.281041 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -249.125370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.125370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.125370 (E_RNA) where: Base-Base interactions energy: -138.481 where: short stacking energy: -95.852 Base-Backbone interact. energy: -0.236 local terms energy: -110.408469 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -238.711974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.711974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.732443 (E_RNA) where: Base-Base interactions energy: -128.726 where: short stacking energy: -68.908 Base-Backbone interact. energy: -0.458 local terms energy: -109.548554 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -14.164 Dist. restrs. and SS energy: 0.020 (S_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: 222 Temperature: 1.092857 Total energy: -197.419701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.419701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.419701 (E_RNA) where: Base-Base interactions energy: -89.020 where: short stacking energy: -62.081 Base-Backbone interact. energy: -0.115 local terms energy: -108.285221 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -15.144 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -179.081025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.081025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.135224 (E_RNA) where: Base-Base interactions energy: -70.702 where: short stacking energy: -46.910 Base-Backbone interact. energy: -0.264 local terms energy: -108.169340 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -13.138 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -170.883510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.883510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.128796 (E_RNA) where: Base-Base interactions energy: -85.210 where: short stacking energy: -58.738 Base-Backbone interact. energy: -0.415 local terms energy: -85.504006 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -3.703 Dist. restrs. and SS energy: 0.245 (S_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: 222 Temperature: 1.285714 Total energy: -115.192767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.192767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.352775 (E_RNA) where: Base-Base interactions energy: -42.461 where: short stacking energy: -32.646 Base-Backbone interact. energy: 6.693 local terms energy: -81.584627 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: 0.207 Dist. restrs. and SS energy: 2.160 (S_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: 222 Temperature: 1.350000 Total energy: -106.870578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.870578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.893431 (E_RNA) where: Base-Base interactions energy: -39.813 where: short stacking energy: -24.058 Base-Backbone interact. energy: 0.318 local terms energy: -67.398666 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: 3.223 Dist. restrs. and SS energy: 0.023 (S_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: 223 Temperature: 0.900000 Total energy: -310.901361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.901361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.952263 (E_RNA) where: Base-Base interactions energy: -169.628 where: short stacking energy: -115.023 Base-Backbone interact. energy: -0.098 local terms energy: -141.226478 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 0.051 (S_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: 223 Temperature: 0.964286 Total energy: -251.264709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.264709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.264709 (E_RNA) where: Base-Base interactions energy: -132.062 where: short stacking energy: -76.306 Base-Backbone interact. energy: 1.764 local terms energy: -120.966538 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -18.303 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: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -272.459303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.459303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.459303 (E_RNA) where: Base-Base interactions energy: -149.113 where: short stacking energy: -92.406 Base-Backbone interact. energy: -0.303 local terms energy: -123.043508 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -20.506 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -201.555532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.555532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.607296 (E_RNA) where: Base-Base interactions energy: -95.618 where: short stacking energy: -71.633 Base-Backbone interact. energy: -0.006 local terms energy: -105.983728 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -11.914 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -195.141848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.141848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.155551 (E_RNA) where: Base-Base interactions energy: -84.808 where: short stacking energy: -51.430 Base-Backbone interact. energy: 0.262 local terms energy: -110.609778 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -10.131 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -161.190608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.190608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.190608 (E_RNA) where: Base-Base interactions energy: -72.699 where: short stacking energy: -47.486 Base-Backbone interact. energy: 0.741 local terms energy: -89.232359 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -17.560 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: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.285714 Total energy: -106.886077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.886077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.459950 (E_RNA) where: Base-Base interactions energy: -41.410 where: short stacking energy: -32.944 Base-Backbone interact. energy: 2.115 local terms energy: -75.165420 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: 6.366 Dist. restrs. and SS energy: 7.574 (S_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: 223 Temperature: 1.350000 Total energy: -121.077580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.077580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.963326 (E_RNA) where: Base-Base interactions energy: -43.030 where: short stacking energy: -36.034 Base-Backbone interact. energy: -1.056 local terms energy: -77.877880 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -3.992 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.886 (S_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: 224 Temperature: 0.900000 Total energy: -322.505880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.505880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.505880 (E_RNA) where: Base-Base interactions energy: -179.608 where: short stacking energy: -117.053 Base-Backbone interact. energy: -1.186 local terms energy: -141.712239 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -265.226615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.226615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.232751 (E_RNA) where: Base-Base interactions energy: -145.252 where: short stacking energy: -92.340 Base-Backbone interact. energy: 0.807 local terms energy: -120.787624 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.006 (S_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: 224 Temperature: 1.028571 Total energy: -252.506131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.506131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.534620 (E_RNA) where: Base-Base interactions energy: -136.096 where: short stacking energy: -88.926 Base-Backbone interact. energy: -0.168 local terms energy: -116.269848 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 0.028 (S_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: 224 Temperature: 1.092857 Total energy: -185.276713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.276713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.286251 (E_RNA) where: Base-Base interactions energy: -86.479 where: short stacking energy: -59.120 Base-Backbone interact. energy: -1.436 local terms energy: -97.370984 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -8.183 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -162.639418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.639418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.639418 (E_RNA) where: Base-Base interactions energy: -75.473 where: short stacking energy: -45.184 Base-Backbone interact. energy: -0.342 local terms energy: -86.823948 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -5.179 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: 8 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -170.041588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.041588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.149335 (E_RNA) where: Base-Base interactions energy: -73.666 where: short stacking energy: -52.425 Base-Backbone interact. energy: -0.142 local terms energy: -96.341685 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.108 (S_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: 224 Temperature: 1.285714 Total energy: -151.083222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.083222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.175286 (E_RNA) where: Base-Base interactions energy: -68.299 where: short stacking energy: -42.104 Base-Backbone interact. energy: -0.491 local terms energy: -82.385887 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -1.599 Dist. restrs. and SS energy: 0.092 (S_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: 224 Temperature: 1.350000 Total energy: -138.859152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.859152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.981116 (E_RNA) where: Base-Base interactions energy: -54.901 where: short stacking energy: -49.165 Base-Backbone interact. energy: -0.342 local terms energy: -86.738282 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 3.122 (S_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: 225 Temperature: 0.900000 Total energy: -309.642757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.642757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.642757 (E_RNA) where: Base-Base interactions energy: -177.284 where: short stacking energy: -110.128 Base-Backbone interact. energy: -0.439 local terms energy: -131.919849 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -33.287 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: 7 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -253.519884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.519884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.566381 (E_RNA) where: Base-Base interactions energy: -138.586 where: short stacking energy: -91.197 Base-Backbone interact. energy: -0.068 local terms energy: -114.912708 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -258.870673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.870673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.925391 (E_RNA) where: Base-Base interactions energy: -137.515 where: short stacking energy: -93.451 Base-Backbone interact. energy: -0.065 local terms energy: -121.345807 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -207.932474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.932474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.932474 (E_RNA) where: Base-Base interactions energy: -109.669 where: short stacking energy: -65.591 Base-Backbone interact. energy: -0.288 local terms energy: -97.975750 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -17.320 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: 2 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -129.273379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.273379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.699604 (E_RNA) where: Base-Base interactions energy: -53.682 where: short stacking energy: -35.426 Base-Backbone interact. energy: -0.683 local terms energy: -77.334661 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: 5.948 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -169.976909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.976909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.163477 (E_RNA) where: Base-Base interactions energy: -88.217 where: short stacking energy: -62.561 Base-Backbone interact. energy: -0.342 local terms energy: -81.604502 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -8.916 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -9.223 Dist. restrs. and SS energy: 0.187 (S_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: 225 Temperature: 1.285714 Total energy: -128.467723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.467723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.527740 (E_RNA) where: Base-Base interactions energy: -59.060 where: short stacking energy: -40.769 Base-Backbone interact. energy: 0.377 local terms energy: -69.844623 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: 1.340 Dist. restrs. and SS energy: 0.060 (S_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: 225 Temperature: 1.350000 Total energy: -117.913927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.913927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.541309 (E_RNA) where: Base-Base interactions energy: -47.271 where: short stacking energy: -36.711 Base-Backbone interact. energy: -0.437 local terms energy: -74.833873 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: 3.563 Dist. restrs. and SS energy: 4.627 (S_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: 226 Temperature: 0.900000 Total energy: -323.112531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.112531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.112531 (E_RNA) where: Base-Base interactions energy: -190.884 where: short stacking energy: -123.703 Base-Backbone interact. energy: -0.086 local terms energy: -132.142821 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -37.790 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: 7 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -255.163135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.163135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.163135 (E_RNA) where: Base-Base interactions energy: -139.441 where: short stacking energy: -97.937 Base-Backbone interact. energy: -0.217 local terms energy: -115.504879 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -16.334 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: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -250.770366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.770366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.770366 (E_RNA) where: Base-Base interactions energy: -129.127 where: short stacking energy: -77.771 Base-Backbone interact. energy: -0.230 local terms energy: -121.414123 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -20.304 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: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -192.970230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.970230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.012659 (E_RNA) where: Base-Base interactions energy: -90.120 where: short stacking energy: -61.047 Base-Backbone interact. energy: 0.175 local terms energy: -103.067413 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -169.216578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.216578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.275035 (E_RNA) where: Base-Base interactions energy: -75.439 where: short stacking energy: -51.799 Base-Backbone interact. energy: -0.557 local terms energy: -93.278769 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -0.859 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -122.123959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.123959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.851737 (E_RNA) where: Base-Base interactions energy: -48.683 where: short stacking energy: -45.322 Base-Backbone interact. energy: -1.226 local terms energy: -74.943312 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: 1.670 Dist. restrs. and SS energy: 2.728 (S_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: 226 Temperature: 1.285714 Total energy: -129.546614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.546614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.433451 (E_RNA) where: Base-Base interactions energy: -54.504 where: short stacking energy: -42.947 Base-Backbone interact. energy: -0.335 local terms energy: -78.594004 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -0.442 Dist. restrs. and SS energy: 3.887 (S_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: 226 Temperature: 1.350000 Total energy: -144.329289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.329289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.609202 (E_RNA) where: Base-Base interactions energy: -55.876 where: short stacking energy: -36.995 Base-Backbone interact. energy: -0.457 local terms energy: -88.276295 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -4.805 Dist. restrs. and SS energy: 0.280 (S_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: 227 Temperature: 0.900000 Total energy: -319.641358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.641358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.714427 (E_RNA) where: Base-Base interactions energy: -176.589 where: short stacking energy: -106.858 Base-Backbone interact. energy: -0.136 local terms energy: -142.989416 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -32.916 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -254.805552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.805552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.805552 (E_RNA) where: Base-Base interactions energy: -149.646 where: short stacking energy: -99.004 Base-Backbone interact. energy: -0.230 local terms energy: -104.929290 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -12.472 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: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -235.332093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.332093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.392660 (E_RNA) where: Base-Base interactions energy: -125.497 where: short stacking energy: -81.982 Base-Backbone interact. energy: -0.261 local terms energy: -109.634358 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -210.187224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.187224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.187224 (E_RNA) where: Base-Base interactions energy: -112.400 where: short stacking energy: -82.733 Base-Backbone interact. energy: -0.298 local terms energy: -97.489060 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -16.100 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -165.024402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.024402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.037825 (E_RNA) where: Base-Base interactions energy: -81.015 where: short stacking energy: -45.999 Base-Backbone interact. energy: -0.414 local terms energy: -83.609318 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -3.832 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -140.249403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.249403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.873371 (E_RNA) where: Base-Base interactions energy: -49.702 where: short stacking energy: -45.564 Base-Backbone interact. energy: 1.335 local terms energy: -93.506988 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -116.772252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.772252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.186851 (E_RNA) where: Base-Base interactions energy: -31.725 where: short stacking energy: -28.641 Base-Backbone interact. energy: 0.238 local terms energy: -86.700284 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: 1.977 Dist. restrs. and SS energy: 1.415 (S_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: 1.350000 Total energy: -119.361720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.361720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.435481 (E_RNA) where: Base-Base interactions energy: -47.775 where: short stacking energy: -25.344 Base-Backbone interact. energy: -0.627 local terms energy: -71.033904 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: 5.804 Dist. restrs. and SS energy: 0.074 (S_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: 228 Temperature: 0.900000 Total energy: -321.191646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.191646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.191646 (E_RNA) where: Base-Base interactions energy: -185.689 where: short stacking energy: -108.976 Base-Backbone interact. energy: 0.783 local terms energy: -136.285730 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -35.107 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: 5 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -257.008729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.008729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.008729 (E_RNA) where: Base-Base interactions energy: -130.125 where: short stacking energy: -84.198 Base-Backbone interact. energy: 0.752 local terms energy: -127.635631 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -234.749865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.749865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.883750 (E_RNA) where: Base-Base interactions energy: -117.806 where: short stacking energy: -82.752 Base-Backbone interact. energy: -0.246 local terms energy: -116.831617 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -210.664488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.664488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.881770 (E_RNA) where: Base-Base interactions energy: -109.992 where: short stacking energy: -82.082 Base-Backbone interact. energy: -0.589 local terms energy: -100.301029 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -17.604 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -169.247313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.247313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.771836 (E_RNA) where: Base-Base interactions energy: -80.996 where: short stacking energy: -62.410 Base-Backbone interact. energy: -0.342 local terms energy: -88.433697 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -9.190 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -136.467943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.467943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.422986 (E_RNA) where: Base-Base interactions energy: -46.626 where: short stacking energy: -31.279 Base-Backbone interact. energy: -0.366 local terms energy: -91.430590 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -142.777776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.777776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.790500 (E_RNA) where: Base-Base interactions energy: -65.568 where: short stacking energy: -41.931 Base-Backbone interact. energy: -0.513 local terms energy: -76.710188 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -4.448 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -118.532120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.532120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.107332 (E_RNA) where: Base-Base interactions energy: -41.164 where: short stacking energy: -23.476 Base-Backbone interact. energy: -1.084 local terms energy: -76.859491 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: 10.584 Dist. restrs. and SS energy: 0.575 (S_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: 229 Temperature: 0.900000 Total energy: -327.002670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.002670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.021702 (E_RNA) where: Base-Base interactions energy: -186.255 where: short stacking energy: -108.038 Base-Backbone interact. energy: -0.291 local terms energy: -140.475632 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.019 (S_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: 229 Temperature: 0.964286 Total energy: -265.110740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.110740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.163707 (E_RNA) where: Base-Base interactions energy: -152.213 where: short stacking energy: -102.296 Base-Backbone interact. energy: -0.215 local terms energy: -112.735799 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -25.498 Dist. restrs. and SS energy: 0.053 (S_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: 229 Temperature: 1.028571 Total energy: -226.682070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.682070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.723374 (E_RNA) where: Base-Base interactions energy: -111.675 where: short stacking energy: -82.046 Base-Backbone interact. energy: 0.027 local terms energy: -115.075701 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -198.127681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.127681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.175666 (E_RNA) where: Base-Base interactions energy: -83.445 where: short stacking energy: -59.169 Base-Backbone interact. energy: -0.315 local terms energy: -114.415109 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.048 (S_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: 229 Temperature: 1.157143 Total energy: -202.089238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.089238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.414668 (E_RNA) where: Base-Base interactions energy: -106.131 where: short stacking energy: -66.438 Base-Backbone interact. energy: -0.438 local terms energy: -95.845189 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -3.651 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -156.818965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.818965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.907753 (E_RNA) where: Base-Base interactions energy: -72.530 where: short stacking energy: -47.537 Base-Backbone interact. energy: -0.258 local terms energy: -84.119096 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -3.560 Dist. restrs. and SS energy: 0.089 (S_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: 229 Temperature: 1.285714 Total energy: -118.773752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.773752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.384815 (E_RNA) where: Base-Base interactions energy: -38.556 where: short stacking energy: -33.799 Base-Backbone interact. energy: -0.353 local terms energy: -85.475604 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -4.362 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -106.364416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.364416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.677242 (E_RNA) where: Base-Base interactions energy: -42.575 where: short stacking energy: -32.659 Base-Backbone interact. energy: 2.695 local terms energy: -69.796918 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: 8.850 Dist. restrs. and SS energy: 3.313 (S_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: 230 Temperature: 0.900000 Total energy: -322.723696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.723696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.802979 (E_RNA) where: Base-Base interactions energy: -182.482 where: short stacking energy: -109.947 Base-Backbone interact. energy: -0.116 local terms energy: -140.205173 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -286.512179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.512179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.512179 (E_RNA) where: Base-Base interactions energy: -166.866 where: short stacking energy: -111.640 Base-Backbone interact. energy: -0.125 local terms energy: -119.521418 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -241.915686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.915686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.076925 (E_RNA) where: Base-Base interactions energy: -120.742 where: short stacking energy: -94.583 Base-Backbone interact. energy: 0.040 local terms energy: -121.374796 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.161 (S_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: 230 Temperature: 1.092857 Total energy: -184.542753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.542753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.737231 (E_RNA) where: Base-Base interactions energy: -98.666 where: short stacking energy: -66.915 Base-Backbone interact. energy: -0.335 local terms energy: -85.735546 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -1.359 tors. eta vs tors. theta energy: -6.670 Dist. restrs. and SS energy: 0.194 (S_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: 230 Temperature: 1.157143 Total energy: -176.836329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.836329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.858810 (E_RNA) where: Base-Base interactions energy: -101.791 where: short stacking energy: -61.925 Base-Backbone interact. energy: -0.726 local terms energy: -74.341755 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -6.873 Dist. restrs. and SS energy: 0.022 (S_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: 230 Temperature: 1.221429 Total energy: -152.631236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.631236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.635178 (E_RNA) where: Base-Base interactions energy: -73.539 where: short stacking energy: -47.433 Base-Backbone interact. energy: -1.721 local terms energy: -77.375005 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -144.342467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.342467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.785425 (E_RNA) where: Base-Base interactions energy: -61.414 where: short stacking energy: -42.677 Base-Backbone interact. energy: 0.729 local terms energy: -84.100325 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: 4.853 Dist. restrs. and SS energy: 0.443 (S_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: 230 Temperature: 1.350000 Total energy: -123.944366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.944366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.205213 (E_RNA) where: Base-Base interactions energy: -53.228 where: short stacking energy: -31.209 Base-Backbone interact. energy: 0.316 local terms energy: -71.293744 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: 2.338 Dist. restrs. and SS energy: 0.261 (S_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: 231 Temperature: 0.900000 Total energy: -306.994189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.994189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.056125 (E_RNA) where: Base-Base interactions energy: -175.506 where: short stacking energy: -110.138 Base-Backbone interact. energy: -0.030 local terms energy: -131.520524 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 0.062 (S_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: 0.964286 Total energy: -271.713060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.713060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.713060 (E_RNA) where: Base-Base interactions energy: -136.083 where: short stacking energy: -95.011 Base-Backbone interact. energy: -0.220 local terms energy: -135.410479 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -25.842 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -228.276592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.276592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.295749 (E_RNA) where: Base-Base interactions energy: -107.022 where: short stacking energy: -83.519 Base-Backbone interact. energy: -0.111 local terms energy: -121.163172 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: 0.019 (S_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: 231 Temperature: 1.092857 Total energy: -222.240580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.240580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.289710 (E_RNA) where: Base-Base interactions energy: -105.162 where: short stacking energy: -76.674 Base-Backbone interact. energy: -0.164 local terms energy: -116.964139 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.049 (S_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: 231 Temperature: 1.157143 Total energy: -170.882346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.882346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.901916 (E_RNA) where: Base-Base interactions energy: -79.231 where: short stacking energy: -49.275 Base-Backbone interact. energy: 2.468 local terms energy: -94.138634 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -2.768 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -156.876592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.876592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.303514 (E_RNA) where: Base-Base interactions energy: -61.049 where: short stacking energy: -55.061 Base-Backbone interact. energy: -0.245 local terms energy: -97.009242 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -11.458 Dist. restrs. and SS energy: 1.427 (S_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: 231 Temperature: 1.285714 Total energy: -163.417109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.417109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.419843 (E_RNA) where: Base-Base interactions energy: -75.055 where: short stacking energy: -45.687 Base-Backbone interact. energy: -0.165 local terms energy: -88.199491 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -8.092 Dist. restrs. and SS energy: 0.003 (S_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: 231 Temperature: 1.350000 Total energy: -112.076087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.076087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.216209 (E_RNA) where: Base-Base interactions energy: -37.738 where: short stacking energy: -26.710 Base-Backbone interact. energy: 0.887 local terms energy: -78.365805 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: 0.362 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -301.418699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.418699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.454061 (E_RNA) where: Base-Base interactions energy: -168.513 where: short stacking energy: -112.298 Base-Backbone interact. energy: -0.210 local terms energy: -132.730419 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -292.670885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.670885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.757197 (E_RNA) where: Base-Base interactions energy: -158.241 where: short stacking energy: -111.380 Base-Backbone interact. energy: -0.051 local terms energy: -134.464866 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 0.086 (S_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: 232 Temperature: 1.028571 Total energy: -212.352570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.352570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.352570 (E_RNA) where: Base-Base interactions energy: -111.583 where: short stacking energy: -83.798 Base-Backbone interact. energy: 0.420 local terms energy: -101.189210 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -16.130 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: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -222.372333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.372333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.372333 (E_RNA) where: Base-Base interactions energy: -114.003 where: short stacking energy: -85.618 Base-Backbone interact. energy: -0.088 local terms energy: -108.280645 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -22.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -157.182720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.182720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.563166 (E_RNA) where: Base-Base interactions energy: -71.282 where: short stacking energy: -55.296 Base-Backbone interact. energy: -0.918 local terms energy: -85.362817 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -8.012 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -174.290496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.290496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.290496 (E_RNA) where: Base-Base interactions energy: -82.095 where: short stacking energy: -59.952 Base-Backbone interact. energy: -0.363 local terms energy: -91.832465 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -4.446 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -161.619037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.619037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.708875 (E_RNA) where: Base-Base interactions energy: -73.860 where: short stacking energy: -51.026 Base-Backbone interact. energy: 0.904 local terms energy: -88.752476 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 0.090 (S_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: 232 Temperature: 1.350000 Total energy: -111.760336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.760336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.546867 (E_RNA) where: Base-Base interactions energy: -44.898 where: short stacking energy: -27.795 Base-Backbone interact. energy: 1.369 local terms energy: -69.017305 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -5.464 tors. eta vs tors. theta energy: 3.853 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -315.296557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.296557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.296557 (E_RNA) where: Base-Base interactions energy: -179.787 where: short stacking energy: -114.460 Base-Backbone interact. energy: -0.099 local terms energy: -135.410515 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -31.932 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: 5 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -287.707379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.707379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.728060 (E_RNA) where: Base-Base interactions energy: -165.807 where: short stacking energy: -115.530 Base-Backbone interact. energy: 2.083 local terms energy: -124.003781 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.021 (S_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: 233 Temperature: 1.028571 Total energy: -225.546547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.546547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.764716 (E_RNA) where: Base-Base interactions energy: -118.373 where: short stacking energy: -74.332 Base-Backbone interact. energy: 1.484 local terms energy: -108.876273 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -15.223 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -200.767896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.767896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.808374 (E_RNA) where: Base-Base interactions energy: -93.784 where: short stacking energy: -70.243 Base-Backbone interact. energy: -1.790 local terms energy: -105.234279 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: 0.040 (S_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: 233 Temperature: 1.157143 Total energy: -143.234723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.234723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.638426 (E_RNA) where: Base-Base interactions energy: -66.157 where: short stacking energy: -48.588 Base-Backbone interact. energy: 2.192 local terms energy: -79.672887 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -5.496 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -179.275703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.275703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.339694 (E_RNA) where: Base-Base interactions energy: -89.971 where: short stacking energy: -58.310 Base-Backbone interact. energy: 5.148 local terms energy: -94.516698 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -6.915 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -176.432435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.432435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.461887 (E_RNA) where: Base-Base interactions energy: -89.873 where: short stacking energy: -66.104 Base-Backbone interact. energy: 3.330 local terms energy: -89.919613 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -11.325 Dist. restrs. and SS energy: 0.029 (S_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: 233 Temperature: 1.350000 Total energy: -105.846380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.846380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.611393 (E_RNA) where: Base-Base interactions energy: -32.700 where: short stacking energy: -21.502 Base-Backbone interact. energy: -0.382 local terms energy: -74.529002 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: 4.340 Dist. restrs. and SS energy: 1.765 (S_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: 234 Temperature: 0.900000 Total energy: -320.218693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.218693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.218693 (E_RNA) where: Base-Base interactions energy: -184.046 where: short stacking energy: -117.005 Base-Backbone interact. energy: 0.526 local terms energy: -136.698267 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -29.638 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: 234 Temperature: 0.964286 Total energy: -289.810745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.810745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.818728 (E_RNA) where: Base-Base interactions energy: -161.841 where: short stacking energy: -114.720 Base-Backbone interact. energy: -0.107 local terms energy: -127.870820 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -236.488676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.488676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.488676 (E_RNA) where: Base-Base interactions energy: -118.940 where: short stacking energy: -91.485 Base-Backbone interact. energy: -0.119 local terms energy: -117.429496 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -209.196556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.196556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.395251 (E_RNA) where: Base-Base interactions energy: -105.448 where: short stacking energy: -64.756 Base-Backbone interact. energy: -0.224 local terms energy: -103.723819 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -16.089 Dist. restrs. and SS energy: 0.199 (S_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: 234 Temperature: 1.157143 Total energy: -188.524239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.524239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.527392 (E_RNA) where: Base-Base interactions energy: -108.505 where: short stacking energy: -57.127 Base-Backbone interact. energy: -0.163 local terms energy: -79.860109 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -10.662 Dist. restrs. and SS energy: 0.003 (S_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: 234 Temperature: 1.221429 Total energy: -164.372310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.372310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.780207 (E_RNA) where: Base-Base interactions energy: -72.092 where: short stacking energy: -53.231 Base-Backbone interact. energy: 0.044 local terms energy: -92.731776 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -8.709 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -166.363033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.363033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.411671 (E_RNA) where: Base-Base interactions energy: -77.918 where: short stacking energy: -56.639 Base-Backbone interact. energy: -0.557 local terms energy: -87.937101 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -113.169773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.169773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.217821 (E_RNA) where: Base-Base interactions energy: -34.300 where: short stacking energy: -22.328 Base-Backbone interact. energy: -0.836 local terms energy: -79.081612 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: 4.146 Dist. restrs. and SS energy: 1.048 (S_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: 235 Temperature: 0.900000 Total energy: -296.235583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.235583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.235583 (E_RNA) where: Base-Base interactions energy: -164.176 where: short stacking energy: -98.139 Base-Backbone interact. energy: -0.238 local terms energy: -131.822080 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -281.971877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.971877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.971877 (E_RNA) where: Base-Base interactions energy: -152.351 where: short stacking energy: -103.932 Base-Backbone interact. energy: 1.650 local terms energy: -131.271322 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -32.899 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: 7 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -235.030366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.030366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.030366 (E_RNA) where: Base-Base interactions energy: -112.204 where: short stacking energy: -86.227 Base-Backbone interact. energy: -1.513 local terms energy: -121.313323 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -23.981 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: 235 Temperature: 1.092857 Total energy: -214.178095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.178095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.195324 (E_RNA) where: Base-Base interactions energy: -101.775 where: short stacking energy: -73.073 Base-Backbone interact. energy: -0.140 local terms energy: -112.280923 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -18.507 Dist. restrs. and SS energy: 0.017 (S_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: 235 Temperature: 1.157143 Total energy: -180.103940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.103940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.103940 (E_RNA) where: Base-Base interactions energy: -97.918 where: short stacking energy: -56.160 Base-Backbone interact. energy: -0.966 local terms energy: -81.220241 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -3.047 tors. eta vs tors. theta energy: -8.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -142.636612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.636612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.078406 (E_RNA) where: Base-Base interactions energy: -63.558 where: short stacking energy: -47.284 Base-Backbone interact. energy: -0.206 local terms energy: -79.314697 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -3.628 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -139.545920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.545920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.604463 (E_RNA) where: Base-Base interactions energy: -59.863 where: short stacking energy: -38.805 Base-Backbone interact. energy: -0.099 local terms energy: -79.642505 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: 1.663 Dist. restrs. and SS energy: 0.059 (S_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: 235 Temperature: 1.350000 Total energy: -159.113705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.113705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.137105 (E_RNA) where: Base-Base interactions energy: -75.663 where: short stacking energy: -48.748 Base-Backbone interact. energy: -0.418 local terms energy: -83.056011 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 0.023 (S_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: 236 Temperature: 0.900000 Total energy: -319.539914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.539914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.557060 (E_RNA) where: Base-Base interactions energy: -180.772 where: short stacking energy: -110.744 Base-Backbone interact. energy: -1.193 local terms energy: -137.592225 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 0.017 (S_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: 0.964286 Total energy: -285.698404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.698404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.759382 (E_RNA) where: Base-Base interactions energy: -156.319 where: short stacking energy: -108.954 Base-Backbone interact. energy: -0.159 local terms energy: -129.281246 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -258.970948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.970948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.970948 (E_RNA) where: Base-Base interactions energy: -127.613 where: short stacking energy: -101.832 Base-Backbone interact. energy: 0.521 local terms energy: -131.878036 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -217.337715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.337715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.337715 (E_RNA) where: Base-Base interactions energy: -108.368 where: short stacking energy: -75.732 Base-Backbone interact. energy: -0.516 local terms energy: -108.453567 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -17.609 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: 3 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -170.574610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.574610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.782792 (E_RNA) where: Base-Base interactions energy: -83.147 where: short stacking energy: -54.367 Base-Backbone interact. energy: 0.756 local terms energy: -88.391871 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -2.700 Dist. restrs. and SS energy: 0.208 (S_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: 236 Temperature: 1.221429 Total energy: -135.466008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.466008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.349460 (E_RNA) where: Base-Base interactions energy: -56.297 where: short stacking energy: -44.894 Base-Backbone interact. energy: 1.407 local terms energy: -84.458574 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -5.466 Dist. restrs. and SS energy: 3.883 (S_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: 236 Temperature: 1.285714 Total energy: -155.443103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.443103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.802298 (E_RNA) where: Base-Base interactions energy: -60.934 where: short stacking energy: -40.502 Base-Backbone interact. energy: 0.914 local terms energy: -95.782792 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -3.275 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -121.581119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.581119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.581119 (E_RNA) where: Base-Base interactions energy: -64.850 where: short stacking energy: -34.819 Base-Backbone interact. energy: -0.499 local terms energy: -56.232129 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: 5.102 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -321.216385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.216385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.234266 (E_RNA) where: Base-Base interactions energy: -183.202 where: short stacking energy: -120.902 Base-Backbone interact. energy: 1.507 local terms energy: -139.539719 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 0.018 (S_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: 237 Temperature: 0.964286 Total energy: -280.827461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.827461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.831077 (E_RNA) where: Base-Base interactions energy: -162.029 where: short stacking energy: -110.144 Base-Backbone interact. energy: 0.796 local terms energy: -119.597286 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -224.488062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.488062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.603384 (E_RNA) where: Base-Base interactions energy: -99.801 where: short stacking energy: -78.003 Base-Backbone interact. energy: -0.113 local terms energy: -124.689975 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 0.115 (S_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: 237 Temperature: 1.092857 Total energy: -202.425681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.425681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.428346 (E_RNA) where: Base-Base interactions energy: -99.832 where: short stacking energy: -64.171 Base-Backbone interact. energy: -1.437 local terms energy: -101.159523 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -17.107 Dist. restrs. and SS energy: 0.003 (S_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: 237 Temperature: 1.157143 Total energy: -205.446239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.446239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.595944 (E_RNA) where: Base-Base interactions energy: -101.682 where: short stacking energy: -70.619 Base-Backbone interact. energy: -0.323 local terms energy: -103.591321 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -19.252 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -161.995619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.995619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.030481 (E_RNA) where: Base-Base interactions energy: -75.900 where: short stacking energy: -45.472 Base-Backbone interact. energy: -0.527 local terms energy: -85.603211 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -3.118 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -130.275434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.275434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.686716 (E_RNA) where: Base-Base interactions energy: -46.742 where: short stacking energy: -27.987 Base-Backbone interact. energy: -0.825 local terms energy: -83.119279 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: 1.019 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -136.424415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.424415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.946422 (E_RNA) where: Base-Base interactions energy: -55.622 where: short stacking energy: -32.870 Base-Backbone interact. energy: 0.119 local terms energy: -81.443571 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: 6.927 Dist. restrs. and SS energy: 0.522 (S_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: -321.772766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.772766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.803217 (E_RNA) where: Base-Base interactions energy: -184.195 where: short stacking energy: -116.172 Base-Backbone interact. energy: 0.090 local terms energy: -137.698157 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.030 (S_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: 238 Temperature: 0.964286 Total energy: -294.787019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.787019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.814022 (E_RNA) where: Base-Base interactions energy: -172.311 where: short stacking energy: -123.452 Base-Backbone interact. energy: -0.107 local terms energy: -122.395260 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -210.932416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.932416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.074802 (E_RNA) where: Base-Base interactions energy: -96.010 where: short stacking energy: -68.857 Base-Backbone interact. energy: -0.264 local terms energy: -114.801615 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 0.142 (S_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: 238 Temperature: 1.092857 Total energy: -204.732813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.732813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.732813 (E_RNA) where: Base-Base interactions energy: -104.514 where: short stacking energy: -66.363 Base-Backbone interact. energy: 0.565 local terms energy: -100.784023 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -14.029 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -189.686672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.686672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.786044 (E_RNA) where: Base-Base interactions energy: -95.302 where: short stacking energy: -73.353 Base-Backbone interact. energy: 1.584 local terms energy: -96.068594 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -170.843362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.843362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.023669 (E_RNA) where: Base-Base interactions energy: -83.191 where: short stacking energy: -58.518 Base-Backbone interact. energy: -0.362 local terms energy: -87.470016 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -7.208 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -154.260187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.260187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.260187 (E_RNA) where: Base-Base interactions energy: -76.563 where: short stacking energy: -53.023 Base-Backbone interact. energy: -0.201 local terms energy: -77.496317 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -0.335 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -136.244939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.244939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.264213 (E_RNA) where: Base-Base interactions energy: -64.467 where: short stacking energy: -38.360 Base-Backbone interact. energy: -0.296 local terms energy: -71.501960 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -4.964 tors. eta vs tors. theta energy: 0.428 Dist. restrs. and SS energy: 0.019 (S_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: -317.994645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.994645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.994645 (E_RNA) where: Base-Base interactions energy: -177.594 where: short stacking energy: -111.176 Base-Backbone interact. energy: 0.654 local terms energy: -141.055032 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -34.750 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: 5 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -300.398653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.398653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.408515 (E_RNA) where: Base-Base interactions energy: -170.172 where: short stacking energy: -123.053 Base-Backbone interact. energy: -0.252 local terms energy: -129.985144 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -202.971233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.971233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.996665 (E_RNA) where: Base-Base interactions energy: -101.051 where: short stacking energy: -77.057 Base-Backbone interact. energy: -0.202 local terms energy: -101.743848 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -13.715 Dist. restrs. and SS energy: 0.025 (S_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: 239 Temperature: 1.092857 Total energy: -215.928821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.928821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.054541 (E_RNA) where: Base-Base interactions energy: -108.860 where: short stacking energy: -85.886 Base-Backbone interact. energy: -0.309 local terms energy: -106.885268 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 0.126 (S_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: 239 Temperature: 1.157143 Total energy: -176.454454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.454454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.465998 (E_RNA) where: Base-Base interactions energy: -75.980 where: short stacking energy: -52.565 Base-Backbone interact. energy: 0.989 local terms energy: -101.474761 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -163.606833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.606833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.638384 (E_RNA) where: Base-Base interactions energy: -73.976 where: short stacking energy: -50.572 Base-Backbone interact. energy: -0.380 local terms energy: -89.282563 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -5.939 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -156.041704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.041704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.164021 (E_RNA) where: Base-Base interactions energy: -69.608 where: short stacking energy: -53.378 Base-Backbone interact. energy: 0.150 local terms energy: -86.706372 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -8.556 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -103.156379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.156379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248888 (E_RNA) where: Base-Base interactions energy: -37.305 where: short stacking energy: -34.455 Base-Backbone interact. energy: -0.457 local terms energy: -69.487063 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: 4.080 tors. eta vs tors. theta energy: -2.881 Dist. restrs. and SS energy: 4.093 (S_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: -298.280166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.280166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.294969 (E_RNA) where: Base-Base interactions energy: -162.042 where: short stacking energy: -110.589 Base-Backbone interact. energy: 0.385 local terms energy: -136.638324 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 0.015 (S_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: 0.964286 Total energy: -305.467603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.467603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.504945 (E_RNA) where: Base-Base interactions energy: -169.007 where: short stacking energy: -110.826 Base-Backbone interact. energy: 0.731 local terms energy: -137.229173 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 0.037 (S_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: 240 Temperature: 1.028571 Total energy: -218.189112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.189112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.189112 (E_RNA) where: Base-Base interactions energy: -110.975 where: short stacking energy: -76.089 Base-Backbone interact. energy: 0.203 local terms energy: -107.417358 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -14.428 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -194.654764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.654764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.666067 (E_RNA) where: Base-Base interactions energy: -95.874 where: short stacking energy: -66.974 Base-Backbone interact. energy: 0.238 local terms energy: -99.029579 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -13.121 Dist. restrs. and SS energy: 0.011 (S_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: 240 Temperature: 1.157143 Total energy: -171.430142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.430142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.430142 (E_RNA) where: Base-Base interactions energy: -97.711 where: short stacking energy: -59.497 Base-Backbone interact. energy: -0.593 local terms energy: -73.126920 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.221429 Total energy: -155.496804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.496804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.532198 (E_RNA) where: Base-Base interactions energy: -75.639 where: short stacking energy: -50.527 Base-Backbone interact. energy: 0.732 local terms energy: -80.625642 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -0.481 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -124.931689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.931689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.338381 (E_RNA) where: Base-Base interactions energy: -47.314 where: short stacking energy: -47.314 Base-Backbone interact. energy: 0.210 local terms energy: -80.234462 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -6.807 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -128.433021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.433021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.453405 (E_RNA) where: Base-Base interactions energy: -50.018 where: short stacking energy: -26.381 Base-Backbone interact. energy: -0.054 local terms energy: -78.380712 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -0.807 Dist. restrs. and SS energy: 0.020 (S_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: -320.687281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.687281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.705325 (E_RNA) where: Base-Base interactions energy: -195.520 where: short stacking energy: -129.689 Base-Backbone interact. energy: -0.019 local terms energy: -125.165958 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 0.018 (S_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: 241 Temperature: 0.964286 Total energy: -297.470884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.470884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.632746 (E_RNA) where: Base-Base interactions energy: -171.742 where: short stacking energy: -108.473 Base-Backbone interact. energy: -0.211 local terms energy: -125.680065 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 0.162 (S_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: 241 Temperature: 1.028571 Total energy: -221.710817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.710817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.004965 (E_RNA) where: Base-Base interactions energy: -116.992 where: short stacking energy: -89.316 Base-Backbone interact. energy: -0.985 local terms energy: -104.027894 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -17.648 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -197.934006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.934006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.939581 (E_RNA) where: Base-Base interactions energy: -95.393 where: short stacking energy: -54.652 Base-Backbone interact. energy: -0.288 local terms energy: -102.258839 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -9.798 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -200.692207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.692207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.724488 (E_RNA) where: Base-Base interactions energy: -97.030 where: short stacking energy: -69.410 Base-Backbone interact. energy: -0.819 local terms energy: -102.875538 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -11.916 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -147.019304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.019304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.051781 (E_RNA) where: Base-Base interactions energy: -62.349 where: short stacking energy: -38.713 Base-Backbone interact. energy: -0.499 local terms energy: -84.203533 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -111.399553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.399553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.024590 (E_RNA) where: Base-Base interactions energy: -41.802 where: short stacking energy: -38.293 Base-Backbone interact. energy: 0.204 local terms energy: -71.426799 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: 2.651 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -119.379226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.379226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.217908 (E_RNA) where: Base-Base interactions energy: -33.397 where: short stacking energy: -26.391 Base-Backbone interact. energy: -0.232 local terms energy: -88.588881 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -1.603 Dist. restrs. and SS energy: 2.839 (S_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: 242 Temperature: 0.900000 Total energy: -314.049355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.049355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.081672 (E_RNA) where: Base-Base interactions energy: -181.016 where: short stacking energy: -116.030 Base-Backbone interact. energy: -0.062 local terms energy: -133.003405 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 0.032 (S_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: 242 Temperature: 0.964286 Total energy: -279.716739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.716739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.716739 (E_RNA) where: Base-Base interactions energy: -153.246 where: short stacking energy: -88.818 Base-Backbone interact. energy: -0.220 local terms energy: -126.250502 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -199.564353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.564353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.628575 (E_RNA) where: Base-Base interactions energy: -82.353 where: short stacking energy: -58.631 Base-Backbone interact. energy: -0.258 local terms energy: -117.018342 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -10.421 Dist. restrs. and SS energy: 0.064 (S_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: 242 Temperature: 1.092857 Total energy: -210.659898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.659898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.659898 (E_RNA) where: Base-Base interactions energy: -111.934 where: short stacking energy: -84.989 Base-Backbone interact. energy: -0.118 local terms energy: -98.608543 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -23.932 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -179.821919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.821919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.821919 (E_RNA) where: Base-Base interactions energy: -75.142 where: short stacking energy: -51.550 Base-Backbone interact. energy: 0.151 local terms energy: -104.830239 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -16.665 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: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -152.685430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.685430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.685430 (E_RNA) where: Base-Base interactions energy: -73.244 where: short stacking energy: -47.838 Base-Backbone interact. energy: -0.355 local terms energy: -79.087363 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -4.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -124.909648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.909648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.431688 (E_RNA) where: Base-Base interactions energy: -46.982 where: short stacking energy: -34.808 Base-Backbone interact. energy: 3.756 local terms energy: -86.205891 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -1.856 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -102.946379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.946379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.742443 (E_RNA) where: Base-Base interactions energy: -35.319 where: short stacking energy: -30.711 Base-Backbone interact. energy: -0.359 local terms energy: -70.064585 where: bonds (distance) C4'-P energy: -10.336 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: 8.425 Dist. restrs. and SS energy: 2.796 (S_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: 243 Temperature: 0.900000 Total energy: -319.715236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.715236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.715236 (E_RNA) where: Base-Base interactions energy: -177.484 where: short stacking energy: -123.224 Base-Backbone interact. energy: -0.625 local terms energy: -141.605882 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -275.636255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.636255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.636255 (E_RNA) where: Base-Base interactions energy: -147.474 where: short stacking energy: -88.970 Base-Backbone interact. energy: -0.183 local terms energy: -127.979389 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -22.666 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: 243 Temperature: 1.028571 Total energy: -199.225831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.225831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.382669 (E_RNA) where: Base-Base interactions energy: -102.107 where: short stacking energy: -76.271 Base-Backbone interact. energy: -0.111 local terms energy: -97.164352 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -12.465 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -196.453274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.453274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.453274 (E_RNA) where: Base-Base interactions energy: -96.682 where: short stacking energy: -53.753 Base-Backbone interact. energy: -0.070 local terms energy: -99.701255 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -12.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -209.528959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.528959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.528959 (E_RNA) where: Base-Base interactions energy: -106.412 where: short stacking energy: -77.405 Base-Backbone interact. energy: 0.692 local terms energy: -103.808806 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -18.443 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -161.284194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.284194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.284194 (E_RNA) where: Base-Base interactions energy: -73.950 where: short stacking energy: -46.647 Base-Backbone interact. energy: -0.382 local terms energy: -86.952020 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -2.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -120.979342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.979342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.372012 (E_RNA) where: Base-Base interactions energy: -42.389 where: short stacking energy: -32.523 Base-Backbone interact. energy: 0.251 local terms energy: -84.233935 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -0.258 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -96.158291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.158291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.413177 (E_RNA) where: Base-Base interactions energy: -27.401 where: short stacking energy: -27.401 Base-Backbone interact. energy: -0.262 local terms energy: -72.750676 where: bonds (distance) C4'-P energy: -9.719 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -2.019 Dist. restrs. and SS energy: 4.255 (S_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: 244 Temperature: 0.900000 Total energy: -322.518458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.518458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.518458 (E_RNA) where: Base-Base interactions energy: -179.721 where: short stacking energy: -118.841 Base-Backbone interact. energy: -0.054 local terms energy: -142.743622 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -292.996799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.996799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.996799 (E_RNA) where: Base-Base interactions energy: -165.616 where: short stacking energy: -101.857 Base-Backbone interact. energy: -0.242 local terms energy: -127.138931 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -197.636046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.636046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.703369 (E_RNA) where: Base-Base interactions energy: -107.319 where: short stacking energy: -57.170 Base-Backbone interact. energy: -0.505 local terms energy: -89.879345 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -10.626 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -213.829254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.829254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.076717 (E_RNA) where: Base-Base interactions energy: -100.222 where: short stacking energy: -75.798 Base-Backbone interact. energy: -0.271 local terms energy: -113.583659 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -20.664 Dist. restrs. and SS energy: 0.247 (S_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: 244 Temperature: 1.157143 Total energy: -217.196781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.196781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.250906 (E_RNA) where: Base-Base interactions energy: -114.074 where: short stacking energy: -87.706 Base-Backbone interact. energy: -0.073 local terms energy: -103.103200 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -19.160 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -160.536008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.536008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.826693 (E_RNA) where: Base-Base interactions energy: -67.199 where: short stacking energy: -43.325 Base-Backbone interact. energy: 0.286 local terms energy: -93.913343 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -3.733 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -111.657777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.657777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.032586 (E_RNA) where: Base-Base interactions energy: -51.224 where: short stacking energy: -39.147 Base-Backbone interact. energy: 1.617 local terms energy: -64.425633 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -2.795 tors. eta vs tors. theta energy: 5.258 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -120.324398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.324398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.686965 (E_RNA) where: Base-Base interactions energy: -50.935 where: short stacking energy: -39.932 Base-Backbone interact. energy: 0.348 local terms energy: -70.100677 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: 0.180 tors. eta vs tors. theta energy: -6.573 Dist. restrs. and SS energy: 0.363 (S_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: 245 Temperature: 0.900000 Total energy: -314.009844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.009844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.009844 (E_RNA) where: Base-Base interactions energy: -180.848 where: short stacking energy: -119.124 Base-Backbone interact. energy: -0.038 local terms energy: -133.123468 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.964286 Total energy: -292.307072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.307072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.364838 (E_RNA) where: Base-Base interactions energy: -165.434 where: short stacking energy: -104.215 Base-Backbone interact. energy: 0.597 local terms energy: -127.527426 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -225.876509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.876509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.876509 (E_RNA) where: Base-Base interactions energy: -113.481 where: short stacking energy: -66.538 Base-Backbone interact. energy: -0.301 local terms energy: -112.095288 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -12.333 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: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -186.933786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.933786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.990760 (E_RNA) where: Base-Base interactions energy: -94.844 where: short stacking energy: -69.209 Base-Backbone interact. energy: 0.442 local terms energy: -92.589418 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -12.960 Dist. restrs. and SS energy: 0.057 (S_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: 245 Temperature: 1.157143 Total energy: -192.217172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.217172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.217172 (E_RNA) where: Base-Base interactions energy: -86.032 where: short stacking energy: -59.390 Base-Backbone interact. energy: -0.138 local terms energy: -106.047493 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -8.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -164.323474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.323474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.394527 (E_RNA) where: Base-Base interactions energy: -76.806 where: short stacking energy: -53.621 Base-Backbone interact. energy: -1.909 local terms energy: -85.679395 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -141.667282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.667282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.275380 (E_RNA) where: Base-Base interactions energy: -56.342 where: short stacking energy: -45.190 Base-Backbone interact. energy: -0.499 local terms energy: -87.434959 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -13.906 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -98.492750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.492750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.852333 (E_RNA) where: Base-Base interactions energy: -33.769 where: short stacking energy: -20.601 Base-Backbone interact. energy: -0.436 local terms energy: -67.647193 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: 4.872 Dist. restrs. and SS energy: 3.360 (S_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: 246 Temperature: 0.900000 Total energy: -308.814611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.814611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.831525 (E_RNA) where: Base-Base interactions energy: -164.677 where: short stacking energy: -105.918 Base-Backbone interact. energy: -0.140 local terms energy: -144.014442 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -306.463461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.463461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.495318 (E_RNA) where: Base-Base interactions energy: -180.845 where: short stacking energy: -121.347 Base-Backbone interact. energy: -0.071 local terms energy: -125.579321 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -245.225540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.225540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.225540 (E_RNA) where: Base-Base interactions energy: -131.595 where: short stacking energy: -83.428 Base-Backbone interact. energy: -0.245 local terms energy: -113.385380 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -17.830 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: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -200.108383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.108383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.190933 (E_RNA) where: Base-Base interactions energy: -94.528 where: short stacking energy: -71.281 Base-Backbone interact. energy: -0.157 local terms energy: -105.505432 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -15.501 Dist. restrs. and SS energy: 0.083 (S_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: 246 Temperature: 1.157143 Total energy: -174.299528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.299528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.299528 (E_RNA) where: Base-Base interactions energy: -78.914 where: short stacking energy: -55.217 Base-Backbone interact. energy: -0.612 local terms energy: -94.774028 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -10.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -160.812326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.812326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.846573 (E_RNA) where: Base-Base interactions energy: -74.417 where: short stacking energy: -47.265 Base-Backbone interact. energy: 0.330 local terms energy: -86.759173 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -6.272 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -116.117630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.117630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.828946 (E_RNA) where: Base-Base interactions energy: -42.335 where: short stacking energy: -32.915 Base-Backbone interact. energy: 0.054 local terms energy: -76.548173 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -3.753 tors. eta vs tors. theta energy: -3.281 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -102.337871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.337871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.988635 (E_RNA) where: Base-Base interactions energy: -45.857 where: short stacking energy: -32.626 Base-Backbone interact. energy: 1.101 local terms energy: -58.232383 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: 4.494 Dist. restrs. and SS energy: 0.651 (S_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: 247 Temperature: 0.900000 Total energy: -299.478912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.478912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.580040 (E_RNA) where: Base-Base interactions energy: -175.410 where: short stacking energy: -115.257 Base-Backbone interact. energy: 0.292 local terms energy: -124.462808 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -28.544 Dist. restrs. and SS energy: 0.101 (S_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: 247 Temperature: 0.964286 Total energy: -286.328625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.328625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.409868 (E_RNA) where: Base-Base interactions energy: -163.350 where: short stacking energy: -114.010 Base-Backbone interact. energy: -0.041 local terms energy: -123.019236 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -28.046 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -242.668750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.668750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.704191 (E_RNA) where: Base-Base interactions energy: -123.124 where: short stacking energy: -77.060 Base-Backbone interact. energy: -0.318 local terms energy: -119.262530 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -186.095116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.095116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.191600 (E_RNA) where: Base-Base interactions energy: -88.855 where: short stacking energy: -54.905 Base-Backbone interact. energy: 0.180 local terms energy: -97.516544 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -10.344 Dist. restrs. and SS energy: 0.096 (S_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: 247 Temperature: 1.157143 Total energy: -194.797996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.797996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.883611 (E_RNA) where: Base-Base interactions energy: -97.371 where: short stacking energy: -60.999 Base-Backbone interact. energy: -0.280 local terms energy: -97.233448 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -9.347 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -154.504318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.504318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.830151 (E_RNA) where: Base-Base interactions energy: -70.410 where: short stacking energy: -48.032 Base-Backbone interact. energy: -0.276 local terms energy: -84.144198 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: 2.645 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -135.653296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.653296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.387275 (E_RNA) where: Base-Base interactions energy: -53.716 where: short stacking energy: -50.558 Base-Backbone interact. energy: -0.295 local terms energy: -83.376377 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -142.129136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.129136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.172428 (E_RNA) where: Base-Base interactions energy: -69.707 where: short stacking energy: -51.473 Base-Backbone interact. energy: -0.363 local terms energy: -72.102497 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -1.287 Dist. restrs. and SS energy: 0.043 (S_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: -308.556660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.556660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.579727 (E_RNA) where: Base-Base interactions energy: -182.702 where: short stacking energy: -128.678 Base-Backbone interact. energy: 0.826 local terms energy: -126.703764 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 0.023 (S_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: 248 Temperature: 0.964286 Total energy: -293.178153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.178153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.178153 (E_RNA) where: Base-Base interactions energy: -168.317 where: short stacking energy: -107.290 Base-Backbone interact. energy: -0.060 local terms energy: -124.801606 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -213.829877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.829877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.920566 (E_RNA) where: Base-Base interactions energy: -99.555 where: short stacking energy: -74.134 Base-Backbone interact. energy: 0.501 local terms energy: -114.865868 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -198.415593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.415593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.415593 (E_RNA) where: Base-Base interactions energy: -95.752 where: short stacking energy: -68.766 Base-Backbone interact. energy: -0.255 local terms energy: -102.408584 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -11.758 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: 4 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -155.683335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.683335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.695383 (E_RNA) where: Base-Base interactions energy: -70.593 where: short stacking energy: -43.924 Base-Backbone interact. energy: -0.188 local terms energy: -84.914348 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -0.131 Dist. restrs. and SS energy: 0.012 (S_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: 248 Temperature: 1.221429 Total energy: -202.580415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.580415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.884029 (E_RNA) where: Base-Base interactions energy: -89.287 where: short stacking energy: -72.906 Base-Backbone interact. energy: -0.269 local terms energy: -113.327536 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -139.234871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.234871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.279003 (E_RNA) where: Base-Base interactions energy: -57.334 where: short stacking energy: -36.537 Base-Backbone interact. energy: -0.634 local terms energy: -81.311776 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -8.175 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -117.438251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.438251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.217280 (E_RNA) where: Base-Base interactions energy: -47.683 where: short stacking energy: -45.666 Base-Backbone interact. energy: -0.952 local terms energy: -73.582462 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: -4.362 Dist. restrs. and SS energy: 4.779 (S_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: -318.560709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.560709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.646614 (E_RNA) where: Base-Base interactions energy: -186.965 where: short stacking energy: -130.267 Base-Backbone interact. energy: 1.499 local terms energy: -133.181025 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 0.086 (S_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: 249 Temperature: 0.964286 Total energy: -277.153974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.153974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.153974 (E_RNA) where: Base-Base interactions energy: -153.656 where: short stacking energy: -92.421 Base-Backbone interact. energy: -0.182 local terms energy: -123.315837 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -215.225054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.225054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.225054 (E_RNA) where: Base-Base interactions energy: -102.327 where: short stacking energy: -68.432 Base-Backbone interact. energy: -0.216 local terms energy: -112.682072 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -17.625 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: 4 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -169.817471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.817471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.817471 (E_RNA) where: Base-Base interactions energy: -75.718 where: short stacking energy: -52.512 Base-Backbone interact. energy: 0.916 local terms energy: -95.015512 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -7.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -204.837921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.837921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.837921 (E_RNA) where: Base-Base interactions energy: -96.409 where: short stacking energy: -73.475 Base-Backbone interact. energy: -0.098 local terms energy: -108.331413 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -17.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -190.797242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.797242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.896769 (E_RNA) where: Base-Base interactions energy: -80.699 where: short stacking energy: -70.145 Base-Backbone interact. energy: -1.004 local terms energy: -109.194012 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -141.882191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.882191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.895946 (E_RNA) where: Base-Base interactions energy: -60.507 where: short stacking energy: -40.544 Base-Backbone interact. energy: 0.072 local terms energy: -81.460592 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -11.452 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: 0.951 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -107.972768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.972768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.858952 (E_RNA) where: Base-Base interactions energy: -44.379 where: short stacking energy: -26.782 Base-Backbone interact. energy: 0.108 local terms energy: -64.587539 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: 7.858 Dist. restrs. and SS energy: 0.886 (S_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: 250 Temperature: 0.900000 Total energy: -315.008080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.008080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.099649 (E_RNA) where: Base-Base interactions energy: -176.228 where: short stacking energy: -118.235 Base-Backbone interact. energy: -0.024 local terms energy: -138.848200 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 0.092 (S_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: 250 Temperature: 0.964286 Total energy: -283.194409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.194409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.300910 (E_RNA) where: Base-Base interactions energy: -170.586 where: short stacking energy: -107.650 Base-Backbone interact. energy: 1.044 local terms energy: -113.758244 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -22.950 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -202.337598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.337598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.364021 (E_RNA) where: Base-Base interactions energy: -97.064 where: short stacking energy: -63.065 Base-Backbone interact. energy: -0.330 local terms energy: -104.969987 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -9.067 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -181.115315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.115315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.115315 (E_RNA) where: Base-Base interactions energy: -94.460 where: short stacking energy: -61.251 Base-Backbone interact. energy: -0.212 local terms energy: -86.444088 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -176.100828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.100828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.520923 (E_RNA) where: Base-Base interactions energy: -80.090 where: short stacking energy: -53.508 Base-Backbone interact. energy: 0.713 local terms energy: -97.143422 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -8.893 Dist. restrs. and SS energy: 0.420 (S_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: 250 Temperature: 1.221429 Total energy: -178.530559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.530559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.530559 (E_RNA) where: Base-Base interactions energy: -78.012 where: short stacking energy: -56.219 Base-Backbone interact. energy: -0.141 local terms energy: -100.378377 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -10.652 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: 6 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -151.361109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.361109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.406102 (E_RNA) where: Base-Base interactions energy: -66.612 where: short stacking energy: -39.382 Base-Backbone interact. energy: -0.179 local terms energy: -84.614819 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -108.304786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.304786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.241750 (E_RNA) where: Base-Base interactions energy: -40.243 where: short stacking energy: -33.467 Base-Backbone interact. energy: -0.386 local terms energy: -70.612830 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -2.591 tors. eta vs tors. theta energy: 1.453 Dist. restrs. and SS energy: 2.937 (S_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: 251 Temperature: 0.900000 Total energy: -320.969212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.969212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.969646 (E_RNA) where: Base-Base interactions energy: -179.658 where: short stacking energy: -113.700 Base-Backbone interact. energy: 0.405 local terms energy: -141.716920 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -266.400719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.400719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.413801 (E_RNA) where: Base-Base interactions energy: -145.563 where: short stacking energy: -81.741 Base-Backbone interact. energy: 1.368 local terms energy: -122.218520 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -20.814 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -226.188383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.188383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.188383 (E_RNA) where: Base-Base interactions energy: -109.149 where: short stacking energy: -74.890 Base-Backbone interact. energy: -0.357 local terms energy: -116.682961 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -18.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -192.426566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.426566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.426566 (E_RNA) where: Base-Base interactions energy: -92.782 where: short stacking energy: -62.550 Base-Backbone interact. energy: -0.318 local terms energy: -99.326561 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -10.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -179.406604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.406604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.427782 (E_RNA) where: Base-Base interactions energy: -86.215 where: short stacking energy: -57.200 Base-Backbone interact. energy: -0.438 local terms energy: -92.773956 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -14.214 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -148.216046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.216046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.414726 (E_RNA) where: Base-Base interactions energy: -59.193 where: short stacking energy: -34.608 Base-Backbone interact. energy: -0.035 local terms energy: -89.185844 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: 1.496 Dist. restrs. and SS energy: 0.199 (S_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: 251 Temperature: 1.285714 Total energy: -162.182402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.182402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.340736 (E_RNA) where: Base-Base interactions energy: -74.211 where: short stacking energy: -53.193 Base-Backbone interact. energy: -0.443 local terms energy: -87.687119 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -6.013 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -118.967701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.967701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.865394 (E_RNA) where: Base-Base interactions energy: -39.273 where: short stacking energy: -29.471 Base-Backbone interact. energy: -0.421 local terms energy: -82.172029 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: 5.652 Dist. restrs. and SS energy: 2.898 (S_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: 252 Temperature: 0.900000 Total energy: -316.333606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.333606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.388227 (E_RNA) where: Base-Base interactions energy: -187.284 where: short stacking energy: -113.349 Base-Backbone interact. energy: -0.437 local terms energy: -128.667077 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 0.055 (S_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: 252 Temperature: 0.964286 Total energy: -289.288942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.288942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.363780 (E_RNA) where: Base-Base interactions energy: -159.661 where: short stacking energy: -94.912 Base-Backbone interact. energy: -0.080 local terms energy: -129.622542 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -213.603435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.603435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.654141 (E_RNA) where: Base-Base interactions energy: -101.574 where: short stacking energy: -79.555 Base-Backbone interact. energy: -0.330 local terms energy: -111.749504 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -186.730501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.730501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.730501 (E_RNA) where: Base-Base interactions energy: -93.568 where: short stacking energy: -70.364 Base-Backbone interact. energy: 3.122 local terms energy: -96.283805 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -9.487 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: 7 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -206.244973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.244973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.273083 (E_RNA) where: Base-Base interactions energy: -100.714 where: short stacking energy: -58.560 Base-Backbone interact. energy: -0.011 local terms energy: -105.548154 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -10.055 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -187.416395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.416395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.334158 (E_RNA) where: Base-Base interactions energy: -86.747 where: short stacking energy: -62.870 Base-Backbone interact. energy: -0.336 local terms energy: -104.251352 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 3.918 (S_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: 1.285714 Total energy: -159.831722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.831722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.118411 (E_RNA) where: Base-Base interactions energy: -70.358 where: short stacking energy: -44.687 Base-Backbone interact. energy: -0.247 local terms energy: -89.513804 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -4.310 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -92.351016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.351016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.741155 (E_RNA) where: Base-Base interactions energy: -28.750 where: short stacking energy: -23.397 Base-Backbone interact. energy: 0.144 local terms energy: -68.135158 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: 6.098 Dist. restrs. and SS energy: 4.390 (S_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: 253 Temperature: 0.900000 Total energy: -315.524854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.524854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.542345 (E_RNA) where: Base-Base interactions energy: -186.013 where: short stacking energy: -106.213 Base-Backbone interact. energy: -0.096 local terms energy: -129.433248 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -25.756 Dist. restrs. and SS energy: 0.017 (S_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: 253 Temperature: 0.964286 Total energy: -285.742763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.742763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.863660 (E_RNA) where: Base-Base interactions energy: -160.163 where: short stacking energy: -100.358 Base-Backbone interact. energy: -0.238 local terms energy: -125.462310 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -225.242244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.242244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.294126 (E_RNA) where: Base-Base interactions energy: -106.477 where: short stacking energy: -76.462 Base-Backbone interact. energy: -0.179 local terms energy: -118.637731 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -15.527 Dist. restrs. and SS energy: 0.052 (S_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: 253 Temperature: 1.092857 Total energy: -206.794731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.794731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.823485 (E_RNA) where: Base-Base interactions energy: -103.650 where: short stacking energy: -76.482 Base-Backbone interact. energy: -0.204 local terms energy: -102.969695 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -13.289 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -189.707134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.707134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.722417 (E_RNA) where: Base-Base interactions energy: -88.480 where: short stacking energy: -61.159 Base-Backbone interact. energy: -0.457 local terms energy: -100.784539 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -10.111 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -137.701664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.701664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.787300 (E_RNA) where: Base-Base interactions energy: -60.693 where: short stacking energy: -34.763 Base-Backbone interact. energy: -0.524 local terms energy: -76.570157 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -4.752 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -134.218514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.218514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.057678 (E_RNA) where: Base-Base interactions energy: -45.623 where: short stacking energy: -43.578 Base-Backbone interact. energy: -0.207 local terms energy: -90.227858 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -2.377 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -107.871011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.871011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.560922 (E_RNA) where: Base-Base interactions energy: -41.140 where: short stacking energy: -31.938 Base-Backbone interact. energy: 2.671 local terms energy: -70.091929 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: 5.454 Dist. restrs. and SS energy: 0.690 (S_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: 254 Temperature: 0.900000 Total energy: -310.614582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.614582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.622435 (E_RNA) where: Base-Base interactions energy: -188.512 where: short stacking energy: -106.480 Base-Backbone interact. energy: -0.061 local terms energy: -122.049531 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -26.307 Dist. restrs. and SS energy: 0.008 (S_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: 254 Temperature: 0.964286 Total energy: -277.887852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.887852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.887852 (E_RNA) where: Base-Base interactions energy: -153.401 where: short stacking energy: -94.800 Base-Backbone interact. energy: 0.503 local terms energy: -124.989498 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -26.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -223.928431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.928431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.078077 (E_RNA) where: Base-Base interactions energy: -108.187 where: short stacking energy: -79.853 Base-Backbone interact. energy: -0.157 local terms energy: -115.734486 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -24.491 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -199.308570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.308570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.308570 (E_RNA) where: Base-Base interactions energy: -101.768 where: short stacking energy: -66.610 Base-Backbone interact. energy: -1.591 local terms energy: -95.950158 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -9.458 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -202.985456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.985456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.144276 (E_RNA) where: Base-Base interactions energy: -92.380 where: short stacking energy: -71.744 Base-Backbone interact. energy: 0.110 local terms energy: -110.873735 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -160.589289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.589289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.589289 (E_RNA) where: Base-Base interactions energy: -74.199 where: short stacking energy: -48.898 Base-Backbone interact. energy: -0.408 local terms energy: -85.982233 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -145.611505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.611505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.498623 (E_RNA) where: Base-Base interactions energy: -66.275 where: short stacking energy: -42.445 Base-Backbone interact. energy: -0.718 local terms energy: -79.504928 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -0.414 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -104.518991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.518991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.709450 (E_RNA) where: Base-Base interactions energy: -40.977 where: short stacking energy: -36.191 Base-Backbone interact. energy: 0.449 local terms energy: -67.181067 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: 7.907 Dist. restrs. and SS energy: 3.190 (S_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: 255 Temperature: 0.900000 Total energy: -323.529217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.529217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.550044 (E_RNA) where: Base-Base interactions energy: -194.054 where: short stacking energy: -113.274 Base-Backbone interact. energy: -0.027 local terms energy: -129.469446 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -28.420 Dist. restrs. and SS energy: 0.021 (S_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: 255 Temperature: 0.964286 Total energy: -286.973537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.973537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.973537 (E_RNA) where: Base-Base interactions energy: -160.331 where: short stacking energy: -95.625 Base-Backbone interact. energy: -0.129 local terms energy: -126.513040 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -201.210717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.210717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.267058 (E_RNA) where: Base-Base interactions energy: -89.446 where: short stacking energy: -58.657 Base-Backbone interact. energy: -0.448 local terms energy: -111.372730 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -10.849 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -201.492062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.492062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.665376 (E_RNA) where: Base-Base interactions energy: -86.568 where: short stacking energy: -64.625 Base-Backbone interact. energy: -0.188 local terms energy: -114.908732 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -20.076 Dist. restrs. and SS energy: 0.173 (S_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: 255 Temperature: 1.157143 Total energy: -196.799206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.799206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.799206 (E_RNA) where: Base-Base interactions energy: -104.301 where: short stacking energy: -72.525 Base-Backbone interact. energy: 0.073 local terms energy: -92.571651 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -15.625 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: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -144.497334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.497334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.576408 (E_RNA) where: Base-Base interactions energy: -64.589 where: short stacking energy: -37.161 Base-Backbone interact. energy: -0.704 local terms energy: -79.283479 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -2.763 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -133.848934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.848934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.331236 (E_RNA) where: Base-Base interactions energy: -44.944 where: short stacking energy: -33.842 Base-Backbone interact. energy: 0.241 local terms energy: -89.628722 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: 4.790 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -117.030619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.030619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.280944 (E_RNA) where: Base-Base interactions energy: -50.918 where: short stacking energy: -41.967 Base-Backbone interact. energy: 0.882 local terms energy: -68.244918 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: 5.650 Dist. restrs. and SS energy: 1.250 (S_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: 256 Temperature: 0.900000 Total energy: -308.773492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.773492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.850950 (E_RNA) where: Base-Base interactions energy: -180.838 where: short stacking energy: -102.230 Base-Backbone interact. energy: -0.125 local terms energy: -127.887895 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 0.077 (S_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: 256 Temperature: 0.964286 Total energy: -284.526238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.526238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.526238 (E_RNA) where: Base-Base interactions energy: -154.981 where: short stacking energy: -100.209 Base-Backbone interact. energy: -0.488 local terms energy: -129.057422 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -28.175 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: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -218.102174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.102174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.102174 (E_RNA) where: Base-Base interactions energy: -99.348 where: short stacking energy: -71.701 Base-Backbone interact. energy: -0.141 local terms energy: -118.612569 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -18.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -186.956315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.956315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.054675 (E_RNA) where: Base-Base interactions energy: -78.734 where: short stacking energy: -60.124 Base-Backbone interact. energy: -0.392 local terms energy: -107.928409 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -10.401 Dist. restrs. and SS energy: 0.098 (S_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: 256 Temperature: 1.157143 Total energy: -179.522500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.522500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.522500 (E_RNA) where: Base-Base interactions energy: -88.046 where: short stacking energy: -58.190 Base-Backbone interact. energy: -0.338 local terms energy: -91.138231 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -7.545 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -166.249812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.249812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.249812 (E_RNA) where: Base-Base interactions energy: -84.345 where: short stacking energy: -57.232 Base-Backbone interact. energy: -0.393 local terms energy: -81.511463 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -5.687 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: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -137.323752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.323752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.516415 (E_RNA) where: Base-Base interactions energy: -54.938 where: short stacking energy: -34.916 Base-Backbone interact. energy: 0.355 local terms energy: -85.933024 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -5.373 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -104.692196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.692196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.743367 (E_RNA) where: Base-Base interactions energy: -43.194 where: short stacking energy: -38.489 Base-Backbone interact. energy: -1.594 local terms energy: -64.955590 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -5.555 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: 5.392 Dist. restrs. and SS energy: 5.051 (S_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: 257 Temperature: 0.900000 Total energy: -311.888566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.888566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.013761 (E_RNA) where: Base-Base interactions energy: -173.329 where: short stacking energy: -108.074 Base-Backbone interact. energy: -0.453 local terms energy: -138.231739 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 0.125 (S_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: 0.964286 Total energy: -285.096737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.096737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.160065 (E_RNA) where: Base-Base interactions energy: -154.351 where: short stacking energy: -93.217 Base-Backbone interact. energy: -0.225 local terms energy: -130.583462 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -245.806079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.806079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.814272 (E_RNA) where: Base-Base interactions energy: -120.040 where: short stacking energy: -91.217 Base-Backbone interact. energy: -0.053 local terms energy: -125.721800 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 0.008 (S_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: 257 Temperature: 1.092857 Total energy: -201.359328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.359328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.376041 (E_RNA) where: Base-Base interactions energy: -96.379 where: short stacking energy: -76.921 Base-Backbone interact. energy: 0.026 local terms energy: -105.022413 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -15.630 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -198.294181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.294181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.629750 (E_RNA) where: Base-Base interactions energy: -90.136 where: short stacking energy: -71.844 Base-Backbone interact. energy: -0.382 local terms energy: -108.111869 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -147.816091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.816091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.816091 (E_RNA) where: Base-Base interactions energy: -63.499 where: short stacking energy: -41.093 Base-Backbone interact. energy: -0.472 local terms energy: -83.845207 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -5.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -121.412893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.412893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.332763 (E_RNA) where: Base-Base interactions energy: -46.946 where: short stacking energy: -39.929 Base-Backbone interact. energy: -0.650 local terms energy: -74.736155 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: 0.502 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -115.478729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.478729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.476365 (E_RNA) where: Base-Base interactions energy: -35.822 where: short stacking energy: -32.896 Base-Backbone interact. energy: 1.485 local terms energy: -84.140037 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: 3.648 Dist. restrs. and SS energy: 2.998 (S_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: 258 Temperature: 0.900000 Total energy: -293.235107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.235107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.253678 (E_RNA) where: Base-Base interactions energy: -171.293 where: short stacking energy: -100.039 Base-Backbone interact. energy: -0.443 local terms energy: -121.517651 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.019 (S_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: 258 Temperature: 0.964286 Total energy: -310.199568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.199568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.199568 (E_RNA) where: Base-Base interactions energy: -173.180 where: short stacking energy: -114.262 Base-Backbone interact. energy: -0.113 local terms energy: -136.907004 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -243.212043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.212043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.352261 (E_RNA) where: Base-Base interactions energy: -118.368 where: short stacking energy: -94.307 Base-Backbone interact. energy: 0.551 local terms energy: -125.535657 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 0.140 (S_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: 258 Temperature: 1.092857 Total energy: -195.451801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.451801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.529785 (E_RNA) where: Base-Base interactions energy: -93.827 where: short stacking energy: -60.909 Base-Backbone interact. energy: -1.929 local terms energy: -99.773576 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -9.975 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -184.721600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.721600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.727564 (E_RNA) where: Base-Base interactions energy: -92.050 where: short stacking energy: -62.644 Base-Backbone interact. energy: -0.195 local terms energy: -92.482570 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -6.712 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -156.338470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.338470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.353498 (E_RNA) where: Base-Base interactions energy: -75.078 where: short stacking energy: -51.234 Base-Backbone interact. energy: -0.261 local terms energy: -81.014624 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -6.321 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -145.440339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.440339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.433062 (E_RNA) where: Base-Base interactions energy: -57.748 where: short stacking energy: -47.257 Base-Backbone interact. energy: 1.785 local terms energy: -90.470497 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -2.676 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -119.405655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.405655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.423786 (E_RNA) where: Base-Base interactions energy: -55.896 where: short stacking energy: -25.392 Base-Backbone interact. energy: -0.414 local terms energy: -63.114400 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: 6.489 Dist. restrs. and SS energy: 0.018 (S_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: 259 Temperature: 0.900000 Total energy: -314.341775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.341775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.341775 (E_RNA) where: Base-Base interactions energy: -179.437 where: short stacking energy: -114.903 Base-Backbone interact. energy: -0.103 local terms energy: -134.801832 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -312.327680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.327680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.329057 (E_RNA) where: Base-Base interactions energy: -177.295 where: short stacking energy: -118.655 Base-Backbone interact. energy: -0.088 local terms energy: -134.946161 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -228.842684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.842684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.844305 (E_RNA) where: Base-Base interactions energy: -117.782 where: short stacking energy: -93.000 Base-Backbone interact. energy: -0.236 local terms energy: -110.827019 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -200.909627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.909627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.985621 (E_RNA) where: Base-Base interactions energy: -103.139 where: short stacking energy: -69.842 Base-Backbone interact. energy: -0.181 local terms energy: -97.665722 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -14.276 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -190.074667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.074667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.149448 (E_RNA) where: Base-Base interactions energy: -96.540 where: short stacking energy: -54.864 Base-Backbone interact. energy: -0.029 local terms energy: -93.579726 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -4.680 Dist. restrs. and SS energy: 0.075 (S_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: 259 Temperature: 1.221429 Total energy: -145.680822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.680822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.060270 (E_RNA) where: Base-Base interactions energy: -52.169 where: short stacking energy: -37.385 Base-Backbone interact. energy: -0.254 local terms energy: -94.636706 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -2.099 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -151.485649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.485649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.485649 (E_RNA) where: Base-Base interactions energy: -67.092 where: short stacking energy: -43.218 Base-Backbone interact. energy: -0.131 local terms energy: -84.262373 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: 0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -141.501897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.501897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.522116 (E_RNA) where: Base-Base interactions energy: -70.831 where: short stacking energy: -44.396 Base-Backbone interact. energy: 1.667 local terms energy: -72.358283 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: 0.551 Dist. restrs. and SS energy: 0.020 (S_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: -331.484372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.484372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.484372 (E_RNA) where: Base-Base interactions energy: -186.756 where: short stacking energy: -126.408 Base-Backbone interact. energy: -0.020 local terms energy: -144.708721 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.964286 Total energy: -297.142399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.142399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.142399 (E_RNA) where: Base-Base interactions energy: -163.673 where: short stacking energy: -100.278 Base-Backbone interact. energy: -0.914 local terms energy: -132.555511 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -28.969 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: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -237.504236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.504236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.564272 (E_RNA) where: Base-Base interactions energy: -116.188 where: short stacking energy: -81.312 Base-Backbone interact. energy: -0.171 local terms energy: -121.205546 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.092857 Total energy: -178.582573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.582573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.671982 (E_RNA) where: Base-Base interactions energy: -80.776 where: short stacking energy: -50.716 Base-Backbone interact. energy: 0.446 local terms energy: -98.341618 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -3.693 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -158.941903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.941903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.027427 (E_RNA) where: Base-Base interactions energy: -82.386 where: short stacking energy: -41.247 Base-Backbone interact. energy: -0.499 local terms energy: -76.142827 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -3.917 Dist. restrs. and SS energy: 0.086 (S_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: 260 Temperature: 1.221429 Total energy: -132.754298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.754298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.011764 (E_RNA) where: Base-Base interactions energy: -51.057 where: short stacking energy: -38.594 Base-Backbone interact. energy: -0.509 local terms energy: -82.446442 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: 1.423 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -164.840998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.840998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.847649 (E_RNA) where: Base-Base interactions energy: -78.244 where: short stacking energy: -56.237 Base-Backbone interact. energy: -0.103 local terms energy: -86.500861 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: 0.007 (S_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: 260 Temperature: 1.350000 Total energy: -140.144661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.144661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.144661 (E_RNA) where: Base-Base interactions energy: -68.907 where: short stacking energy: -44.508 Base-Backbone interact. energy: -0.562 local terms energy: -70.675716 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -0.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -331.796723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.796723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.796723 (E_RNA) where: Base-Base interactions energy: -189.631 where: short stacking energy: -125.453 Base-Backbone interact. energy: -0.038 local terms energy: -142.128010 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -289.989429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.989429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.026680 (E_RNA) where: Base-Base interactions energy: -163.024 where: short stacking energy: -108.456 Base-Backbone interact. energy: -0.042 local terms energy: -126.960760 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -229.247026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.247026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.279326 (E_RNA) where: Base-Base interactions energy: -116.105 where: short stacking energy: -93.741 Base-Backbone interact. energy: -0.158 local terms energy: -113.015675 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -183.730491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.730491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.730491 (E_RNA) where: Base-Base interactions energy: -90.239 where: short stacking energy: -49.539 Base-Backbone interact. energy: -0.378 local terms energy: -93.114046 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -0.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -186.287049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.287049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.479492 (E_RNA) where: Base-Base interactions energy: -85.994 where: short stacking energy: -59.561 Base-Backbone interact. energy: -1.269 local terms energy: -99.217233 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.221429 Total energy: -159.857547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.857547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.857547 (E_RNA) where: Base-Base interactions energy: -81.144 where: short stacking energy: -47.496 Base-Backbone interact. energy: -0.533 local terms energy: -78.180693 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: 0.501 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -134.219559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.219559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.663773 (E_RNA) where: Base-Base interactions energy: -64.591 where: short stacking energy: -38.038 Base-Backbone interact. energy: -0.352 local terms energy: -69.721159 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: 2.788 Dist. restrs. and SS energy: 0.444 (S_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: 261 Temperature: 1.350000 Total energy: -135.681378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.681378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.701642 (E_RNA) where: Base-Base interactions energy: -60.403 where: short stacking energy: -36.348 Base-Backbone interact. energy: 0.111 local terms energy: -75.409620 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: 2.581 Dist. restrs. and SS energy: 0.020 (S_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: 262 Temperature: 0.900000 Total energy: -312.988259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.988259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.996898 (E_RNA) where: Base-Base interactions energy: -176.274 where: short stacking energy: -119.515 Base-Backbone interact. energy: -0.075 local terms energy: -136.648060 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 0.009 (S_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: 0.964286 Total energy: -300.934786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.934786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.952222 (E_RNA) where: Base-Base interactions energy: -165.056 where: short stacking energy: -112.727 Base-Backbone interact. energy: -0.035 local terms energy: -135.861052 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -213.387978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.387978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.409189 (E_RNA) where: Base-Base interactions energy: -108.538 where: short stacking energy: -74.501 Base-Backbone interact. energy: -0.284 local terms energy: -104.587832 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -15.047 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.092857 Total energy: -203.618008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.618008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.899428 (E_RNA) where: Base-Base interactions energy: -94.028 where: short stacking energy: -73.660 Base-Backbone interact. energy: -0.114 local terms energy: -109.757312 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -19.092 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -175.163963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.163963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.173996 (E_RNA) where: Base-Base interactions energy: -92.760 where: short stacking energy: -62.569 Base-Backbone interact. energy: -0.823 local terms energy: -81.591144 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -158.430571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.430571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.430571 (E_RNA) where: Base-Base interactions energy: -73.975 where: short stacking energy: -34.235 Base-Backbone interact. energy: -0.392 local terms energy: -84.063577 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -1.710 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -125.079773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.079773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.452013 (E_RNA) where: Base-Base interactions energy: -54.689 where: short stacking energy: -31.080 Base-Backbone interact. energy: 0.574 local terms energy: -71.336965 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: 0.950 Dist. restrs. and SS energy: 0.372 (S_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: 262 Temperature: 1.350000 Total energy: -141.591364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.591364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.608828 (E_RNA) where: Base-Base interactions energy: -62.173 where: short stacking energy: -35.916 Base-Backbone interact. energy: 0.852 local terms energy: -80.288528 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: 1.555 Dist. restrs. and SS energy: 0.017 (S_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: 263 Temperature: 0.900000 Total energy: -301.072668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.072668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.072668 (E_RNA) where: Base-Base interactions energy: -176.864 where: short stacking energy: -109.536 Base-Backbone interact. energy: -0.117 local terms energy: -124.091607 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -320.145415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.145415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.145415 (E_RNA) where: Base-Base interactions energy: -184.453 where: short stacking energy: -126.595 Base-Backbone interact. energy: -0.007 local terms energy: -135.684847 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -37.255 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: 4 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -227.590756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.590756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.592372 (E_RNA) where: Base-Base interactions energy: -116.171 where: short stacking energy: -90.444 Base-Backbone interact. energy: -0.225 local terms energy: -111.196499 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -208.259485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.259485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.259485 (E_RNA) where: Base-Base interactions energy: -102.185 where: short stacking energy: -77.779 Base-Backbone interact. energy: 0.123 local terms energy: -106.197413 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -19.594 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: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.157143 Total energy: -188.302391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.302391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.348566 (E_RNA) where: Base-Base interactions energy: -101.042 where: short stacking energy: -73.122 Base-Backbone interact. energy: -0.226 local terms energy: -87.080708 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -14.367 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -155.111423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.111423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.137632 (E_RNA) where: Base-Base interactions energy: -71.569 where: short stacking energy: -40.192 Base-Backbone interact. energy: 0.366 local terms energy: -83.934362 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -8.006 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -12.473 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -126.632446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.632446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.871878 (E_RNA) where: Base-Base interactions energy: -48.805 where: short stacking energy: -41.239 Base-Backbone interact. energy: -0.199 local terms energy: -81.867526 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: 1.287 Dist. restrs. and SS energy: 4.239 (S_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: 1.350000 Total energy: -149.540555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.540555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.629350 (E_RNA) where: Base-Base interactions energy: -55.156 where: short stacking energy: -38.330 Base-Backbone interact. energy: -0.439 local terms energy: -94.034617 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 0.089 (S_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: 264 Temperature: 0.900000 Total energy: -305.227002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.227002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.227002 (E_RNA) where: Base-Base interactions energy: -173.474 where: short stacking energy: -103.059 Base-Backbone interact. energy: -0.042 local terms energy: -131.711092 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -26.088 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: 1 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -313.726407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.726407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.726407 (E_RNA) where: Base-Base interactions energy: -178.675 where: short stacking energy: -115.046 Base-Backbone interact. energy: 1.271 local terms energy: -136.322632 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -211.498155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.498155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.674154 (E_RNA) where: Base-Base interactions energy: -104.324 where: short stacking energy: -81.133 Base-Backbone interact. energy: 0.180 local terms energy: -107.529717 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -13.173 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.092857 Total energy: -212.815234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.815234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.854886 (E_RNA) where: Base-Base interactions energy: -109.478 where: short stacking energy: -76.955 Base-Backbone interact. energy: -0.481 local terms energy: -102.896428 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -16.305 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -191.396891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.396891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.396891 (E_RNA) where: Base-Base interactions energy: -91.123 where: short stacking energy: -62.733 Base-Backbone interact. energy: 0.999 local terms energy: -101.272211 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -13.925 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -177.340984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.340984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.377052 (E_RNA) where: Base-Base interactions energy: -87.201 where: short stacking energy: -63.713 Base-Backbone interact. energy: 0.188 local terms energy: -90.364023 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -157.149180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.149180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.479842 (E_RNA) where: Base-Base interactions energy: -70.687 where: short stacking energy: -56.009 Base-Backbone interact. energy: 0.113 local terms energy: -86.905866 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -103.013566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.013566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.434994 (E_RNA) where: Base-Base interactions energy: -24.071 where: short stacking energy: -21.880 Base-Backbone interact. energy: -0.528 local terms energy: -84.836042 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: 0.216 Dist. restrs. and SS energy: 6.421 (S_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: 265 Temperature: 0.900000 Total energy: -309.303537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.303537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.303537 (E_RNA) where: Base-Base interactions energy: -178.283 where: short stacking energy: -109.456 Base-Backbone interact. energy: -0.432 local terms energy: -130.588041 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -300.784504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.784504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.786014 (E_RNA) where: Base-Base interactions energy: -162.971 where: short stacking energy: -106.182 Base-Backbone interact. energy: -0.030 local terms energy: -137.785005 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -219.189740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.189740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.200776 (E_RNA) where: Base-Base interactions energy: -111.155 where: short stacking energy: -78.879 Base-Backbone interact. energy: -0.151 local terms energy: -107.894192 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -183.720809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.720809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.764084 (E_RNA) where: Base-Base interactions energy: -92.088 where: short stacking energy: -65.471 Base-Backbone interact. energy: -0.523 local terms energy: -91.153567 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -9.068 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -165.283194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.283194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.292719 (E_RNA) where: Base-Base interactions energy: -82.091 where: short stacking energy: -41.291 Base-Backbone interact. energy: -0.427 local terms energy: -82.774648 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -3.825 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -152.423110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.423110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.674064 (E_RNA) where: Base-Base interactions energy: -60.350 where: short stacking energy: -43.084 Base-Backbone interact. energy: 1.868 local terms energy: -94.192813 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -1.427 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -157.492241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.492241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.527429 (E_RNA) where: Base-Base interactions energy: -90.560 where: short stacking energy: -60.086 Base-Backbone interact. energy: -0.291 local terms energy: -66.676274 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -4.085 tors. eta vs tors. theta energy: -1.371 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -106.939503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.939503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.074427 (E_RNA) where: Base-Base interactions energy: -36.257 where: short stacking energy: -30.726 Base-Backbone interact. energy: -0.639 local terms energy: -78.178304 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -2.516 Dist. restrs. and SS energy: 8.135 (S_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: 266 Temperature: 0.900000 Total energy: -309.843920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.843920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.843920 (E_RNA) where: Base-Base interactions energy: -176.455 where: short stacking energy: -107.464 Base-Backbone interact. energy: 0.470 local terms energy: -133.859866 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -22.582 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: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -282.309950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.309950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.309950 (E_RNA) where: Base-Base interactions energy: -154.650 where: short stacking energy: -96.016 Base-Backbone interact. energy: 0.663 local terms energy: -128.322988 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -231.273345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.273345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.345928 (E_RNA) where: Base-Base interactions energy: -109.310 where: short stacking energy: -81.169 Base-Backbone interact. energy: -0.154 local terms energy: -121.882508 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -190.255541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.255541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.306436 (E_RNA) where: Base-Base interactions energy: -84.660 where: short stacking energy: -60.366 Base-Backbone interact. energy: -0.695 local terms energy: -104.951338 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -10.579 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -190.394568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.394568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.394568 (E_RNA) where: Base-Base interactions energy: -97.693 where: short stacking energy: -70.535 Base-Backbone interact. energy: -0.096 local terms energy: -92.604960 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -10.092 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: 7 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -171.558103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.558103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.558103 (E_RNA) where: Base-Base interactions energy: -80.567 where: short stacking energy: -52.775 Base-Backbone interact. energy: 0.153 local terms energy: -91.144286 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -9.776 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -196.557700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.557700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.660128 (E_RNA) where: Base-Base interactions energy: -97.896 where: short stacking energy: -73.320 Base-Backbone interact. energy: -0.130 local terms energy: -98.634379 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -13.363 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -129.083209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.083209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.424597 (E_RNA) where: Base-Base interactions energy: -43.624 where: short stacking energy: -42.774 Base-Backbone interact. energy: -0.243 local terms energy: -86.557473 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -8.801 Dist. restrs. and SS energy: 1.341 (S_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: 267 Temperature: 0.900000 Total energy: -307.126817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.126817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.126817 (E_RNA) where: Base-Base interactions energy: -185.242 where: short stacking energy: -101.261 Base-Backbone interact. energy: 0.180 local terms energy: -122.064919 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -21.678 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: 1 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -284.594464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.594464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.614152 (E_RNA) where: Base-Base interactions energy: -158.139 where: short stacking energy: -102.802 Base-Backbone interact. energy: -0.146 local terms energy: -126.329626 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -214.313397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.313397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.373699 (E_RNA) where: Base-Base interactions energy: -104.503 where: short stacking energy: -75.137 Base-Backbone interact. energy: -0.013 local terms energy: -109.857338 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -196.869670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.869670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.922734 (E_RNA) where: Base-Base interactions energy: -93.283 where: short stacking energy: -56.898 Base-Backbone interact. energy: -0.275 local terms energy: -103.365137 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -12.872 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -200.662897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.662897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.725991 (E_RNA) where: Base-Base interactions energy: -95.851 where: short stacking energy: -73.187 Base-Backbone interact. energy: -0.238 local terms energy: -104.637030 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -14.456 Dist. restrs. and SS energy: 0.063 (S_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: 1.221429 Total energy: -166.893756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.893756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.027224 (E_RNA) where: Base-Base interactions energy: -75.586 where: short stacking energy: -48.939 Base-Backbone interact. energy: -0.242 local terms energy: -91.199572 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -9.386 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -152.088871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.088871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.088871 (E_RNA) where: Base-Base interactions energy: -57.370 where: short stacking energy: -34.806 Base-Backbone interact. energy: -0.394 local terms energy: -94.324401 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: 2.060 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: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -112.540012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.540012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.821300 (E_RNA) where: Base-Base interactions energy: -40.790 where: short stacking energy: -20.470 Base-Backbone interact. energy: 0.045 local terms energy: -72.076085 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: 5.535 Dist. restrs. and SS energy: 0.281 (S_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: 268 Temperature: 0.900000 Total energy: -303.258034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.258034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.258034 (E_RNA) where: Base-Base interactions energy: -178.825 where: short stacking energy: -100.640 Base-Backbone interact. energy: -0.119 local terms energy: -124.313877 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -19.854 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: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -276.901910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.901910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.901910 (E_RNA) where: Base-Base interactions energy: -157.454 where: short stacking energy: -102.107 Base-Backbone interact. energy: -1.862 local terms energy: -117.585856 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -211.820315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.820315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.858392 (E_RNA) where: Base-Base interactions energy: -102.062 where: short stacking energy: -78.338 Base-Backbone interact. energy: -0.064 local terms energy: -109.732305 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -208.751917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.751917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.768873 (E_RNA) where: Base-Base interactions energy: -114.315 where: short stacking energy: -83.055 Base-Backbone interact. energy: 0.296 local terms energy: -94.750475 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -1.738 tors. eta vs tors. theta energy: -17.473 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -172.768985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.768985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.768985 (E_RNA) where: Base-Base interactions energy: -86.660 where: short stacking energy: -61.567 Base-Backbone interact. energy: -0.128 local terms energy: -85.980300 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -12.761 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -166.447503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.447503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.571584 (E_RNA) where: Base-Base interactions energy: -80.626 where: short stacking energy: -51.230 Base-Backbone interact. energy: -0.785 local terms energy: -85.159914 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -127.756105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.756105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.091978 (E_RNA) where: Base-Base interactions energy: -40.851 where: short stacking energy: -24.786 Base-Backbone interact. energy: -0.661 local terms energy: -86.580224 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: 1.258 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -134.116183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.116183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.120534 (E_RNA) where: Base-Base interactions energy: -51.015 where: short stacking energy: -34.807 Base-Backbone interact. energy: -0.286 local terms energy: -82.819389 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: 0.004 (S_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: 269 Temperature: 0.900000 Total energy: -290.581076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.581076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.607156 (E_RNA) where: Base-Base interactions energy: -158.653 where: short stacking energy: -91.973 Base-Backbone interact. energy: -0.464 local terms energy: -131.489621 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -273.456065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.456065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.553737 (E_RNA) where: Base-Base interactions energy: -162.334 where: short stacking energy: -101.405 Base-Backbone interact. energy: -0.113 local terms energy: -111.106423 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -217.426930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.426930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.426930 (E_RNA) where: Base-Base interactions energy: -100.203 where: short stacking energy: -76.439 Base-Backbone interact. energy: -0.225 local terms energy: -116.998869 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -17.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.092857 Total energy: -198.634191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.634191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.694223 (E_RNA) where: Base-Base interactions energy: -95.630 where: short stacking energy: -69.233 Base-Backbone interact. energy: -0.245 local terms energy: -102.819624 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -13.750 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -194.710187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.710187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.732796 (E_RNA) where: Base-Base interactions energy: -92.560 where: short stacking energy: -63.676 Base-Backbone interact. energy: -0.267 local terms energy: -101.905887 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -166.653215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.653215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.653215 (E_RNA) where: Base-Base interactions energy: -76.796 where: short stacking energy: -50.904 Base-Backbone interact. energy: -0.180 local terms energy: -89.677338 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -16.063 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: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -120.963922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.963922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.723220 (E_RNA) where: Base-Base interactions energy: -41.211 where: short stacking energy: -34.216 Base-Backbone interact. energy: -0.327 local terms energy: -84.186104 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -0.455 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -123.712598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.712598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.712598 (E_RNA) where: Base-Base interactions energy: -51.013 where: short stacking energy: -31.920 Base-Backbone interact. energy: -1.001 local terms energy: -71.698523 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: 6.099 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -304.900440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.900440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.937025 (E_RNA) where: Base-Base interactions energy: -179.200 where: short stacking energy: -98.789 Base-Backbone interact. energy: -0.165 local terms energy: -125.571739 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.037 (S_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: 270 Temperature: 0.964286 Total energy: -282.911161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.911161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.945099 (E_RNA) where: Base-Base interactions energy: -154.801 where: short stacking energy: -95.237 Base-Backbone interact. energy: -0.862 local terms energy: -127.282516 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -228.001966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.001966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.128639 (E_RNA) where: Base-Base interactions energy: -113.128 where: short stacking energy: -89.181 Base-Backbone interact. energy: -0.179 local terms energy: -114.821616 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -22.732 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.092857 Total energy: -201.582445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.582445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.670896 (E_RNA) where: Base-Base interactions energy: -91.913 where: short stacking energy: -65.966 Base-Backbone interact. energy: -0.252 local terms energy: -109.506400 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -199.515128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.515128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.550873 (E_RNA) where: Base-Base interactions energy: -89.364 where: short stacking energy: -67.802 Base-Backbone interact. energy: -0.398 local terms energy: -109.788533 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -16.367 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -157.970520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.970520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.988529 (E_RNA) where: Base-Base interactions energy: -65.948 where: short stacking energy: -46.195 Base-Backbone interact. energy: -0.545 local terms energy: -91.496270 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -10.171 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -146.876823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.876823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.442486 (E_RNA) where: Base-Base interactions energy: -61.849 where: short stacking energy: -40.232 Base-Backbone interact. energy: -0.391 local terms energy: -85.202242 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -108.249201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.249201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.846950 (E_RNA) where: Base-Base interactions energy: -39.001 where: short stacking energy: -19.226 Base-Backbone interact. energy: 0.307 local terms energy: -70.152928 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -0.138 Dist. restrs. and SS energy: 0.598 (S_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: 271 Temperature: 0.900000 Total energy: -303.175117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.175117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.191119 (E_RNA) where: Base-Base interactions energy: -182.769 where: short stacking energy: -106.275 Base-Backbone interact. energy: -2.096 local terms energy: -118.326411 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 0.016 (S_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: 271 Temperature: 0.964286 Total energy: -269.596060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.596060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.605577 (E_RNA) where: Base-Base interactions energy: -153.164 where: short stacking energy: -91.771 Base-Backbone interact. energy: 0.117 local terms energy: -116.558539 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -227.938840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.938840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.137765 (E_RNA) where: Base-Base interactions energy: -107.439 where: short stacking energy: -84.378 Base-Backbone interact. energy: 0.814 local terms energy: -121.512329 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -193.606122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.606122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.673781 (E_RNA) where: Base-Base interactions energy: -84.597 where: short stacking energy: -62.814 Base-Backbone interact. energy: -0.110 local terms energy: -108.967058 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -14.253 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -177.235602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.235602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.242642 (E_RNA) where: Base-Base interactions energy: -85.995 where: short stacking energy: -61.406 Base-Backbone interact. energy: -0.464 local terms energy: -90.783713 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -5.319 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -160.537438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.537438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.720625 (E_RNA) where: Base-Base interactions energy: -62.842 where: short stacking energy: -41.421 Base-Backbone interact. energy: 0.409 local terms energy: -98.287760 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -6.121 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -144.549654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.549654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.635427 (E_RNA) where: Base-Base interactions energy: -58.040 where: short stacking energy: -36.555 Base-Backbone interact. energy: 0.641 local terms energy: -87.237098 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -1.540 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -119.669096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.669096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.682925 (E_RNA) where: Base-Base interactions energy: -44.014 where: short stacking energy: -39.179 Base-Backbone interact. energy: -0.227 local terms energy: -77.442341 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -0.148 Dist. restrs. and SS energy: 2.014 (S_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: 272 Temperature: 0.900000 Total energy: -287.732500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.732500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.771276 (E_RNA) where: Base-Base interactions energy: -166.184 where: short stacking energy: -99.464 Base-Backbone interact. energy: -0.297 local terms energy: -121.290087 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 0.039 (S_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: 272 Temperature: 0.964286 Total energy: -260.703861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.703861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.751722 (E_RNA) where: Base-Base interactions energy: -137.852 where: short stacking energy: -78.814 Base-Backbone interact. energy: -1.045 local terms energy: -121.854701 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -206.796563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.796563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.886317 (E_RNA) where: Base-Base interactions energy: -97.362 where: short stacking energy: -71.096 Base-Backbone interact. energy: -0.484 local terms energy: -109.039795 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -10.627 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -216.620988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.620988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.680604 (E_RNA) where: Base-Base interactions energy: -101.554 where: short stacking energy: -76.548 Base-Backbone interact. energy: -0.209 local terms energy: -114.918135 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -188.142182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.142182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.159229 (E_RNA) where: Base-Base interactions energy: -85.403 where: short stacking energy: -64.400 Base-Backbone interact. energy: -0.800 local terms energy: -101.956751 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -12.157 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -154.681399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.681399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.099722 (E_RNA) where: Base-Base interactions energy: -56.279 where: short stacking energy: -47.092 Base-Backbone interact. energy: -0.656 local terms energy: -98.164598 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -5.691 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -121.334736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.334736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.052408 (E_RNA) where: Base-Base interactions energy: -41.959 where: short stacking energy: -40.677 Base-Backbone interact. energy: 3.051 local terms energy: -86.144657 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -1.889 Dist. restrs. and SS energy: 3.718 (S_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: 1.350000 Total energy: -149.000893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.000893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.015389 (E_RNA) where: Base-Base interactions energy: -67.335 where: short stacking energy: -37.618 Base-Backbone interact. energy: -0.061 local terms energy: -81.619354 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -5.298 Dist. restrs. and SS energy: 0.014 (S_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: 273 Temperature: 0.900000 Total energy: -290.992511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.992511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.050477 (E_RNA) where: Base-Base interactions energy: -174.618 where: short stacking energy: -112.108 Base-Backbone interact. energy: 0.255 local terms energy: -116.687834 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -29.057 Dist. restrs. and SS energy: 0.058 (S_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: 273 Temperature: 0.964286 Total energy: -274.306200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.306200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.306200 (E_RNA) where: Base-Base interactions energy: -163.262 where: short stacking energy: -93.845 Base-Backbone interact. energy: -0.202 local terms energy: -110.842330 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -179.956407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.956407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.956425 (E_RNA) where: Base-Base interactions energy: -79.092 where: short stacking energy: -56.365 Base-Backbone interact. energy: -0.101 local terms energy: -100.764294 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -20.442 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: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -180.975893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.975893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.260340 (E_RNA) where: Base-Base interactions energy: -86.601 where: short stacking energy: -61.688 Base-Backbone interact. energy: -0.486 local terms energy: -94.173499 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -5.237 Dist. restrs. and SS energy: 0.284 (S_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: 273 Temperature: 1.157143 Total energy: -182.575383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.575383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.575383 (E_RNA) where: Base-Base interactions energy: -83.400 where: short stacking energy: -58.330 Base-Backbone interact. energy: -0.057 local terms energy: -99.118511 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -11.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -182.765403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.765403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.899005 (E_RNA) where: Base-Base interactions energy: -82.935 where: short stacking energy: -54.402 Base-Backbone interact. energy: 0.529 local terms energy: -100.493574 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -12.361 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -127.621522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.621522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.935453 (E_RNA) where: Base-Base interactions energy: -43.219 where: short stacking energy: -43.420 Base-Backbone interact. energy: 0.970 local terms energy: -90.686395 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: 5.314 (S_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: 1.350000 Total energy: -129.241539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.241539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.404472 (E_RNA) where: Base-Base interactions energy: -55.246 where: short stacking energy: -35.166 Base-Backbone interact. energy: 0.730 local terms energy: -74.889156 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: 0.163 (S_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: 274 Temperature: 0.900000 Total energy: -309.294138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.294138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.578072 (E_RNA) where: Base-Base interactions energy: -174.778 where: short stacking energy: -113.625 Base-Backbone interact. energy: -0.747 local terms energy: -134.052917 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 0.284 (S_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: 274 Temperature: 0.964286 Total energy: -276.105554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.105554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.105554 (E_RNA) where: Base-Base interactions energy: -157.547 where: short stacking energy: -91.599 Base-Backbone interact. energy: -0.136 local terms energy: -118.422808 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -23.040 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: 4 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -211.824155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.824155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.864923 (E_RNA) where: Base-Base interactions energy: -99.165 where: short stacking energy: -68.161 Base-Backbone interact. energy: -0.303 local terms energy: -112.396993 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 0.041 (S_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: 274 Temperature: 1.092857 Total energy: -180.625604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.625604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.847461 (E_RNA) where: Base-Base interactions energy: -78.792 where: short stacking energy: -49.168 Base-Backbone interact. energy: -0.472 local terms energy: -101.583151 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -8.294 Dist. restrs. and SS energy: 0.222 (S_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: 274 Temperature: 1.157143 Total energy: -165.500446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.500446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.500446 (E_RNA) where: Base-Base interactions energy: -80.027 where: short stacking energy: -58.292 Base-Backbone interact. energy: 1.980 local terms energy: -87.453572 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -4.804 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -166.513488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.513488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.804660 (E_RNA) where: Base-Base interactions energy: -69.796 where: short stacking energy: -47.681 Base-Backbone interact. energy: -0.375 local terms energy: -96.633874 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -7.626 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -153.716692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.716692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.768264 (E_RNA) where: Base-Base interactions energy: -70.220 where: short stacking energy: -42.576 Base-Backbone interact. energy: -0.168 local terms energy: -83.381042 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -1.063 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -104.674353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.674353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.724873 (E_RNA) where: Base-Base interactions energy: -37.376 where: short stacking energy: -14.444 Base-Backbone interact. energy: -0.658 local terms energy: -66.691141 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: 9.840 Dist. restrs. and SS energy: 0.051 (S_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: 275 Temperature: 0.900000 Total energy: -303.236773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.236773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.243719 (E_RNA) where: Base-Base interactions energy: -173.302 where: short stacking energy: -115.971 Base-Backbone interact. energy: -0.119 local terms energy: -129.821902 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.007 (S_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: 275 Temperature: 0.964286 Total energy: -281.085471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.085471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.100667 (E_RNA) where: Base-Base interactions energy: -156.328 where: short stacking energy: -96.949 Base-Backbone interact. energy: 1.770 local terms energy: -126.542298 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -209.943524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.943524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.309739 (E_RNA) where: Base-Base interactions energy: -101.530 where: short stacking energy: -75.158 Base-Backbone interact. energy: -0.266 local terms energy: -108.514664 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -13.885 Dist. restrs. and SS energy: 0.366 (S_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: 275 Temperature: 1.092857 Total energy: -188.145933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.145933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.158347 (E_RNA) where: Base-Base interactions energy: -86.592 where: short stacking energy: -52.332 Base-Backbone interact. energy: -0.410 local terms energy: -101.156743 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -8.232 Dist. restrs. and SS energy: 0.012 (S_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: 275 Temperature: 1.157143 Total energy: -153.023382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.023382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.023786 (E_RNA) where: Base-Base interactions energy: -64.793 where: short stacking energy: -39.333 Base-Backbone interact. energy: 0.462 local terms energy: -88.692498 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: 2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -174.719398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.719398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.719398 (E_RNA) where: Base-Base interactions energy: -74.822 where: short stacking energy: -45.517 Base-Backbone interact. energy: 0.818 local terms energy: -100.716199 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -11.046 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: 3 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -150.499427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.499427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.604505 (E_RNA) where: Base-Base interactions energy: -68.974 where: short stacking energy: -37.033 Base-Backbone interact. energy: -0.120 local terms energy: -81.510715 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -0.670 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -114.088567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.088567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.421730 (E_RNA) where: Base-Base interactions energy: -25.464 where: short stacking energy: -21.917 Base-Backbone interact. energy: -0.641 local terms energy: -92.317241 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -1.223 Dist. restrs. and SS energy: 4.333 (S_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: 276 Temperature: 0.900000 Total energy: -275.354135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.354135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.354135 (E_RNA) where: Base-Base interactions energy: -152.026 where: short stacking energy: -97.093 Base-Backbone interact. energy: -0.233 local terms energy: -123.095236 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -300.230100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.230100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.242971 (E_RNA) where: Base-Base interactions energy: -168.810 where: short stacking energy: -107.194 Base-Backbone interact. energy: -0.390 local terms energy: -131.043032 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -205.983036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.983036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.983036 (E_RNA) where: Base-Base interactions energy: -102.975 where: short stacking energy: -67.815 Base-Backbone interact. energy: 2.141 local terms energy: -105.149055 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -14.342 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: 7 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -175.540290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.540290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.540290 (E_RNA) where: Base-Base interactions energy: -79.076 where: short stacking energy: -49.853 Base-Backbone interact. energy: -0.328 local terms energy: -96.136333 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -4.834 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -167.888821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.888821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.888821 (E_RNA) where: Base-Base interactions energy: -77.227 where: short stacking energy: -50.433 Base-Backbone interact. energy: -0.259 local terms energy: -90.402804 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -10.093 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: 6 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -174.823193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.823193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.823193 (E_RNA) where: Base-Base interactions energy: -81.346 where: short stacking energy: -50.139 Base-Backbone interact. energy: -0.211 local terms energy: -93.266229 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -3.436 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -114.045877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.045877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.647494 (E_RNA) where: Base-Base interactions energy: -41.697 where: short stacking energy: -34.184 Base-Backbone interact. energy: 1.082 local terms energy: -75.032769 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: 0.753 Dist. restrs. and SS energy: 1.602 (S_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: 276 Temperature: 1.350000 Total energy: -131.535363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.535363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.535363 (E_RNA) where: Base-Base interactions energy: -52.176 where: short stacking energy: -27.900 Base-Backbone interact. energy: 1.048 local terms energy: -80.407124 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: 0.209 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: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -272.609068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.609068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.628515 (E_RNA) where: Base-Base interactions energy: -137.446 where: short stacking energy: -91.580 Base-Backbone interact. energy: -0.751 local terms energy: -134.432093 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 0.019 (S_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: 277 Temperature: 0.964286 Total energy: -294.360910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.360910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.383923 (E_RNA) where: Base-Base interactions energy: -173.362 where: short stacking energy: -108.305 Base-Backbone interact. energy: -0.074 local terms energy: -120.948107 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -30.390 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -216.763331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.763331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.791337 (E_RNA) where: Base-Base interactions energy: -106.588 where: short stacking energy: -79.070 Base-Backbone interact. energy: 0.957 local terms energy: -111.160310 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -14.162 Dist. restrs. and SS energy: 0.028 (S_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: 277 Temperature: 1.092857 Total energy: -200.505337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.505337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.505337 (E_RNA) where: Base-Base interactions energy: -93.174 where: short stacking energy: -61.587 Base-Backbone interact. energy: 2.447 local terms energy: -109.778443 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -13.825 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: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -185.182290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.182290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.198222 (E_RNA) where: Base-Base interactions energy: -86.544 where: short stacking energy: -60.243 Base-Backbone interact. energy: -0.789 local terms energy: -97.864890 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -10.703 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -147.313910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.313910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.345572 (E_RNA) where: Base-Base interactions energy: -65.590 where: short stacking energy: -42.314 Base-Backbone interact. energy: 0.143 local terms energy: -81.898969 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -134.076321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.076321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.359047 (E_RNA) where: Base-Base interactions energy: -57.499 where: short stacking energy: -37.874 Base-Backbone interact. energy: -0.926 local terms energy: -75.933723 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: 1.920 Dist. restrs. and SS energy: 0.283 (S_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: 1.350000 Total energy: -106.723753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.723753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.820644 (E_RNA) where: Base-Base interactions energy: -57.633 where: short stacking energy: -34.216 Base-Backbone interact. energy: 1.117 local terms energy: -50.303973 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -9.074 flat angles P-C4'-P energy: 4.060 tors. eta vs tors. theta energy: 2.081 Dist. restrs. and SS energy: 0.097 (S_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: 278 Temperature: 0.900000 Total energy: -303.163771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.163771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.179548 (E_RNA) where: Base-Base interactions energy: -169.653 where: short stacking energy: -103.705 Base-Backbone interact. energy: -0.085 local terms energy: -133.442250 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 0.016 (S_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: 278 Temperature: 0.964286 Total energy: -282.647698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.647698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.647698 (E_RNA) where: Base-Base interactions energy: -159.677 where: short stacking energy: -102.696 Base-Backbone interact. energy: -0.826 local terms energy: -122.144787 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -213.952180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.952180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.960887 (E_RNA) where: Base-Base interactions energy: -108.374 where: short stacking energy: -76.894 Base-Backbone interact. energy: 0.381 local terms energy: -105.967286 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -13.978 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -190.496696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.496696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.496696 (E_RNA) where: Base-Base interactions energy: -83.710 where: short stacking energy: -57.980 Base-Backbone interact. energy: -0.209 local terms energy: -106.577487 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -10.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -183.728463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.728463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.798289 (E_RNA) where: Base-Base interactions energy: -101.791 where: short stacking energy: -72.762 Base-Backbone interact. energy: 0.062 local terms energy: -82.068958 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -8.874 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -176.947800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.947800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.083974 (E_RNA) where: Base-Base interactions energy: -83.506 where: short stacking energy: -58.217 Base-Backbone interact. energy: -0.385 local terms energy: -93.192558 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -9.644 Dist. restrs. and SS energy: 0.136 (S_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: 1.285714 Total energy: -151.224976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.224976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.588870 (E_RNA) where: Base-Base interactions energy: -61.875 where: short stacking energy: -49.039 Base-Backbone interact. energy: -0.187 local terms energy: -89.527074 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -5.285 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -138.372769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.372769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.477155 (E_RNA) where: Base-Base interactions energy: -56.617 where: short stacking energy: -38.837 Base-Backbone interact. energy: -0.488 local terms energy: -81.372466 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: 2.037 Dist. restrs. and SS energy: 0.104 (S_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: 279 Temperature: 0.900000 Total energy: -305.206658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.206658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.378382 (E_RNA) where: Base-Base interactions energy: -168.863 where: short stacking energy: -113.881 Base-Backbone interact. energy: -0.127 local terms energy: -136.388536 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.964286 Total energy: -283.496427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.496427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.520246 (E_RNA) where: Base-Base interactions energy: -162.130 where: short stacking energy: -107.550 Base-Backbone interact. energy: -0.070 local terms energy: -121.320420 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -29.797 Dist. restrs. and SS energy: 0.024 (S_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: 279 Temperature: 1.028571 Total energy: -234.080316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.080316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.080316 (E_RNA) where: Base-Base interactions energy: -119.656 where: short stacking energy: -93.799 Base-Backbone interact. energy: -0.211 local terms energy: -114.213669 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -22.247 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -207.996314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.996314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.077125 (E_RNA) where: Base-Base interactions energy: -107.183 where: short stacking energy: -75.710 Base-Backbone interact. energy: -0.359 local terms energy: -100.534586 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -13.204 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -197.375607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.375607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.375607 (E_RNA) where: Base-Base interactions energy: -92.967 where: short stacking energy: -68.711 Base-Backbone interact. energy: -0.365 local terms energy: -104.043080 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -12.149 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: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -160.202134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.202134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.219968 (E_RNA) where: Base-Base interactions energy: -68.340 where: short stacking energy: -46.247 Base-Backbone interact. energy: -0.323 local terms energy: -91.556769 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.018 (S_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: 1.285714 Total energy: -132.248237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.248237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.867276 (E_RNA) where: Base-Base interactions energy: -51.375 where: short stacking energy: -36.315 Base-Backbone interact. energy: 1.775 local terms energy: -83.267138 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -2.369 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -128.309978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.309978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.650900 (E_RNA) where: Base-Base interactions energy: -61.433 where: short stacking energy: -40.486 Base-Backbone interact. energy: -0.531 local terms energy: -66.686021 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -4.651 tors. eta vs tors. theta energy: -0.115 Dist. restrs. and SS energy: 0.341 (S_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: 280 Temperature: 0.900000 Total energy: -296.274151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.274151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.274151 (E_RNA) where: Base-Base interactions energy: -165.665 where: short stacking energy: -104.903 Base-Backbone interact. energy: -0.344 local terms energy: -130.264511 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -289.641860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.641860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.644864 (E_RNA) where: Base-Base interactions energy: -162.850 where: short stacking energy: -103.609 Base-Backbone interact. energy: -0.550 local terms energy: -126.244772 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.003 (S_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: 280 Temperature: 1.028571 Total energy: -234.759334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.759334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.759334 (E_RNA) where: Base-Base interactions energy: -118.091 where: short stacking energy: -88.421 Base-Backbone interact. energy: -0.330 local terms energy: -116.338085 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -25.647 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: 8 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -195.555311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.555311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.575359 (E_RNA) where: Base-Base interactions energy: -102.993 where: short stacking energy: -58.315 Base-Backbone interact. energy: -0.262 local terms energy: -92.319915 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -181.993402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.993402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.065701 (E_RNA) where: Base-Base interactions energy: -92.918 where: short stacking energy: -69.902 Base-Backbone interact. energy: -0.276 local terms energy: -88.871606 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -8.627 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -183.977885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.977885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.135894 (E_RNA) where: Base-Base interactions energy: -87.043 where: short stacking energy: -62.952 Base-Backbone interact. energy: -0.609 local terms energy: -96.484593 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -11.931 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -163.563215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.563215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.563215 (E_RNA) where: Base-Base interactions energy: -81.146 where: short stacking energy: -55.035 Base-Backbone interact. energy: -0.210 local terms energy: -82.207431 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -8.910 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -14.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -115.271816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.271816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.357326 (E_RNA) where: Base-Base interactions energy: -47.631 where: short stacking energy: -27.772 Base-Backbone interact. energy: 3.423 local terms energy: -71.148625 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: 10.552 Dist. restrs. and SS energy: 0.086 (S_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: 281 Temperature: 0.900000 Total energy: -305.846289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.846289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.846289 (E_RNA) where: Base-Base interactions energy: -170.953 where: short stacking energy: -110.756 Base-Backbone interact. energy: -0.259 local terms energy: -134.634449 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -31.164 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: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.964286 Total energy: -283.021189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.021189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.057556 (E_RNA) where: Base-Base interactions energy: -159.744 where: short stacking energy: -93.770 Base-Backbone interact. energy: -0.152 local terms energy: -123.161568 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.036 (S_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: 281 Temperature: 1.028571 Total energy: -242.221135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.221135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.221135 (E_RNA) where: Base-Base interactions energy: -124.996 where: short stacking energy: -90.335 Base-Backbone interact. energy: -0.188 local terms energy: -117.037095 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -22.079 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: 281 Temperature: 1.092857 Total energy: -201.768132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.768132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.795036 (E_RNA) where: Base-Base interactions energy: -99.034 where: short stacking energy: -72.082 Base-Backbone interact. energy: 1.093 local terms energy: -103.854000 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -13.483 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -196.724714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.724714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.724714 (E_RNA) where: Base-Base interactions energy: -88.870 where: short stacking energy: -50.724 Base-Backbone interact. energy: -0.279 local terms energy: -107.576101 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -10.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -176.323786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.323786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.371216 (E_RNA) where: Base-Base interactions energy: -86.976 where: short stacking energy: -52.087 Base-Backbone interact. energy: 1.641 local terms energy: -91.036701 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -9.655 Dist. restrs. and SS energy: 0.047 (S_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: 281 Temperature: 1.285714 Total energy: -156.257821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.257821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.262860 (E_RNA) where: Base-Base interactions energy: -76.456 where: short stacking energy: -51.740 Base-Backbone interact. energy: 2.374 local terms energy: -82.181491 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -4.183 Dist. restrs. and SS energy: 0.005 (S_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: 1.350000 Total energy: -145.446838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.446838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.446838 (E_RNA) where: Base-Base interactions energy: -73.576 where: short stacking energy: -37.288 Base-Backbone interact. energy: -0.330 local terms energy: -71.540767 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: 2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -308.954640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.954640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.954640 (E_RNA) where: Base-Base interactions energy: -167.491 where: short stacking energy: -111.663 Base-Backbone interact. energy: -0.304 local terms energy: -141.159931 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -277.932222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.932222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.983110 (E_RNA) where: Base-Base interactions energy: -160.949 where: short stacking energy: -92.253 Base-Backbone interact. energy: -0.181 local terms energy: -116.852797 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -29.841 Dist. restrs. and SS energy: 0.051 (S_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: 282 Temperature: 1.028571 Total energy: -214.694856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.694856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.772462 (E_RNA) where: Base-Base interactions energy: -106.026 where: short stacking energy: -67.690 Base-Backbone interact. energy: 0.062 local terms energy: -108.808016 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -15.622 Dist. restrs. and SS energy: 0.078 (S_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: 282 Temperature: 1.092857 Total energy: -186.202887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.202887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.311113 (E_RNA) where: Base-Base interactions energy: -87.119 where: short stacking energy: -57.849 Base-Backbone interact. energy: 0.350 local terms energy: -99.542472 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -9.260 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -212.684470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.684470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.684470 (E_RNA) where: Base-Base interactions energy: -108.104 where: short stacking energy: -76.956 Base-Backbone interact. energy: -0.240 local terms energy: -104.341027 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -198.833189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.833189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.833189 (E_RNA) where: Base-Base interactions energy: -98.209 where: short stacking energy: -68.568 Base-Backbone interact. energy: -0.203 local terms energy: -100.420785 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -13.737 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: 4 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -149.944569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.944569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.944569 (E_RNA) where: Base-Base interactions energy: -68.922 where: short stacking energy: -42.237 Base-Backbone interact. energy: -0.209 local terms energy: -80.814026 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -3.936 tors. eta vs tors. theta energy: -2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -126.907697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.907697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.911382 (E_RNA) where: Base-Base interactions energy: -56.475 where: short stacking energy: -24.901 Base-Backbone interact. energy: -1.054 local terms energy: -69.382626 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: 4.314 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -306.491885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.491885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.495321 (E_RNA) where: Base-Base interactions energy: -168.506 where: short stacking energy: -113.871 Base-Backbone interact. energy: -1.649 local terms energy: -136.340903 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -248.872743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.872743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.878052 (E_RNA) where: Base-Base interactions energy: -123.574 where: short stacking energy: -93.396 Base-Backbone interact. energy: -0.013 local terms energy: -125.291359 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 0.005 (S_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: 283 Temperature: 1.028571 Total energy: -271.004845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.004845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.004845 (E_RNA) where: Base-Base interactions energy: -155.043 where: short stacking energy: -94.159 Base-Backbone interact. energy: -0.182 local terms energy: -115.779165 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -195.653854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.653854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.671501 (E_RNA) where: Base-Base interactions energy: -82.948 where: short stacking energy: -57.230 Base-Backbone interact. energy: -0.367 local terms energy: -112.356714 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 0.018 (S_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: 1.157143 Total energy: -186.250914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.250914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.250914 (E_RNA) where: Base-Base interactions energy: -88.027 where: short stacking energy: -60.728 Base-Backbone interact. energy: -0.287 local terms energy: -97.937640 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -10.773 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -158.308202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.308202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.365280 (E_RNA) where: Base-Base interactions energy: -68.583 where: short stacking energy: -44.298 Base-Backbone interact. energy: -0.051 local terms energy: -89.731761 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -2.786 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -130.499247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.499247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.539063 (E_RNA) where: Base-Base interactions energy: -61.207 where: short stacking energy: -36.797 Base-Backbone interact. energy: 2.828 local terms energy: -72.160313 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: 3.543 Dist. restrs. and SS energy: 0.040 (S_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: 283 Temperature: 1.350000 Total energy: -149.015647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.015647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.112103 (E_RNA) where: Base-Base interactions energy: -64.669 where: short stacking energy: -40.085 Base-Backbone interact. energy: -0.473 local terms energy: -83.969441 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -1.966 Dist. restrs. and SS energy: 0.096 (S_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: 284 Temperature: 0.900000 Total energy: -290.351955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.351955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.393081 (E_RNA) where: Base-Base interactions energy: -156.078 where: short stacking energy: -103.306 Base-Backbone interact. energy: -0.308 local terms energy: -134.007575 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -235.537986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.537986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.874877 (E_RNA) where: Base-Base interactions energy: -113.567 where: short stacking energy: -89.152 Base-Backbone interact. energy: 0.556 local terms energy: -122.863485 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: 0.337 (S_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: 284 Temperature: 1.028571 Total energy: -274.113359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.113359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.113359 (E_RNA) where: Base-Base interactions energy: -158.697 where: short stacking energy: -101.685 Base-Backbone interact. energy: 0.881 local terms energy: -116.297215 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -203.818322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.818322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.818322 (E_RNA) where: Base-Base interactions energy: -100.373 where: short stacking energy: -68.309 Base-Backbone interact. energy: -0.941 local terms energy: -102.504466 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -168.510398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.510398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.858595 (E_RNA) where: Base-Base interactions energy: -83.735 where: short stacking energy: -67.308 Base-Backbone interact. energy: -0.328 local terms energy: -84.795879 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -164.293277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.293277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.438167 (E_RNA) where: Base-Base interactions energy: -59.482 where: short stacking energy: -39.403 Base-Backbone interact. energy: -0.454 local terms energy: -104.502589 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -5.493 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -151.672988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.672988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.672988 (E_RNA) where: Base-Base interactions energy: -66.684 where: short stacking energy: -43.097 Base-Backbone interact. energy: -0.420 local terms energy: -84.569576 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -13.840 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: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -140.084272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.084272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.084272 (E_RNA) where: Base-Base interactions energy: -53.335 where: short stacking energy: -38.983 Base-Backbone interact. energy: 3.315 local terms energy: -90.063700 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -5.048 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: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -288.693227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.693227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.712460 (E_RNA) where: Base-Base interactions energy: -169.522 where: short stacking energy: -106.958 Base-Backbone interact. energy: -0.320 local terms energy: -118.871346 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 0.019 (S_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: 285 Temperature: 0.964286 Total energy: -262.878222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.878222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.902191 (E_RNA) where: Base-Base interactions energy: -150.427 where: short stacking energy: -89.194 Base-Backbone interact. energy: -0.150 local terms energy: -112.324688 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -19.495 Dist. restrs. and SS energy: 0.024 (S_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: 285 Temperature: 1.028571 Total energy: -235.122333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.122333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.135921 (E_RNA) where: Base-Base interactions energy: -110.163 where: short stacking energy: -86.526 Base-Backbone interact. energy: 0.017 local terms energy: -124.990020 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -172.016685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.016685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.049528 (E_RNA) where: Base-Base interactions energy: -85.867 where: short stacking energy: -47.479 Base-Backbone interact. energy: -0.523 local terms energy: -85.659785 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -3.425 Dist. restrs. and SS energy: 0.033 (S_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: 1.157143 Total energy: -165.288790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.288790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.288790 (E_RNA) where: Base-Base interactions energy: -86.115 where: short stacking energy: -53.575 Base-Backbone interact. energy: -0.138 local terms energy: -79.036017 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -150.769773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.769773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.806441 (E_RNA) where: Base-Base interactions energy: -64.160 where: short stacking energy: -39.670 Base-Backbone interact. energy: 0.003 local terms energy: -86.648900 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -3.800 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -144.190752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.190752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.249651 (E_RNA) where: Base-Base interactions energy: -58.093 where: short stacking energy: -36.182 Base-Backbone interact. energy: -0.150 local terms energy: -86.006298 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 0.059 (S_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: 285 Temperature: 1.350000 Total energy: -147.374729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.374729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.379128 (E_RNA) where: Base-Base interactions energy: -66.315 where: short stacking energy: -43.950 Base-Backbone interact. energy: -0.217 local terms energy: -80.847475 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -6.798 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -293.411090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.411090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.411090 (E_RNA) where: Base-Base interactions energy: -171.996 where: short stacking energy: -109.564 Base-Backbone interact. energy: -0.706 local terms energy: -120.708797 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.964286 Total energy: -277.032478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.032478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.057158 (E_RNA) where: Base-Base interactions energy: -162.756 where: short stacking energy: -105.328 Base-Backbone interact. energy: -0.045 local terms energy: -114.255999 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.025 (S_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: 286 Temperature: 1.028571 Total energy: -229.694773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.694773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.706286 (E_RNA) where: Base-Base interactions energy: -108.567 where: short stacking energy: -88.176 Base-Backbone interact. energy: 0.802 local terms energy: -121.941619 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -177.542270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.542270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.574124 (E_RNA) where: Base-Base interactions energy: -82.475 where: short stacking energy: -55.252 Base-Backbone interact. energy: -0.295 local terms energy: -94.803819 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -7.834 Dist. restrs. and SS energy: 0.032 (S_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: 1.157143 Total energy: -173.461484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.461484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.461484 (E_RNA) where: Base-Base interactions energy: -90.784 where: short stacking energy: -54.818 Base-Backbone interact. energy: -0.336 local terms energy: -82.341457 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -8.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -161.116025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.116025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.116025 (E_RNA) where: Base-Base interactions energy: -79.945 where: short stacking energy: -51.075 Base-Backbone interact. energy: -0.102 local terms energy: -81.068995 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -166.151395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.151395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.275326 (E_RNA) where: Base-Base interactions energy: -71.482 where: short stacking energy: -50.264 Base-Backbone interact. energy: -0.041 local terms energy: -94.752177 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -6.821 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -139.417348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.417348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.811358 (E_RNA) where: Base-Base interactions energy: -57.058 where: short stacking energy: -40.978 Base-Backbone interact. energy: -0.281 local terms energy: -83.472278 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -5.239 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -304.311507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.311507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.311507 (E_RNA) where: Base-Base interactions energy: -169.635 where: short stacking energy: -106.737 Base-Backbone interact. energy: -0.047 local terms energy: -134.629494 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -31.120 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: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.964286 Total energy: -278.376671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.376671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.461681 (E_RNA) where: Base-Base interactions energy: -156.595 where: short stacking energy: -104.364 Base-Backbone interact. energy: -0.270 local terms energy: -121.596495 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -23.575 Dist. restrs. and SS energy: 0.085 (S_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: 287 Temperature: 1.028571 Total energy: -238.712248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.712248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.712248 (E_RNA) where: Base-Base interactions energy: -120.817 where: short stacking energy: -90.184 Base-Backbone interact. energy: -0.021 local terms energy: -117.874003 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -189.048990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.048990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.048990 (E_RNA) where: Base-Base interactions energy: -93.210 where: short stacking energy: -67.444 Base-Backbone interact. energy: -0.352 local terms energy: -95.487127 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -6.790 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: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -167.246840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.246840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.261316 (E_RNA) where: Base-Base interactions energy: -73.972 where: short stacking energy: -43.854 Base-Backbone interact. energy: -0.476 local terms energy: -92.814286 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: 0.683 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -167.763345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.763345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.763345 (E_RNA) where: Base-Base interactions energy: -74.306 where: short stacking energy: -49.354 Base-Backbone interact. energy: 0.006 local terms energy: -93.462919 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -9.524 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: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -181.745515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.745515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.768746 (E_RNA) where: Base-Base interactions energy: -87.794 where: short stacking energy: -62.612 Base-Backbone interact. energy: -0.345 local terms energy: -93.629989 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -11.532 Dist. restrs. and SS energy: 0.023 (S_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: 287 Temperature: 1.350000 Total energy: -134.574317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.574317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.204933 (E_RNA) where: Base-Base interactions energy: -51.960 where: short stacking energy: -44.843 Base-Backbone interact. energy: -0.324 local terms energy: -83.920185 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -2.575 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -309.751786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.751786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.751786 (E_RNA) where: Base-Base interactions energy: -182.474 where: short stacking energy: -114.779 Base-Backbone interact. energy: -0.366 local terms energy: -126.910869 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.964286 Total energy: -298.054881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.054881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.195188 (E_RNA) where: Base-Base interactions energy: -171.414 where: short stacking energy: -105.980 Base-Backbone interact. energy: -0.045 local terms energy: -126.736586 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -33.046 Dist. restrs. and SS energy: 0.140 (S_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: 1.028571 Total energy: -211.151427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.151427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.161356 (E_RNA) where: Base-Base interactions energy: -99.935 where: short stacking energy: -70.987 Base-Backbone interact. energy: -0.381 local terms energy: -110.845326 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -13.810 Dist. restrs. and SS energy: 0.010 (S_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: 288 Temperature: 1.092857 Total energy: -220.190913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.190913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.209672 (E_RNA) where: Base-Base interactions energy: -103.501 where: short stacking energy: -80.082 Base-Backbone interact. energy: -0.023 local terms energy: -116.686113 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -168.256484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.256484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.279872 (E_RNA) where: Base-Base interactions energy: -76.705 where: short stacking energy: -56.686 Base-Backbone interact. energy: -0.196 local terms energy: -91.379275 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -3.140 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -165.819069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.819069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.960142 (E_RNA) where: Base-Base interactions energy: -67.570 where: short stacking energy: -54.277 Base-Backbone interact. energy: -1.527 local terms energy: -96.862698 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -13.173 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -193.482184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.482184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.506068 (E_RNA) where: Base-Base interactions energy: -84.149 where: short stacking energy: -55.461 Base-Backbone interact. energy: -0.197 local terms energy: -109.159839 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -14.462 Dist. restrs. and SS energy: 0.024 (S_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: 288 Temperature: 1.350000 Total energy: -125.854237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.854237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.952359 (E_RNA) where: Base-Base interactions energy: -62.380 where: short stacking energy: -43.469 Base-Backbone interact. energy: 0.281 local terms energy: -63.852847 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: 0.060 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -285.345512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.345512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.345512 (E_RNA) where: Base-Base interactions energy: -161.044 where: short stacking energy: -93.208 Base-Backbone interact. energy: 1.477 local terms energy: -125.778200 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.964286 Total energy: -308.964401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.964401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.991390 (E_RNA) where: Base-Base interactions energy: -174.908 where: short stacking energy: -118.519 Base-Backbone interact. energy: -0.118 local terms energy: -133.964922 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.027 (S_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: 1.028571 Total energy: -188.139839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.139839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.139839 (E_RNA) where: Base-Base interactions energy: -95.113 where: short stacking energy: -54.092 Base-Backbone interact. energy: 0.285 local terms energy: -93.311292 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -7.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -178.131828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.131828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.161861 (E_RNA) where: Base-Base interactions energy: -83.087 where: short stacking energy: -56.352 Base-Backbone interact. energy: -0.357 local terms energy: -94.718236 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.030 (S_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: 289 Temperature: 1.157143 Total energy: -166.236270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.236270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.243911 (E_RNA) where: Base-Base interactions energy: -80.278 where: short stacking energy: -44.900 Base-Backbone interact. energy: -0.547 local terms energy: -85.418283 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: 5.320 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -177.201818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.201818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.201818 (E_RNA) where: Base-Base interactions energy: -82.600 where: short stacking energy: -47.300 Base-Backbone interact. energy: -0.273 local terms energy: -94.329056 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -13.515 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -141.429034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.429034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.526376 (E_RNA) where: Base-Base interactions energy: -64.328 where: short stacking energy: -36.622 Base-Backbone interact. energy: -0.333 local terms energy: -76.866027 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: 4.622 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -129.447646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.447646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.756670 (E_RNA) where: Base-Base interactions energy: -52.851 where: short stacking energy: -36.254 Base-Backbone interact. energy: 0.633 local terms energy: -77.538386 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -11.836 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -0.852 Dist. restrs. and SS energy: 0.309 (S_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: 290 Temperature: 0.900000 Total energy: -305.295331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.295331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.303036 (E_RNA) where: Base-Base interactions energy: -170.888 where: short stacking energy: -114.137 Base-Backbone interact. energy: -0.051 local terms energy: -134.364054 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 0.008 (S_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: 290 Temperature: 0.964286 Total energy: -273.922006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.922006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.283764 (E_RNA) where: Base-Base interactions energy: -152.093 where: short stacking energy: -85.984 Base-Backbone interact. energy: 0.415 local terms energy: -122.606132 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -19.884 Dist. restrs. and SS energy: 0.362 (S_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: 290 Temperature: 1.028571 Total energy: -193.441944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.441944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.441944 (E_RNA) where: Base-Base interactions energy: -91.082 where: short stacking energy: -50.309 Base-Backbone interact. energy: 0.632 local terms energy: -102.992374 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -189.136860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.136860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.215747 (E_RNA) where: Base-Base interactions energy: -81.364 where: short stacking energy: -59.243 Base-Backbone interact. energy: -0.375 local terms energy: -107.476655 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 0.079 (S_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: 290 Temperature: 1.157143 Total energy: -167.449718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.449718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.475912 (E_RNA) where: Base-Base interactions energy: -79.109 where: short stacking energy: -44.734 Base-Backbone interact. energy: -0.404 local terms energy: -87.962397 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -5.938 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.221429 Total energy: -153.444987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.444987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.580737 (E_RNA) where: Base-Base interactions energy: -80.120 where: short stacking energy: -41.856 Base-Backbone interact. energy: -0.877 local terms energy: -72.583034 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -1.213 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -132.043009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.043009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.151789 (E_RNA) where: Base-Base interactions energy: -50.549 where: short stacking energy: -44.053 Base-Backbone interact. energy: 0.670 local terms energy: -83.272756 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -5.801 Dist. restrs. and SS energy: 1.109 (S_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: 1.350000 Total energy: -127.808269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.808269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.123922 (E_RNA) where: Base-Base interactions energy: -41.584 where: short stacking energy: -39.446 Base-Backbone interact. energy: 0.139 local terms energy: -88.678948 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -0.867 Dist. restrs. and SS energy: 2.316 (S_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: 291 Temperature: 0.900000 Total energy: -300.693198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.693198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.693198 (E_RNA) where: Base-Base interactions energy: -160.341 where: short stacking energy: -100.353 Base-Backbone interact. energy: 0.326 local terms energy: -140.678481 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -272.566692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.566692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.607465 (E_RNA) where: Base-Base interactions energy: -161.677 where: short stacking energy: -92.573 Base-Backbone interact. energy: -0.297 local terms energy: -110.633735 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -21.721 Dist. restrs. and SS energy: 0.041 (S_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: 291 Temperature: 1.028571 Total energy: -210.189048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.189048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.284580 (E_RNA) where: Base-Base interactions energy: -91.638 where: short stacking energy: -63.418 Base-Backbone interact. energy: -0.190 local terms energy: -118.456559 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -13.331 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -198.568997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.568997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.627034 (E_RNA) where: Base-Base interactions energy: -93.984 where: short stacking energy: -65.567 Base-Backbone interact. energy: 0.286 local terms energy: -104.928600 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 0.058 (S_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: 291 Temperature: 1.157143 Total energy: -149.421730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.421730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.528538 (E_RNA) where: Base-Base interactions energy: -64.811 where: short stacking energy: -49.386 Base-Backbone interact. energy: -1.073 local terms energy: -83.644615 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -4.238 Dist. restrs. and SS energy: 0.107 (S_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: 291 Temperature: 1.221429 Total energy: -178.524262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.524262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.524262 (E_RNA) where: Base-Base interactions energy: -85.570 where: short stacking energy: -57.275 Base-Backbone interact. energy: -0.215 local terms energy: -92.739069 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -10.874 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -135.353377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.353377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.855645 (E_RNA) where: Base-Base interactions energy: -61.680 where: short stacking energy: -43.617 Base-Backbone interact. energy: -0.292 local terms energy: -74.883612 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -3.440 tors. eta vs tors. theta energy: -5.257 Dist. restrs. and SS energy: 1.502 (S_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: 291 Temperature: 1.350000 Total energy: -128.072131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.072131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.252078 (E_RNA) where: Base-Base interactions energy: -48.611 where: short stacking energy: -21.117 Base-Backbone interact. energy: -0.512 local terms energy: -79.129612 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: 1.954 Dist. restrs. and SS energy: 0.180 (S_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: -301.683041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.683041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.683041 (E_RNA) where: Base-Base interactions energy: -173.200 where: short stacking energy: -106.787 Base-Backbone interact. energy: -0.188 local terms energy: -128.294860 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -285.509615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.509615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.582321 (E_RNA) where: Base-Base interactions energy: -152.794 where: short stacking energy: -97.653 Base-Backbone interact. energy: -1.530 local terms energy: -131.258385 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 0.073 (S_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: 292 Temperature: 1.028571 Total energy: -204.294948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.294948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.304083 (E_RNA) where: Base-Base interactions energy: -90.334 where: short stacking energy: -66.985 Base-Backbone interact. energy: -0.362 local terms energy: -113.608739 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -15.043 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.092857 Total energy: -202.033528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.033528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.132674 (E_RNA) where: Base-Base interactions energy: -94.300 where: short stacking energy: -73.084 Base-Backbone interact. energy: -0.178 local terms energy: -107.654973 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -13.213 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -195.761041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.761041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.769894 (E_RNA) where: Base-Base interactions energy: -97.378 where: short stacking energy: -70.863 Base-Backbone interact. energy: -0.360 local terms energy: -98.031494 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -11.407 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -165.681782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.681782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.703184 (E_RNA) where: Base-Base interactions energy: -82.037 where: short stacking energy: -40.872 Base-Backbone interact. energy: -0.605 local terms energy: -83.061092 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -1.660 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.285714 Total energy: -121.753119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.753119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.260065 (E_RNA) where: Base-Base interactions energy: -48.031 where: short stacking energy: -22.371 Base-Backbone interact. energy: -1.301 local terms energy: -72.927430 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: 7.357 Dist. restrs. and SS energy: 0.507 (S_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: 292 Temperature: 1.350000 Total energy: -140.464881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.464881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.538160 (E_RNA) where: Base-Base interactions energy: -48.807 where: short stacking energy: -25.666 Base-Backbone interact. energy: -0.081 local terms energy: -91.649829 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -3.663 Dist. restrs. and SS energy: 0.073 (S_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: -295.020303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.020303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.020303 (E_RNA) where: Base-Base interactions energy: -165.377 where: short stacking energy: -110.372 Base-Backbone interact. energy: -0.040 local terms energy: -129.603800 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -279.797393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.797393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.890869 (E_RNA) where: Base-Base interactions energy: -155.107 where: short stacking energy: -98.611 Base-Backbone interact. energy: -0.495 local terms energy: -124.289082 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 0.093 (S_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: 293 Temperature: 1.028571 Total energy: -205.328429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.328429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.342458 (E_RNA) where: Base-Base interactions energy: -95.615 where: short stacking energy: -70.763 Base-Backbone interact. energy: -0.203 local terms energy: -109.525209 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -11.378 Dist. restrs. and SS energy: 0.014 (S_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: 293 Temperature: 1.092857 Total energy: -192.393787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.393787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.403157 (E_RNA) where: Base-Base interactions energy: -93.404 where: short stacking energy: -67.924 Base-Backbone interact. energy: -0.704 local terms energy: -98.295875 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -11.235 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -165.273620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.273620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.273620 (E_RNA) where: Base-Base interactions energy: -65.672 where: short stacking energy: -39.984 Base-Backbone interact. energy: -1.200 local terms energy: -98.401040 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -151.557731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.557731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.558868 (E_RNA) where: Base-Base interactions energy: -67.773 where: short stacking energy: -46.431 Base-Backbone interact. energy: -0.545 local terms energy: -83.241086 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -2.558 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -133.670437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.670437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.866169 (E_RNA) where: Base-Base interactions energy: -53.133 where: short stacking energy: -39.698 Base-Backbone interact. energy: -0.402 local terms energy: -80.331482 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -4.803 tors. eta vs tors. theta energy: 1.656 Dist. restrs. and SS energy: 0.196 (S_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: 293 Temperature: 1.350000 Total energy: -141.072660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.072660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.166334 (E_RNA) where: Base-Base interactions energy: -58.774 where: short stacking energy: -36.737 Base-Backbone interact. energy: -0.405 local terms energy: -81.987250 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -0.175 Dist. restrs. and SS energy: 0.094 (S_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: -297.433891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.433891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.469717 (E_RNA) where: Base-Base interactions energy: -162.068 where: short stacking energy: -105.328 Base-Backbone interact. energy: -0.066 local terms energy: -135.335709 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 0.036 (S_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: 294 Temperature: 0.964286 Total energy: -280.123974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.123974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.153282 (E_RNA) where: Base-Base interactions energy: -153.820 where: short stacking energy: -94.390 Base-Backbone interact. energy: -0.309 local terms energy: -126.023538 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -24.452 Dist. restrs. and SS energy: 0.029 (S_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: 294 Temperature: 1.028571 Total energy: -214.586297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.586297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.652906 (E_RNA) where: Base-Base interactions energy: -106.540 where: short stacking energy: -74.438 Base-Backbone interact. energy: -0.252 local terms energy: -107.860871 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -16.690 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -211.319358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.319358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.385112 (E_RNA) where: Base-Base interactions energy: -92.516 where: short stacking energy: -67.378 Base-Backbone interact. energy: -0.242 local terms energy: -118.626716 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -174.960483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.960483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.984564 (E_RNA) where: Base-Base interactions energy: -84.833 where: short stacking energy: -52.670 Base-Backbone interact. energy: -0.328 local terms energy: -89.823317 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -3.063 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -145.014705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.014705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.014705 (E_RNA) where: Base-Base interactions energy: -66.320 where: short stacking energy: -38.371 Base-Backbone interact. energy: -0.449 local terms energy: -78.245342 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -18.649 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: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -154.065519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.065519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.183773 (E_RNA) where: Base-Base interactions energy: -66.845 where: short stacking energy: -40.532 Base-Backbone interact. energy: -0.937 local terms energy: -86.402080 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: 1.284 Dist. restrs. and SS energy: 0.118 (S_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: 294 Temperature: 1.350000 Total energy: -134.570805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.570805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.716090 (E_RNA) where: Base-Base interactions energy: -66.843 where: short stacking energy: -33.967 Base-Backbone interact. energy: 0.378 local terms energy: -68.250341 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -0.475 Dist. restrs. and SS energy: 0.145 (S_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: -293.797694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.797694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.797694 (E_RNA) where: Base-Base interactions energy: -166.323 where: short stacking energy: -104.317 Base-Backbone interact. energy: -0.683 local terms energy: -126.791888 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -23.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -279.382935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.382935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.382935 (E_RNA) where: Base-Base interactions energy: -158.808 where: short stacking energy: -100.525 Base-Backbone interact. energy: -0.207 local terms energy: -120.368418 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -27.447 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: 2 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -210.180725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.180725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.268439 (E_RNA) where: Base-Base interactions energy: -103.844 where: short stacking energy: -68.675 Base-Backbone interact. energy: -1.057 local terms energy: -105.367812 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -10.082 Dist. restrs. and SS energy: 0.088 (S_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: 295 Temperature: 1.092857 Total energy: -215.730240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.730240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.985808 (E_RNA) where: Base-Base interactions energy: -103.653 where: short stacking energy: -80.474 Base-Backbone interact. energy: -0.492 local terms energy: -111.841215 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -19.247 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -171.905141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.905141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.905141 (E_RNA) where: Base-Base interactions energy: -71.075 where: short stacking energy: -47.661 Base-Backbone interact. energy: -0.196 local terms energy: -100.634502 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -3.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -160.843205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.843205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.958906 (E_RNA) where: Base-Base interactions energy: -72.223 where: short stacking energy: -45.208 Base-Backbone interact. energy: -0.756 local terms energy: -87.980394 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -3.445 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.285714 Total energy: -144.216051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.216051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.347796 (E_RNA) where: Base-Base interactions energy: -54.669 where: short stacking energy: -34.762 Base-Backbone interact. energy: -0.429 local terms energy: -89.250227 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -3.205 Dist. restrs. and SS energy: 0.132 (S_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: 295 Temperature: 1.350000 Total energy: -142.763781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.763781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.839772 (E_RNA) where: Base-Base interactions energy: -74.969 where: short stacking energy: -42.943 Base-Backbone interact. energy: -0.135 local terms energy: -67.735528 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: 3.743 Dist. restrs. and SS energy: 0.076 (S_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: 296 Temperature: 0.900000 Total energy: -285.898314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.898314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.898314 (E_RNA) where: Base-Base interactions energy: -151.140 where: short stacking energy: -92.465 Base-Backbone interact. energy: 4.005 local terms energy: -138.763037 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -31.370 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: 5 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -274.964157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.964157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.056598 (E_RNA) where: Base-Base interactions energy: -157.289 where: short stacking energy: -105.425 Base-Backbone interact. energy: 0.804 local terms energy: -118.571606 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 0.092 (S_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: 296 Temperature: 1.028571 Total energy: -213.847867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.847867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.908483 (E_RNA) where: Base-Base interactions energy: -104.735 where: short stacking energy: -75.424 Base-Backbone interact. energy: -0.203 local terms energy: -108.970812 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -10.179 Dist. restrs. and SS energy: 0.061 (S_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: 296 Temperature: 1.092857 Total energy: -183.279862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.279862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.279862 (E_RNA) where: Base-Base interactions energy: -84.959 where: short stacking energy: -60.342 Base-Backbone interact. energy: -0.285 local terms energy: -98.035892 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -13.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -175.331147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.331147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.343400 (E_RNA) where: Base-Base interactions energy: -84.735 where: short stacking energy: -54.297 Base-Backbone interact. energy: -0.200 local terms energy: -90.408591 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -3.942 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -160.137330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.137330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.404352 (E_RNA) where: Base-Base interactions energy: -76.598 where: short stacking energy: -40.541 Base-Backbone interact. energy: -0.343 local terms energy: -83.462648 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -1.651 Dist. restrs. and SS energy: 0.267 (S_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: 296 Temperature: 1.285714 Total energy: -143.866426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.866426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.879436 (E_RNA) where: Base-Base interactions energy: -54.783 where: short stacking energy: -28.776 Base-Backbone interact. energy: 1.507 local terms energy: -90.603299 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: 7.066 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -140.458395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.458395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.564857 (E_RNA) where: Base-Base interactions energy: -64.423 where: short stacking energy: -38.033 Base-Backbone interact. energy: -0.800 local terms energy: -75.341788 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: 6.416 Dist. restrs. and SS energy: 0.106 (S_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: 297 Temperature: 0.900000 Total energy: -283.384429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.384429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.390430 (E_RNA) where: Base-Base interactions energy: -162.621 where: short stacking energy: -100.957 Base-Backbone interact. energy: -0.137 local terms energy: -120.631801 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 0.006 (S_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: 297 Temperature: 0.964286 Total energy: -289.528592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.528592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.057997 (E_RNA) where: Base-Base interactions energy: -160.062 where: short stacking energy: -108.306 Base-Backbone interact. energy: 0.404 local terms energy: -130.400185 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.529 (S_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: 297 Temperature: 1.028571 Total energy: -220.537677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.537677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.537677 (E_RNA) where: Base-Base interactions energy: -113.228 where: short stacking energy: -83.051 Base-Backbone interact. energy: -0.532 local terms energy: -106.778455 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -200.271794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.271794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.306217 (E_RNA) where: Base-Base interactions energy: -98.205 where: short stacking energy: -73.910 Base-Backbone interact. energy: -0.397 local terms energy: -101.704738 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -17.087 Dist. restrs. and SS energy: 0.034 (S_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: 297 Temperature: 1.157143 Total energy: -176.298729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.298729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.298729 (E_RNA) where: Base-Base interactions energy: -74.984 where: short stacking energy: -52.288 Base-Backbone interact. energy: -0.431 local terms energy: -100.884476 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -8.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.221429 Total energy: -156.961201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.961201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.983157 (E_RNA) where: Base-Base interactions energy: -71.822 where: short stacking energy: -44.777 Base-Backbone interact. energy: -0.198 local terms energy: -84.962846 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -3.332 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -163.447488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.447488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.550408 (E_RNA) where: Base-Base interactions energy: -79.014 where: short stacking energy: -51.626 Base-Backbone interact. energy: -0.454 local terms energy: -84.082983 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -0.482 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -120.832791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.832791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.868804 (E_RNA) where: Base-Base interactions energy: -59.539 where: short stacking energy: -33.111 Base-Backbone interact. energy: 1.642 local terms energy: -62.972691 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: 5.161 Dist. restrs. and SS energy: 0.036 (S_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: 298 Temperature: 0.900000 Total energy: -305.807418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.807418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.832757 (E_RNA) where: Base-Base interactions energy: -181.832 where: short stacking energy: -123.540 Base-Backbone interact. energy: -0.628 local terms energy: -123.372760 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.964286 Total energy: -268.349939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.349939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.362758 (E_RNA) where: Base-Base interactions energy: -148.130 where: short stacking energy: -81.634 Base-Backbone interact. energy: -0.374 local terms energy: -119.858916 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 0.013 (S_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: 298 Temperature: 1.028571 Total energy: -221.828387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.828387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.845693 (E_RNA) where: Base-Base interactions energy: -112.231 where: short stacking energy: -86.826 Base-Backbone interact. energy: -0.035 local terms energy: -109.579971 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -209.276253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.276253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.738326 (E_RNA) where: Base-Base interactions energy: -115.817 where: short stacking energy: -70.043 Base-Backbone interact. energy: 1.903 local terms energy: -95.824154 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -12.644 Dist. restrs. and SS energy: 0.462 (S_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: 298 Temperature: 1.157143 Total energy: -171.763793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.763793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.877115 (E_RNA) where: Base-Base interactions energy: -87.591 where: short stacking energy: -45.342 Base-Backbone interact. energy: -0.029 local terms energy: -84.256668 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -6.002 Dist. restrs. and SS energy: 0.113 (S_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: 298 Temperature: 1.221429 Total energy: -155.464004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.464004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.825769 (E_RNA) where: Base-Base interactions energy: -63.511 where: short stacking energy: -44.663 Base-Backbone interact. energy: -0.595 local terms energy: -91.720004 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -161.772636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.772636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.801660 (E_RNA) where: Base-Base interactions energy: -81.088 where: short stacking energy: -58.510 Base-Backbone interact. energy: 0.441 local terms energy: -81.155201 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -9.772 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -118.270372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.270372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.636399 (E_RNA) where: Base-Base interactions energy: -46.192 where: short stacking energy: -30.929 Base-Backbone interact. energy: -0.711 local terms energy: -71.733859 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: 11.751 Dist. restrs. and SS energy: 0.366 (S_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: 299 Temperature: 0.900000 Total energy: -311.622698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.622698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.643727 (E_RNA) where: Base-Base interactions energy: -178.190 where: short stacking energy: -111.256 Base-Backbone interact. energy: 1.828 local terms energy: -135.281382 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 0.021 (S_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: 299 Temperature: 0.964286 Total energy: -278.561965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.561965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.561965 (E_RNA) where: Base-Base interactions energy: -157.448 where: short stacking energy: -104.498 Base-Backbone interact. energy: -0.624 local terms energy: -120.489965 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.028571 Total energy: -220.076085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.076085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.084325 (E_RNA) where: Base-Base interactions energy: -116.103 where: short stacking energy: -79.060 Base-Backbone interact. energy: 0.780 local terms energy: -104.761264 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -18.961 Dist. restrs. and SS energy: 0.008 (S_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: 299 Temperature: 1.092857 Total energy: -196.155434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.155434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.158565 (E_RNA) where: Base-Base interactions energy: -104.538 where: short stacking energy: -53.408 Base-Backbone interact. energy: 1.066 local terms energy: -92.685923 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -3.053 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -192.817584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.817584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.822849 (E_RNA) where: Base-Base interactions energy: -100.258 where: short stacking energy: -65.503 Base-Backbone interact. energy: -0.588 local terms energy: -91.977195 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -3.856 tors. eta vs tors. theta energy: -15.605 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -181.036384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.036384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.206640 (E_RNA) where: Base-Base interactions energy: -88.888 where: short stacking energy: -55.155 Base-Backbone interact. energy: 0.533 local terms energy: -92.851531 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -9.015 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -155.380427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.380427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.477912 (E_RNA) where: Base-Base interactions energy: -61.093 where: short stacking energy: -41.648 Base-Backbone interact. energy: -0.341 local terms energy: -94.043592 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -7.884 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -114.594816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.594816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.140659 (E_RNA) where: Base-Base interactions energy: -28.786 where: short stacking energy: -28.081 Base-Backbone interact. energy: -0.550 local terms energy: -87.804966 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: 0.332 Dist. restrs. and SS energy: 2.546 (S_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: 300 Temperature: 0.900000 Total energy: -316.359213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.359213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.446560 (E_RNA) where: Base-Base interactions energy: -183.710 where: short stacking energy: -117.106 Base-Backbone interact. energy: -0.332 local terms energy: -132.404992 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 0.087 (S_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: 0.964286 Total energy: -277.516299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.516299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.516299 (E_RNA) where: Base-Base interactions energy: -147.930 where: short stacking energy: -94.566 Base-Backbone interact. energy: -0.093 local terms energy: -129.493551 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -218.441970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.441970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.441970 (E_RNA) where: Base-Base interactions energy: -95.414 where: short stacking energy: -65.630 Base-Backbone interact. energy: -0.131 local terms energy: -122.897118 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -14.636 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -203.210209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.210209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.210209 (E_RNA) where: Base-Base interactions energy: -107.280 where: short stacking energy: -56.355 Base-Backbone interact. energy: -0.471 local terms energy: -95.459466 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -7.268 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: 300 Temperature: 1.157143 Total energy: -195.276532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.276532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.276532 (E_RNA) where: Base-Base interactions energy: -103.468 where: short stacking energy: -72.661 Base-Backbone interact. energy: -0.370 local terms energy: -91.438298 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -8.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -181.847625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.847625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.884723 (E_RNA) where: Base-Base interactions energy: -92.145 where: short stacking energy: -59.416 Base-Backbone interact. energy: -0.861 local terms energy: -88.878508 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -9.247 Dist. restrs. and SS energy: 0.037 (S_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: 300 Temperature: 1.285714 Total energy: -146.360637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.360637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.360637 (E_RNA) where: Base-Base interactions energy: -73.174 where: short stacking energy: -41.750 Base-Backbone interact. energy: -0.483 local terms energy: -72.703241 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -12.117 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -111.949204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.949204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.143494 (E_RNA) where: Base-Base interactions energy: -36.945 where: short stacking energy: -31.621 Base-Backbone interact. energy: 0.299 local terms energy: -77.497393 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: 8.384 Dist. restrs. and SS energy: 2.194 (S_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: 301 Temperature: 0.900000 Total energy: -326.002145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.002145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.064448 (E_RNA) where: Base-Base interactions energy: -188.818 where: short stacking energy: -116.546 Base-Backbone interact. energy: -0.650 local terms energy: -136.596201 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.062 (S_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: 301 Temperature: 0.964286 Total energy: -292.665525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.665525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.851163 (E_RNA) where: Base-Base interactions energy: -163.990 where: short stacking energy: -107.690 Base-Backbone interact. energy: -0.113 local terms energy: -128.748904 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -216.389278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.389278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.389278 (E_RNA) where: Base-Base interactions energy: -115.931 where: short stacking energy: -88.135 Base-Backbone interact. energy: -0.096 local terms energy: -100.362121 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -202.828879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.828879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.828879 (E_RNA) where: Base-Base interactions energy: -100.663 where: short stacking energy: -69.507 Base-Backbone interact. energy: -0.284 local terms energy: -101.881366 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -15.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -215.801950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.801950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.801950 (E_RNA) where: Base-Base interactions energy: -117.081 where: short stacking energy: -61.331 Base-Backbone interact. energy: 0.646 local terms energy: -99.366507 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -9.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -174.183389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.183389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.219183 (E_RNA) where: Base-Base interactions energy: -82.537 where: short stacking energy: -59.747 Base-Backbone interact. energy: -0.153 local terms energy: -91.528372 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -14.913 Dist. restrs. and SS energy: 0.036 (S_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: 301 Temperature: 1.285714 Total energy: -151.614477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.614477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.673198 (E_RNA) where: Base-Base interactions energy: -68.262 where: short stacking energy: -45.038 Base-Backbone interact. energy: -0.296 local terms energy: -83.115323 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: 1.330 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -110.230540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.230540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.456606 (E_RNA) where: Base-Base interactions energy: -38.728 where: short stacking energy: -24.771 Base-Backbone interact. energy: 0.241 local terms energy: -74.969536 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -2.534 Dist. restrs. and SS energy: 3.226 (S_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: 302 Temperature: 0.900000 Total energy: -320.027544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.027544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.035353 (E_RNA) where: Base-Base interactions energy: -180.576 where: short stacking energy: -120.413 Base-Backbone interact. energy: 0.530 local terms energy: -139.988662 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.008 (S_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: 302 Temperature: 0.964286 Total energy: -288.878552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.878552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.878552 (E_RNA) where: Base-Base interactions energy: -154.765 where: short stacking energy: -98.113 Base-Backbone interact. energy: -0.078 local terms energy: -134.035783 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -243.717435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.717435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.717435 (E_RNA) where: Base-Base interactions energy: -122.886 where: short stacking energy: -93.194 Base-Backbone interact. energy: -0.315 local terms energy: -120.515912 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -24.148 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -191.834961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.834961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.834961 (E_RNA) where: Base-Base interactions energy: -94.080 where: short stacking energy: -60.558 Base-Backbone interact. energy: -0.403 local terms energy: -97.352516 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -12.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -208.150822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.150822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.197123 (E_RNA) where: Base-Base interactions energy: -110.203 where: short stacking energy: -58.952 Base-Backbone interact. energy: -0.187 local terms energy: -97.806742 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -152.904157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.904157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.028830 (E_RNA) where: Base-Base interactions energy: -67.585 where: short stacking energy: -35.570 Base-Backbone interact. energy: 0.146 local terms energy: -85.589468 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: 0.132 Dist. restrs. and SS energy: 0.125 (S_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: 302 Temperature: 1.285714 Total energy: -153.792893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.792893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.952309 (E_RNA) where: Base-Base interactions energy: -72.194 where: short stacking energy: -47.274 Base-Backbone interact. energy: -0.084 local terms energy: -81.673539 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -7.166 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -144.105399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.105399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.083157 (E_RNA) where: Base-Base interactions energy: -48.665 where: short stacking energy: -42.834 Base-Backbone interact. energy: -0.273 local terms energy: -97.145707 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -10.603 Dist. restrs. and SS energy: 1.978 (S_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: 303 Temperature: 0.900000 Total energy: -304.285026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.285026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.285026 (E_RNA) where: Base-Base interactions energy: -174.434 where: short stacking energy: -117.751 Base-Backbone interact. energy: 0.213 local terms energy: -130.063987 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -33.546 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: 1 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -284.359900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.359900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.451272 (E_RNA) where: Base-Base interactions energy: -159.977 where: short stacking energy: -94.793 Base-Backbone interact. energy: 1.358 local terms energy: -125.832556 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 0.091 (S_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: 303 Temperature: 1.028571 Total energy: -252.791832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.791832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.814622 (E_RNA) where: Base-Base interactions energy: -137.241 where: short stacking energy: -96.095 Base-Backbone interact. energy: -0.434 local terms energy: -115.139884 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.023 (S_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: 303 Temperature: 1.092857 Total energy: -241.668519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.668519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.728899 (E_RNA) where: Base-Base interactions energy: -132.127 where: short stacking energy: -84.212 Base-Backbone interact. energy: -0.276 local terms energy: -109.325933 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -162.622041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.622041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.633774 (E_RNA) where: Base-Base interactions energy: -71.654 where: short stacking energy: -44.328 Base-Backbone interact. energy: -0.370 local terms energy: -90.610293 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: 1.202 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -149.554131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.554131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.062258 (E_RNA) where: Base-Base interactions energy: -63.725 where: short stacking energy: -39.817 Base-Backbone interact. energy: -0.419 local terms energy: -85.917757 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: 0.701 Dist. restrs. and SS energy: 0.508 (S_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: 303 Temperature: 1.285714 Total energy: -163.469620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.469620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.553846 (E_RNA) where: Base-Base interactions energy: -77.561 where: short stacking energy: -52.472 Base-Backbone interact. energy: -0.159 local terms energy: -85.834216 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -9.638 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -143.120427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.120427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.377323 (E_RNA) where: Base-Base interactions energy: -63.482 where: short stacking energy: -43.662 Base-Backbone interact. energy: -0.536 local terms energy: -79.359691 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -10.756 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -3.611 Dist. restrs. and SS energy: 0.257 (S_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: 304 Temperature: 0.900000 Total energy: -322.854728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.854728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.858152 (E_RNA) where: Base-Base interactions energy: -192.693 where: short stacking energy: -133.712 Base-Backbone interact. energy: -0.352 local terms energy: -129.813551 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.003 (S_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: 0.964286 Total energy: -282.885795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.885795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.885795 (E_RNA) where: Base-Base interactions energy: -158.459 where: short stacking energy: -98.857 Base-Backbone interact. energy: 0.250 local terms energy: -124.676073 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -29.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -258.805339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.805339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.805339 (E_RNA) where: Base-Base interactions energy: -138.980 where: short stacking energy: -86.163 Base-Backbone interact. energy: -0.123 local terms energy: -119.703033 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -17.231 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: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -214.947218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.947218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.024408 (E_RNA) where: Base-Base interactions energy: -101.041 where: short stacking energy: -79.428 Base-Backbone interact. energy: -0.784 local terms energy: -113.199052 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -19.705 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -184.356892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.356892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.387319 (E_RNA) where: Base-Base interactions energy: -84.519 where: short stacking energy: -56.461 Base-Backbone interact. energy: -0.777 local terms energy: -99.091523 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -10.100 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -155.810182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.810182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.922632 (E_RNA) where: Base-Base interactions energy: -66.626 where: short stacking energy: -31.744 Base-Backbone interact. energy: -1.123 local terms energy: -88.173962 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: 1.627 Dist. restrs. and SS energy: 0.112 (S_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: 304 Temperature: 1.285714 Total energy: -163.575160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.575160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.575160 (E_RNA) where: Base-Base interactions energy: -75.558 where: short stacking energy: -50.191 Base-Backbone interact. energy: 0.009 local terms energy: -88.026791 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -0.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -127.718345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.718345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.007909 (E_RNA) where: Base-Base interactions energy: -57.143 where: short stacking energy: -37.409 Base-Backbone interact. energy: -0.353 local terms energy: -70.512378 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -0.563 Dist. restrs. and SS energy: 0.290 (S_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: 305 Temperature: 0.900000 Total energy: -303.848009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.848009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.888306 (E_RNA) where: Base-Base interactions energy: -172.705 where: short stacking energy: -120.514 Base-Backbone interact. energy: -0.115 local terms energy: -131.068144 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -281.040669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.040669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.102447 (E_RNA) where: Base-Base interactions energy: -153.800 where: short stacking energy: -89.676 Base-Backbone interact. energy: -0.071 local terms energy: -127.231119 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: 0.062 (S_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: 305 Temperature: 1.028571 Total energy: -231.515610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.515610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.544981 (E_RNA) where: Base-Base interactions energy: -134.924 where: short stacking energy: -82.947 Base-Backbone interact. energy: -0.241 local terms energy: -96.379715 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -10.444 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -211.018059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.018059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.120012 (E_RNA) where: Base-Base interactions energy: -108.110 where: short stacking energy: -79.396 Base-Backbone interact. energy: 0.790 local terms energy: -103.799565 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.102 (S_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: 305 Temperature: 1.157143 Total energy: -178.097195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.097195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.097195 (E_RNA) where: Base-Base interactions energy: -77.980 where: short stacking energy: -50.458 Base-Backbone interact. energy: -0.226 local terms energy: -99.890616 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -155.779999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.779999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.820183 (E_RNA) where: Base-Base interactions energy: -75.747 where: short stacking energy: -31.592 Base-Backbone interact. energy: -0.570 local terms energy: -79.503280 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: 3.099 Dist. restrs. and SS energy: 0.040 (S_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: 305 Temperature: 1.285714 Total energy: -143.300277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.300277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.300277 (E_RNA) where: Base-Base interactions energy: -61.474 where: short stacking energy: -43.432 Base-Backbone interact. energy: -0.429 local terms energy: -81.397931 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -4.152 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: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -126.865639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.865639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.003263 (E_RNA) where: Base-Base interactions energy: -47.909 where: short stacking energy: -26.679 Base-Backbone interact. energy: -0.627 local terms energy: -78.467034 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: 1.839 Dist. restrs. and SS energy: 0.138 (S_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: 306 Temperature: 0.900000 Total energy: -304.488879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.488879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.498968 (E_RNA) where: Base-Base interactions energy: -171.292 where: short stacking energy: -110.208 Base-Backbone interact. energy: -0.056 local terms energy: -133.150483 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 0.010 (S_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: 306 Temperature: 0.964286 Total energy: -278.685969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.685969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.685969 (E_RNA) where: Base-Base interactions energy: -156.893 where: short stacking energy: -95.273 Base-Backbone interact. energy: -0.151 local terms energy: -121.641831 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -223.397317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.397317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.472465 (E_RNA) where: Base-Base interactions energy: -120.172 where: short stacking energy: -80.951 Base-Backbone interact. energy: 0.892 local terms energy: -104.192835 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -20.464 Dist. restrs. and SS energy: 0.075 (S_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: 306 Temperature: 1.092857 Total energy: -230.334294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.334294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.334294 (E_RNA) where: Base-Base interactions energy: -128.570 where: short stacking energy: -78.250 Base-Backbone interact. energy: 0.062 local terms energy: -101.826676 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -15.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.157143 Total energy: -159.087136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.087136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.087136 (E_RNA) where: Base-Base interactions energy: -77.793 where: short stacking energy: -40.815 Base-Backbone interact. energy: 0.569 local terms energy: -81.863278 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: 5.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -158.772911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.772911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.772911 (E_RNA) where: Base-Base interactions energy: -65.282 where: short stacking energy: -33.869 Base-Backbone interact. energy: -0.401 local terms energy: -93.089343 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -1.050 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -139.750891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.750891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.836129 (E_RNA) where: Base-Base interactions energy: -61.590 where: short stacking energy: -39.082 Base-Backbone interact. energy: -0.930 local terms energy: -77.315384 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -6.320 Dist. restrs. and SS energy: 0.085 (S_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: 306 Temperature: 1.350000 Total energy: -142.083219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.083219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.331223 (E_RNA) where: Base-Base interactions energy: -59.271 where: short stacking energy: -39.074 Base-Backbone interact. energy: -0.121 local terms energy: -82.939769 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -8.106 Dist. restrs. and SS energy: 0.248 (S_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: 307 Temperature: 0.900000 Total energy: -323.391172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.391172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.452740 (E_RNA) where: Base-Base interactions energy: -182.887 where: short stacking energy: -120.212 Base-Backbone interact. energy: -0.445 local terms energy: -140.121021 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: 0.062 (S_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: 0.964286 Total energy: -308.976261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.976261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.070752 (E_RNA) where: Base-Base interactions energy: -180.025 where: short stacking energy: -122.001 Base-Backbone interact. energy: -0.086 local terms energy: -128.959869 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -220.931800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.931800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.029555 (E_RNA) where: Base-Base interactions energy: -110.631 where: short stacking energy: -67.674 Base-Backbone interact. energy: 0.076 local terms energy: -110.474129 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -14.855 Dist. restrs. and SS energy: 0.098 (S_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: 307 Temperature: 1.092857 Total energy: -223.446836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.446836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.517020 (E_RNA) where: Base-Base interactions energy: -124.269 where: short stacking energy: -71.706 Base-Backbone interact. energy: -0.657 local terms energy: -98.591439 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -13.685 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -176.566761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.566761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.610261 (E_RNA) where: Base-Base interactions energy: -87.378 where: short stacking energy: -61.071 Base-Backbone interact. energy: -1.403 local terms energy: -87.830035 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -6.961 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -160.126696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.126696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.190420 (E_RNA) where: Base-Base interactions energy: -68.656 where: short stacking energy: -43.197 Base-Backbone interact. energy: -0.187 local terms energy: -91.347955 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -2.172 Dist. restrs. and SS energy: 0.064 (S_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: 307 Temperature: 1.285714 Total energy: -168.456599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.456599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.456599 (E_RNA) where: Base-Base interactions energy: -74.868 where: short stacking energy: -50.541 Base-Backbone interact. energy: -0.360 local terms energy: -93.228167 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -12.219 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -148.628242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.628242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.984534 (E_RNA) where: Base-Base interactions energy: -75.786 where: short stacking energy: -56.846 Base-Backbone interact. energy: 1.308 local terms energy: -74.507049 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -6.236 Dist. restrs. and SS energy: 0.356 (S_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: -320.618907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.618907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.618907 (E_RNA) where: Base-Base interactions energy: -185.488 where: short stacking energy: -125.113 Base-Backbone interact. energy: -0.062 local terms energy: -135.069264 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.964286 Total energy: -302.233536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.233536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.256404 (E_RNA) where: Base-Base interactions energy: -172.959 where: short stacking energy: -115.111 Base-Backbone interact. energy: -0.277 local terms energy: -129.020877 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 0.023 (S_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: 308 Temperature: 1.028571 Total energy: -221.355289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.355289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.389744 (E_RNA) where: Base-Base interactions energy: -124.605 where: short stacking energy: -69.718 Base-Backbone interact. energy: -1.083 local terms energy: -95.701005 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -8.921 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -206.847210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.847210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.154553 (E_RNA) where: Base-Base interactions energy: -110.621 where: short stacking energy: -89.054 Base-Backbone interact. energy: -0.379 local terms energy: -96.155080 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.307 (S_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: 1.157143 Total energy: -179.357516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.357516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.483454 (E_RNA) where: Base-Base interactions energy: -79.552 where: short stacking energy: -59.028 Base-Backbone interact. energy: -0.351 local terms energy: -99.579934 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -9.999 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -150.419128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.419128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.424105 (E_RNA) where: Base-Base interactions energy: -73.820 where: short stacking energy: -45.255 Base-Backbone interact. energy: -1.581 local terms energy: -75.023570 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: 3.697 Dist. restrs. and SS energy: 0.005 (S_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: 308 Temperature: 1.285714 Total energy: -150.417154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.417154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.417154 (E_RNA) where: Base-Base interactions energy: -61.752 where: short stacking energy: -39.761 Base-Backbone interact. energy: -0.123 local terms energy: -88.541626 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -10.434 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: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -136.364444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.364444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.364444 (E_RNA) where: Base-Base interactions energy: -69.517 where: short stacking energy: -42.006 Base-Backbone interact. energy: -0.385 local terms energy: -66.461868 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: 0.370 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: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -337.971791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.971791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.971791 (E_RNA) where: Base-Base interactions energy: -194.452 where: short stacking energy: -131.983 Base-Backbone interact. energy: 0.352 local terms energy: -143.872069 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -35.688 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: 5 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -291.950686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.950686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.950686 (E_RNA) where: Base-Base interactions energy: -165.878 where: short stacking energy: -106.256 Base-Backbone interact. energy: -0.268 local terms energy: -125.805035 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -29.464 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: 2 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -228.527981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.527981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.527981 (E_RNA) where: Base-Base interactions energy: -115.545 where: short stacking energy: -66.990 Base-Backbone interact. energy: -0.373 local terms energy: -112.610876 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -11.924 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: 4 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -212.748993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.748993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.748993 (E_RNA) where: Base-Base interactions energy: -109.743 where: short stacking energy: -79.180 Base-Backbone interact. energy: -0.660 local terms energy: -102.346704 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -186.929751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.929751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.963204 (E_RNA) where: Base-Base interactions energy: -75.179 where: short stacking energy: -54.480 Base-Backbone interact. energy: 0.515 local terms energy: -112.298987 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.033 (S_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: 309 Temperature: 1.221429 Total energy: -175.731221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.731221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.737525 (E_RNA) where: Base-Base interactions energy: -82.479 where: short stacking energy: -55.568 Base-Backbone interact. energy: -0.108 local terms energy: -93.150312 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -12.302 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -150.645628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.645628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.645628 (E_RNA) where: Base-Base interactions energy: -77.621 where: short stacking energy: -53.673 Base-Backbone interact. energy: -0.527 local terms energy: -72.497645 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: 1.230 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: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -162.686160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.686160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.692352 (E_RNA) where: Base-Base interactions energy: -78.669 where: short stacking energy: -53.854 Base-Backbone interact. energy: -0.245 local terms energy: -83.778610 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.006 (S_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: -326.433798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.433798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.433798 (E_RNA) where: Base-Base interactions energy: -194.732 where: short stacking energy: -134.143 Base-Backbone interact. energy: 1.390 local terms energy: -133.092275 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -302.348692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.348692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.348692 (E_RNA) where: Base-Base interactions energy: -172.834 where: short stacking energy: -107.508 Base-Backbone interact. energy: -0.366 local terms energy: -129.148945 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -241.059843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.059843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.059843 (E_RNA) where: Base-Base interactions energy: -131.517 where: short stacking energy: -75.686 Base-Backbone interact. energy: -0.280 local terms energy: -109.263269 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -205.560794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.560794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.560794 (E_RNA) where: Base-Base interactions energy: -97.380 where: short stacking energy: -73.428 Base-Backbone interact. energy: -0.495 local terms energy: -107.685025 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -12.688 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: 310 Temperature: 1.157143 Total energy: -173.230534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.230534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.278159 (E_RNA) where: Base-Base interactions energy: -74.830 where: short stacking energy: -51.158 Base-Backbone interact. energy: -0.257 local terms energy: -98.190742 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -10.183 Dist. restrs. and SS energy: 0.048 (S_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: 310 Temperature: 1.221429 Total energy: -164.963523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.963523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.963523 (E_RNA) where: Base-Base interactions energy: -82.549 where: short stacking energy: -57.767 Base-Backbone interact. energy: 0.777 local terms energy: -83.191899 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -2.993 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -177.451495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.451495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.451495 (E_RNA) where: Base-Base interactions energy: -81.775 where: short stacking energy: -54.626 Base-Backbone interact. energy: -0.194 local terms energy: -95.482509 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -10.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -117.153329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.153329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.162618 (E_RNA) where: Base-Base interactions energy: -36.667 where: short stacking energy: -24.056 Base-Backbone interact. energy: -0.390 local terms energy: -80.105049 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: 3.625 Dist. restrs. and SS energy: 0.009 (S_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: -316.769504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.769504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.769504 (E_RNA) where: Base-Base interactions energy: -177.039 where: short stacking energy: -112.339 Base-Backbone interact. energy: -0.001 local terms energy: -139.729703 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -290.242384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.242384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.354002 (E_RNA) where: Base-Base interactions energy: -161.970 where: short stacking energy: -101.754 Base-Backbone interact. energy: -0.753 local terms energy: -127.631464 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 0.112 (S_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: 311 Temperature: 1.028571 Total energy: -216.382389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.382389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.382389 (E_RNA) where: Base-Base interactions energy: -113.635 where: short stacking energy: -52.591 Base-Backbone interact. energy: -0.369 local terms energy: -102.379042 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -9.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -202.439809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.439809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.006348 (E_RNA) where: Base-Base interactions energy: -106.063 where: short stacking energy: -72.722 Base-Backbone interact. energy: -0.213 local terms energy: -96.731043 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -10.901 Dist. restrs. and SS energy: 0.567 (S_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: 311 Temperature: 1.157143 Total energy: -180.179721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.179721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.222726 (E_RNA) where: Base-Base interactions energy: -79.034 where: short stacking energy: -51.921 Base-Backbone interact. energy: -1.180 local terms energy: -100.009299 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -10.123 Dist. restrs. and SS energy: 0.043 (S_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: 311 Temperature: 1.221429 Total energy: -155.892465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.892465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.021628 (E_RNA) where: Base-Base interactions energy: -71.451 where: short stacking energy: -47.506 Base-Backbone interact. energy: 0.890 local terms energy: -85.460454 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -7.925 Dist. restrs. and SS energy: 0.129 (S_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: 311 Temperature: 1.285714 Total energy: -184.687925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.687925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.687925 (E_RNA) where: Base-Base interactions energy: -85.555 where: short stacking energy: -60.382 Base-Backbone interact. energy: 0.689 local terms energy: -99.822044 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -10.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -145.180601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.180601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.214870 (E_RNA) where: Base-Base interactions energy: -65.903 where: short stacking energy: -43.381 Base-Backbone interact. energy: 1.572 local terms energy: -80.883376 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -4.702 tors. eta vs tors. theta energy: 0.188 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -325.637128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.637128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.637128 (E_RNA) where: Base-Base interactions energy: -186.646 where: short stacking energy: -120.863 Base-Backbone interact. energy: -0.528 local terms energy: -138.462528 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -36.131 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: 5 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -291.251289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.251289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.251289 (E_RNA) where: Base-Base interactions energy: -162.753 where: short stacking energy: -98.583 Base-Backbone interact. energy: -1.426 local terms energy: -127.072112 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -237.033925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.033925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.046596 (E_RNA) where: Base-Base interactions energy: -121.186 where: short stacking energy: -86.674 Base-Backbone interact. energy: -0.123 local terms energy: -115.738113 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.013 (S_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: 312 Temperature: 1.092857 Total energy: -201.974362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.974362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.053906 (E_RNA) where: Base-Base interactions energy: -109.232 where: short stacking energy: -63.424 Base-Backbone interact. energy: 0.278 local terms energy: -93.100014 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -171.211026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.211026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.302877 (E_RNA) where: Base-Base interactions energy: -71.575 where: short stacking energy: -51.111 Base-Backbone interact. energy: 0.647 local terms energy: -100.374924 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 0.092 (S_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: 312 Temperature: 1.221429 Total energy: -160.109536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.109536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.109536 (E_RNA) where: Base-Base interactions energy: -82.243 where: short stacking energy: -55.575 Base-Backbone interact. energy: -0.572 local terms energy: -77.294182 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -1.986 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -151.287471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.287471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.869318 (E_RNA) where: Base-Base interactions energy: -62.831 where: short stacking energy: -37.610 Base-Backbone interact. energy: -0.528 local terms energy: -88.510579 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -6.541 Dist. restrs. and SS energy: 0.582 (S_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: 312 Temperature: 1.350000 Total energy: -132.021491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.021491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.021491 (E_RNA) where: Base-Base interactions energy: -55.611 where: short stacking energy: -29.513 Base-Backbone interact. energy: 0.357 local terms energy: -76.767764 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: 1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -308.762430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.762430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.866593 (E_RNA) where: Base-Base interactions energy: -176.858 where: short stacking energy: -116.033 Base-Backbone interact. energy: -0.085 local terms energy: -131.924257 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.104 (S_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: 313 Temperature: 0.964286 Total energy: -271.926568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.926568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.953532 (E_RNA) where: Base-Base interactions energy: -150.788 where: short stacking energy: -97.819 Base-Backbone interact. energy: -0.938 local terms energy: -120.228023 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -203.827599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.827599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.827599 (E_RNA) where: Base-Base interactions energy: -98.013 where: short stacking energy: -57.638 Base-Backbone interact. energy: -0.336 local terms energy: -105.479354 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -6.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -237.170933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.170933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.199343 (E_RNA) where: Base-Base interactions energy: -133.090 where: short stacking energy: -79.378 Base-Backbone interact. energy: -0.157 local terms energy: -103.952322 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -16.827 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -152.752076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.752076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.771390 (E_RNA) where: Base-Base interactions energy: -59.370 where: short stacking energy: -35.321 Base-Backbone interact. energy: -0.691 local terms energy: -92.710045 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -4.277 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -152.856848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.856848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.876881 (E_RNA) where: Base-Base interactions energy: -64.209 where: short stacking energy: -45.544 Base-Backbone interact. energy: 0.777 local terms energy: -89.444861 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: 0.020 (S_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: 313 Temperature: 1.285714 Total energy: -138.300180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.300180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.403144 (E_RNA) where: Base-Base interactions energy: -54.572 where: short stacking energy: -29.936 Base-Backbone interact. energy: 0.136 local terms energy: -83.966883 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: 1.031 Dist. restrs. and SS energy: 0.103 (S_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: 313 Temperature: 1.350000 Total energy: -115.830661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.830661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.885499 (E_RNA) where: Base-Base interactions energy: -41.783 where: short stacking energy: -25.435 Base-Backbone interact. energy: -0.329 local terms energy: -73.773271 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: 7.297 Dist. restrs. and SS energy: 0.055 (S_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: 314 Temperature: 0.900000 Total energy: -303.737121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.737121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.737121 (E_RNA) where: Base-Base interactions energy: -173.124 where: short stacking energy: -112.882 Base-Backbone interact. energy: -0.335 local terms energy: -130.278237 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -291.081013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.081013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.081013 (E_RNA) where: Base-Base interactions energy: -151.702 where: short stacking energy: -100.530 Base-Backbone interact. energy: -0.040 local terms energy: -139.339261 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -256.326494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.326494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.338431 (E_RNA) where: Base-Base interactions energy: -137.720 where: short stacking energy: -90.927 Base-Backbone interact. energy: -1.089 local terms energy: -117.530185 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -192.389959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.389959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.496286 (E_RNA) where: Base-Base interactions energy: -94.024 where: short stacking energy: -54.076 Base-Backbone interact. energy: -0.007 local terms energy: -98.465034 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -6.148 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -182.465097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.465097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.529345 (E_RNA) where: Base-Base interactions energy: -88.893 where: short stacking energy: -66.208 Base-Backbone interact. energy: -0.112 local terms energy: -93.523895 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -12.804 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -156.496421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.496421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.929373 (E_RNA) where: Base-Base interactions energy: -74.890 where: short stacking energy: -50.985 Base-Backbone interact. energy: -0.680 local terms energy: -83.359408 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -2.884 Dist. restrs. and SS energy: 2.433 (S_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: 314 Temperature: 1.285714 Total energy: -146.662585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.662585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.665606 (E_RNA) where: Base-Base interactions energy: -63.939 where: short stacking energy: -41.116 Base-Backbone interact. energy: 1.398 local terms energy: -84.125004 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: 0.564 Dist. restrs. and SS energy: 0.003 (S_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: 314 Temperature: 1.350000 Total energy: -133.887446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.887446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.275067 (E_RNA) where: Base-Base interactions energy: -58.178 where: short stacking energy: -45.085 Base-Backbone interact. energy: -0.652 local terms energy: -75.445026 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: 3.740 Dist. restrs. and SS energy: 0.388 (S_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: 315 Temperature: 0.900000 Total energy: -304.656986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.656986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.685532 (E_RNA) where: Base-Base interactions energy: -167.286 where: short stacking energy: -106.523 Base-Backbone interact. energy: -0.035 local terms energy: -137.364485 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 0.029 (S_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: 315 Temperature: 0.964286 Total energy: -277.970719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.970719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.970719 (E_RNA) where: Base-Base interactions energy: -146.014 where: short stacking energy: -94.773 Base-Backbone interact. energy: 1.211 local terms energy: -133.167921 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -247.523682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.523682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.553256 (E_RNA) where: Base-Base interactions energy: -138.880 where: short stacking energy: -82.491 Base-Backbone interact. energy: -0.150 local terms energy: -108.523830 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -176.479578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.479578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.488517 (E_RNA) where: Base-Base interactions energy: -77.097 where: short stacking energy: -53.537 Base-Backbone interact. energy: -0.489 local terms energy: -98.902485 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -13.371 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.157143 Total energy: -187.781923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.781923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.912463 (E_RNA) where: Base-Base interactions energy: -96.179 where: short stacking energy: -65.257 Base-Backbone interact. energy: -0.298 local terms energy: -91.434695 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -8.648 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -158.876565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.876565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.876565 (E_RNA) where: Base-Base interactions energy: -72.802 where: short stacking energy: -43.061 Base-Backbone interact. energy: 4.125 local terms energy: -90.199728 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -0.968 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: 6 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -150.561695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.561695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.806954 (E_RNA) where: Base-Base interactions energy: -68.769 where: short stacking energy: -37.852 Base-Backbone interact. energy: -0.036 local terms energy: -84.002257 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -2.737 Dist. restrs. and SS energy: 2.245 (S_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: 1.350000 Total energy: -124.642446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.642446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.642446 (E_RNA) where: Base-Base interactions energy: -44.201 where: short stacking energy: -19.991 Base-Backbone interact. energy: 2.073 local terms energy: -82.514543 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: 4.775 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -301.979563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.979563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.979563 (E_RNA) where: Base-Base interactions energy: -178.804 where: short stacking energy: -112.451 Base-Backbone interact. energy: -0.121 local terms energy: -123.054127 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -29.935 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: 1 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -318.298895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.298895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.298895 (E_RNA) where: Base-Base interactions energy: -177.699 where: short stacking energy: -117.094 Base-Backbone interact. energy: 0.187 local terms energy: -140.786420 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.028571 Total energy: -232.773074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.773074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.773074 (E_RNA) where: Base-Base interactions energy: -125.604 where: short stacking energy: -67.342 Base-Backbone interact. energy: -0.980 local terms energy: -106.188850 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -14.514 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: 8 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -187.400051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.400051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.637597 (E_RNA) where: Base-Base interactions energy: -75.794 where: short stacking energy: -60.156 Base-Backbone interact. energy: -0.393 local terms energy: -111.450976 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -13.202 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -186.613534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.613534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.642177 (E_RNA) where: Base-Base interactions energy: -96.021 where: short stacking energy: -55.037 Base-Backbone interact. energy: -0.302 local terms energy: -90.318974 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -7.628 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.221429 Total energy: -141.533893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.533893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.537511 (E_RNA) where: Base-Base interactions energy: -70.818 where: short stacking energy: -36.073 Base-Backbone interact. energy: 1.128 local terms energy: -71.848049 where: bonds (distance) C4'-P energy: -10.273 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: 2.265 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -150.691920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.691920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.592382 (E_RNA) where: Base-Base interactions energy: -73.237 where: short stacking energy: -44.115 Base-Backbone interact. energy: 1.153 local terms energy: -80.509113 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: 0.822 Dist. restrs. and SS energy: 1.900 (S_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: 1.350000 Total energy: -113.724916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.724916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.959420 (E_RNA) where: Base-Base interactions energy: -40.839 where: short stacking energy: -22.635 Base-Backbone interact. energy: -0.258 local terms energy: -72.862515 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: 1.289 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -298.364945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.364945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.407277 (E_RNA) where: Base-Base interactions energy: -173.290 where: short stacking energy: -111.094 Base-Backbone interact. energy: -0.401 local terms energy: -124.715647 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -31.090 Dist. restrs. and SS energy: 0.042 (S_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: 317 Temperature: 0.964286 Total energy: -320.433213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.433213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.456012 (E_RNA) where: Base-Base interactions energy: -183.404 where: short stacking energy: -123.196 Base-Backbone interact. energy: -0.064 local terms energy: -136.988042 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 0.023 (S_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: 1.028571 Total energy: -242.604472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.604472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.651299 (E_RNA) where: Base-Base interactions energy: -135.058 where: short stacking energy: -81.505 Base-Backbone interact. energy: -0.163 local terms energy: -107.429678 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -189.737466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.737466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.789629 (E_RNA) where: Base-Base interactions energy: -86.638 where: short stacking energy: -54.522 Base-Backbone interact. energy: -0.408 local terms energy: -102.743935 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -10.258 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -171.491371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.491371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.491449 (E_RNA) where: Base-Base interactions energy: -84.266 where: short stacking energy: -59.403 Base-Backbone interact. energy: 5.056 local terms energy: -92.280646 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -6.187 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: 6 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -156.324434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.324434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.382618 (E_RNA) where: Base-Base interactions energy: -82.334 where: short stacking energy: -38.198 Base-Backbone interact. energy: -0.974 local terms energy: -73.074904 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: 5.878 Dist. restrs. and SS energy: 0.058 (S_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: 317 Temperature: 1.285714 Total energy: -137.791217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.791217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.977381 (E_RNA) where: Base-Base interactions energy: -46.753 where: short stacking energy: -19.046 Base-Backbone interact. energy: -0.235 local terms energy: -90.989593 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: 2.346 Dist. restrs. and SS energy: 0.186 (S_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: 317 Temperature: 1.350000 Total energy: -127.336881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.336881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.718632 (E_RNA) where: Base-Base interactions energy: -46.126 where: short stacking energy: -26.585 Base-Backbone interact. energy: -0.322 local terms energy: -81.270223 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: 4.265 Dist. restrs. and SS energy: 0.382 (S_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: 318 Temperature: 0.900000 Total energy: -334.131437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.131437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.131437 (E_RNA) where: Base-Base interactions energy: -200.151 where: short stacking energy: -134.333 Base-Backbone interact. energy: -0.106 local terms energy: -133.873826 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -40.561 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: 5 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -306.785418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.785418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.823495 (E_RNA) where: Base-Base interactions energy: -168.288 where: short stacking energy: -106.889 Base-Backbone interact. energy: -0.160 local terms energy: -138.375005 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 0.038 (S_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: 1.028571 Total energy: -231.139062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.139062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.341571 (E_RNA) where: Base-Base interactions energy: -125.374 where: short stacking energy: -76.674 Base-Backbone interact. energy: -0.643 local terms energy: -105.324375 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -11.121 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -208.959591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.959591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.959591 (E_RNA) where: Base-Base interactions energy: -96.306 where: short stacking energy: -68.607 Base-Backbone interact. energy: -0.620 local terms energy: -112.033937 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -16.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -206.335969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.335969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.381212 (E_RNA) where: Base-Base interactions energy: -94.810 where: short stacking energy: -68.230 Base-Backbone interact. energy: -0.174 local terms energy: -111.397954 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -18.846 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -169.822188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.822188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.822188 (E_RNA) where: Base-Base interactions energy: -82.887 where: short stacking energy: -52.759 Base-Backbone interact. energy: -0.384 local terms energy: -86.550920 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -19.022 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: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -130.041632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.041632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.354758 (E_RNA) where: Base-Base interactions energy: -58.742 where: short stacking energy: -36.725 Base-Backbone interact. energy: 0.124 local terms energy: -71.736841 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: 0.588 Dist. restrs. and SS energy: 0.313 (S_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: 318 Temperature: 1.350000 Total energy: -117.735858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.735858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.552648 (E_RNA) where: Base-Base interactions energy: -46.222 where: short stacking energy: -36.064 Base-Backbone interact. energy: 0.676 local terms energy: -73.006873 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.817 (S_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: 319 Temperature: 0.900000 Total energy: -341.714634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.714634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.714634 (E_RNA) where: Base-Base interactions energy: -197.106 where: short stacking energy: -131.710 Base-Backbone interact. energy: -0.099 local terms energy: -144.509646 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -285.222622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.222622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.223068 (E_RNA) where: Base-Base interactions energy: -157.502 where: short stacking energy: -97.445 Base-Backbone interact. energy: -0.123 local terms energy: -127.597611 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -231.180777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.180777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.180777 (E_RNA) where: Base-Base interactions energy: -123.995 where: short stacking energy: -68.114 Base-Backbone interact. energy: 1.020 local terms energy: -108.205706 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -14.914 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: 8 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -207.597096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.597096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.598187 (E_RNA) where: Base-Base interactions energy: -97.839 where: short stacking energy: -70.171 Base-Backbone interact. energy: -0.523 local terms energy: -109.235911 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -173.257622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.257622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.257622 (E_RNA) where: Base-Base interactions energy: -92.486 where: short stacking energy: -62.113 Base-Backbone interact. energy: -0.538 local terms energy: -80.233709 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -7.175 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: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -156.232997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.232997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.244555 (E_RNA) where: Base-Base interactions energy: -70.933 where: short stacking energy: -45.825 Base-Backbone interact. energy: -0.221 local terms energy: -85.090625 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -0.160 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -169.730231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.730231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.803899 (E_RNA) where: Base-Base interactions energy: -74.540 where: short stacking energy: -48.669 Base-Backbone interact. energy: -1.025 local terms energy: -94.239028 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -6.151 Dist. restrs. and SS energy: 0.074 (S_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: 319 Temperature: 1.350000 Total energy: -141.787940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.787940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.794324 (E_RNA) where: Base-Base interactions energy: -66.888 where: short stacking energy: -45.334 Base-Backbone interact. energy: -0.572 local terms energy: -74.333646 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -3.420 Dist. restrs. and SS energy: 0.006 (S_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: 320 Temperature: 0.900000 Total energy: -334.974572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.974572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.974572 (E_RNA) where: Base-Base interactions energy: -193.521 where: short stacking energy: -128.534 Base-Backbone interact. energy: -0.037 local terms energy: -141.415797 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -283.265977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.265977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.350695 (E_RNA) where: Base-Base interactions energy: -162.089 where: short stacking energy: -109.798 Base-Backbone interact. energy: 0.005 local terms energy: -121.266447 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 0.085 (S_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: 320 Temperature: 1.028571 Total energy: -236.756230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.756230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.802054 (E_RNA) where: Base-Base interactions energy: -129.400 where: short stacking energy: -80.859 Base-Backbone interact. energy: -0.398 local terms energy: -107.004725 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -208.577800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.577800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.595685 (E_RNA) where: Base-Base interactions energy: -102.217 where: short stacking energy: -75.416 Base-Backbone interact. energy: 2.330 local terms energy: -108.708289 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -172.650629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.650629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.650629 (E_RNA) where: Base-Base interactions energy: -81.767 where: short stacking energy: -54.342 Base-Backbone interact. energy: -0.364 local terms energy: -90.519099 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -161.702206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.702206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.702206 (E_RNA) where: Base-Base interactions energy: -79.136 where: short stacking energy: -42.034 Base-Backbone interact. energy: -0.158 local terms energy: -82.407775 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: 2.711 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -167.256601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.256601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.276562 (E_RNA) where: Base-Base interactions energy: -75.538 where: short stacking energy: -42.136 Base-Backbone interact. energy: -0.839 local terms energy: -90.899456 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -5.274 Dist. restrs. and SS energy: 0.020 (S_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: 320 Temperature: 1.350000 Total energy: -134.636456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.636456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.776404 (E_RNA) where: Base-Base interactions energy: -56.921 where: short stacking energy: -34.381 Base-Backbone interact. energy: -0.581 local terms energy: -77.274254 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: 1.007 Dist. restrs. and SS energy: 0.140 (S_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: 321 Temperature: 0.900000 Total energy: -324.009189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.009189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.009189 (E_RNA) where: Base-Base interactions energy: -186.286 where: short stacking energy: -127.287 Base-Backbone interact. energy: -0.048 local terms energy: -137.674509 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -38.848 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: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -246.169182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.169182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.224060 (E_RNA) where: Base-Base interactions energy: -131.136 where: short stacking energy: -80.056 Base-Backbone interact. energy: 0.466 local terms energy: -115.554733 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 0.055 (S_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: 321 Temperature: 1.028571 Total energy: -280.701815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.701815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.748208 (E_RNA) where: Base-Base interactions energy: -156.298 where: short stacking energy: -98.122 Base-Backbone interact. energy: 1.220 local terms energy: -125.669435 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -200.806597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.806597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.814925 (E_RNA) where: Base-Base interactions energy: -99.857 where: short stacking energy: -76.732 Base-Backbone interact. energy: 0.344 local terms energy: -101.301667 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -185.068580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.068580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.094922 (E_RNA) where: Base-Base interactions energy: -86.392 where: short stacking energy: -62.734 Base-Backbone interact. energy: -1.173 local terms energy: -97.529380 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -12.514 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -165.867586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.867586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.968107 (E_RNA) where: Base-Base interactions energy: -76.314 where: short stacking energy: -49.661 Base-Backbone interact. energy: -0.428 local terms energy: -89.225690 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -8.491 Dist. restrs. and SS energy: 0.101 (S_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: 321 Temperature: 1.285714 Total energy: -157.727328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.727328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.786942 (E_RNA) where: Base-Base interactions energy: -70.231 where: short stacking energy: -46.164 Base-Backbone interact. energy: -0.387 local terms energy: -87.169589 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -3.186 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: 0.060 (S_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: 321 Temperature: 1.350000 Total energy: -142.896996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.896996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.660802 (E_RNA) where: Base-Base interactions energy: -52.666 where: short stacking energy: -40.023 Base-Backbone interact. energy: -0.502 local terms energy: -91.492711 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -2.268 Dist. restrs. and SS energy: 1.764 (S_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: 322 Temperature: 0.900000 Total energy: -322.164417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.164417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.243628 (E_RNA) where: Base-Base interactions energy: -182.404 where: short stacking energy: -122.979 Base-Backbone interact. energy: -0.022 local terms energy: -139.818168 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.079 (S_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: 322 Temperature: 0.964286 Total energy: -247.610326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.610326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.628729 (E_RNA) where: Base-Base interactions energy: -141.603 where: short stacking energy: -87.529 Base-Backbone interact. energy: -0.165 local terms energy: -105.860529 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -20.120 Dist. restrs. and SS energy: 0.018 (S_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: 322 Temperature: 1.028571 Total energy: -262.486338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.486338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.486338 (E_RNA) where: Base-Base interactions energy: -139.184 where: short stacking energy: -86.796 Base-Backbone interact. energy: -0.732 local terms energy: -122.570641 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -14.310 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: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -202.264663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.264663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.264663 (E_RNA) where: Base-Base interactions energy: -97.272 where: short stacking energy: -65.000 Base-Backbone interact. energy: -0.305 local terms energy: -104.687769 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -16.559 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: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -184.995768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.995768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.013492 (E_RNA) where: Base-Base interactions energy: -77.238 where: short stacking energy: -52.975 Base-Backbone interact. energy: -0.154 local terms energy: -107.621338 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -164.374977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.374977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.533545 (E_RNA) where: Base-Base interactions energy: -73.996 where: short stacking energy: -49.592 Base-Backbone interact. energy: -0.294 local terms energy: -90.242873 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: 1.880 Dist. restrs. and SS energy: 0.159 (S_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: 322 Temperature: 1.285714 Total energy: -151.920769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.920769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.973398 (E_RNA) where: Base-Base interactions energy: -75.991 where: short stacking energy: -43.241 Base-Backbone interact. energy: 1.404 local terms energy: -77.386043 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: 2.908 Dist. restrs. and SS energy: 0.053 (S_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: 322 Temperature: 1.350000 Total energy: -100.081801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.081801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.450815 (E_RNA) where: Base-Base interactions energy: -38.917 where: short stacking energy: -33.834 Base-Backbone interact. energy: 1.715 local terms energy: -68.248895 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: 3.084 Dist. restrs. and SS energy: 5.369 (S_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: 323 Temperature: 0.900000 Total energy: -328.935452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.935452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.935452 (E_RNA) where: Base-Base interactions energy: -188.258 where: short stacking energy: -124.728 Base-Backbone interact. energy: -0.047 local terms energy: -140.630259 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -267.564389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.564389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.724582 (E_RNA) where: Base-Base interactions energy: -149.929 where: short stacking energy: -97.733 Base-Backbone interact. energy: 1.684 local terms energy: -119.479764 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 0.160 (S_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: 323 Temperature: 1.028571 Total energy: -243.448267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.448267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.492479 (E_RNA) where: Base-Base interactions energy: -136.685 where: short stacking energy: -80.167 Base-Backbone interact. energy: -0.125 local terms energy: -106.682306 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -13.910 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -181.748696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.748696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.788760 (E_RNA) where: Base-Base interactions energy: -83.490 where: short stacking energy: -51.572 Base-Backbone interact. energy: -1.003 local terms energy: -97.295862 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -5.585 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -191.907602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.907602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.907602 (E_RNA) where: Base-Base interactions energy: -87.498 where: short stacking energy: -57.294 Base-Backbone interact. energy: -0.329 local terms energy: -104.080523 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -160.976111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.976111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.065726 (E_RNA) where: Base-Base interactions energy: -75.610 where: short stacking energy: -50.220 Base-Backbone interact. energy: -0.365 local terms energy: -85.091264 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -128.367381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.367381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.367381 (E_RNA) where: Base-Base interactions energy: -51.585 where: short stacking energy: -27.852 Base-Backbone interact. energy: 6.371 local terms energy: -83.152877 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -0.439 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -102.699033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.699033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.283115 (E_RNA) where: Base-Base interactions energy: -25.321 where: short stacking energy: -24.106 Base-Backbone interact. energy: -0.626 local terms energy: -80.336437 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: 1.929 Dist. restrs. and SS energy: 3.584 (S_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: 324 Temperature: 0.900000 Total energy: -330.450103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.450103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.475478 (E_RNA) where: Base-Base interactions energy: -190.208 where: short stacking energy: -124.199 Base-Backbone interact. energy: -0.066 local terms energy: -140.201383 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.025 (S_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: 324 Temperature: 0.964286 Total energy: -274.889853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.889853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.889853 (E_RNA) where: Base-Base interactions energy: -152.994 where: short stacking energy: -101.945 Base-Backbone interact. energy: 0.357 local terms energy: -122.252851 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -25.696 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: 2 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -229.285930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.285930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.341023 (E_RNA) where: Base-Base interactions energy: -126.057 where: short stacking energy: -75.070 Base-Backbone interact. energy: -0.765 local terms energy: -102.518665 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -13.147 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -190.991144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.991144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.991144 (E_RNA) where: Base-Base interactions energy: -95.002 where: short stacking energy: -60.786 Base-Backbone interact. energy: -0.414 local terms energy: -95.574197 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -7.506 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: 8 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -168.406289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.406289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.422513 (E_RNA) where: Base-Base interactions energy: -74.232 where: short stacking energy: -51.447 Base-Backbone interact. energy: -0.317 local terms energy: -93.873071 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -3.719 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -161.996735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.996735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.996735 (E_RNA) where: Base-Base interactions energy: -68.374 where: short stacking energy: -41.185 Base-Backbone interact. energy: -0.318 local terms energy: -93.304671 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -16.914 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: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -129.818432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.818432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.202104 (E_RNA) where: Base-Base interactions energy: -52.620 where: short stacking energy: -40.918 Base-Backbone interact. energy: 0.830 local terms energy: -80.412194 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -1.489 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -111.511309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.511309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.182419 (E_RNA) where: Base-Base interactions energy: -35.115 where: short stacking energy: -34.125 Base-Backbone interact. energy: 2.259 local terms energy: -80.325573 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: 0.430 Dist. restrs. and SS energy: 1.671 (S_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: 325 Temperature: 0.900000 Total energy: -331.908506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.908506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.011701 (E_RNA) where: Base-Base interactions energy: -183.744 where: short stacking energy: -123.202 Base-Backbone interact. energy: -0.009 local terms energy: -148.259337 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -257.152214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.152214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.158776 (E_RNA) where: Base-Base interactions energy: -138.904 where: short stacking energy: -90.673 Base-Backbone interact. energy: 4.803 local terms energy: -123.057776 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.007 (S_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: 325 Temperature: 1.028571 Total energy: -254.228635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.228635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.280705 (E_RNA) where: Base-Base interactions energy: -143.838 where: short stacking energy: -93.276 Base-Backbone interact. energy: -0.100 local terms energy: -110.342897 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -193.895284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.895284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.095201 (E_RNA) where: Base-Base interactions energy: -100.440 where: short stacking energy: -63.740 Base-Backbone interact. energy: -0.214 local terms energy: -93.441002 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -11.702 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -127.521112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.521112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.528970 (E_RNA) where: Base-Base interactions energy: -53.128 where: short stacking energy: -32.179 Base-Backbone interact. energy: 0.694 local terms energy: -75.095587 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: 2.028 Dist. restrs. and SS energy: 0.008 (S_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: 1.221429 Total energy: -178.564034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.564034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.723381 (E_RNA) where: Base-Base interactions energy: -83.400 where: short stacking energy: -50.977 Base-Backbone interact. energy: -0.639 local terms energy: -94.683906 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -7.944 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -113.012913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.012913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.960111 (E_RNA) where: Base-Base interactions energy: -37.095 where: short stacking energy: -26.247 Base-Backbone interact. energy: 0.713 local terms energy: -78.578976 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: 7.349 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -106.433511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.433511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.940130 (E_RNA) where: Base-Base interactions energy: -34.802 where: short stacking energy: -18.899 Base-Backbone interact. energy: 1.175 local terms energy: -73.313048 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -5.166 tors. eta vs tors. theta energy: 1.215 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -319.663726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.663726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.666766 (E_RNA) where: Base-Base interactions energy: -180.842 where: short stacking energy: -115.311 Base-Backbone interact. energy: 0.524 local terms energy: -139.348937 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 0.003 (S_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: 326 Temperature: 0.964286 Total energy: -259.541003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.541003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.665220 (E_RNA) where: Base-Base interactions energy: -142.974 where: short stacking energy: -94.338 Base-Backbone interact. energy: -0.086 local terms energy: -116.605118 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 0.124 (S_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: 326 Temperature: 1.028571 Total energy: -258.737595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.737595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.742320 (E_RNA) where: Base-Base interactions energy: -134.779 where: short stacking energy: -82.673 Base-Backbone interact. energy: -1.159 local terms energy: -122.804394 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -16.500 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -193.773013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.773013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.811010 (E_RNA) where: Base-Base interactions energy: -87.579 where: short stacking energy: -52.172 Base-Backbone interact. energy: 0.540 local terms energy: -106.771922 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -10.848 Dist. restrs. and SS energy: 0.038 (S_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: 326 Temperature: 1.157143 Total energy: -199.979035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.979035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.093142 (E_RNA) where: Base-Base interactions energy: -103.707 where: short stacking energy: -67.806 Base-Backbone interact. energy: -0.350 local terms energy: -96.035689 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -149.884075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.884075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.899498 (E_RNA) where: Base-Base interactions energy: -67.796 where: short stacking energy: -43.891 Base-Backbone interact. energy: 0.664 local terms energy: -82.767247 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: 4.539 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -88.181843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.181843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.001392 (E_RNA) where: Base-Base interactions energy: -24.333 where: short stacking energy: -6.741 Base-Backbone interact. energy: 2.518 local terms energy: -67.185852 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: 13.140 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -112.293127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.293127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.940757 (E_RNA) where: Base-Base interactions energy: -49.292 where: short stacking energy: -37.754 Base-Backbone interact. energy: 3.497 local terms energy: -67.145481 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -6.751 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -3.271 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -322.712718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.712718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.770501 (E_RNA) where: Base-Base interactions energy: -183.336 where: short stacking energy: -123.152 Base-Backbone interact. energy: -0.018 local terms energy: -139.416273 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.058 (S_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: 327 Temperature: 0.964286 Total energy: -249.407823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.407823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.602792 (E_RNA) where: Base-Base interactions energy: -133.183 where: short stacking energy: -88.794 Base-Backbone interact. energy: -0.373 local terms energy: -116.046641 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -14.534 Dist. restrs. and SS energy: 0.195 (S_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: 327 Temperature: 1.028571 Total energy: -221.932548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.932548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.932548 (E_RNA) where: Base-Base interactions energy: -118.971 where: short stacking energy: -70.070 Base-Backbone interact. energy: -0.096 local terms energy: -102.865852 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -6.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -190.742294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.742294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.784870 (E_RNA) where: Base-Base interactions energy: -83.800 where: short stacking energy: -52.897 Base-Backbone interact. energy: -0.260 local terms energy: -106.724874 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -186.990001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.990001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.176072 (E_RNA) where: Base-Base interactions energy: -86.136 where: short stacking energy: -67.978 Base-Backbone interact. energy: -0.342 local terms energy: -100.697946 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -13.573 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -156.439772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.439772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.736943 (E_RNA) where: Base-Base interactions energy: -67.657 where: short stacking energy: -43.146 Base-Backbone interact. energy: -0.153 local terms energy: -88.926974 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -6.639 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -143.580566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.580566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.781712 (E_RNA) where: Base-Base interactions energy: -60.957 where: short stacking energy: -30.502 Base-Backbone interact. energy: 0.744 local terms energy: -83.568001 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: 4.441 Dist. restrs. and SS energy: 0.201 (S_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: 327 Temperature: 1.350000 Total energy: -138.070989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.070989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.105726 (E_RNA) where: Base-Base interactions energy: -50.489 where: short stacking energy: -24.772 Base-Backbone interact. energy: 0.712 local terms energy: -88.328206 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -1.064 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -324.654011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.654011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.764248 (E_RNA) where: Base-Base interactions energy: -184.551 where: short stacking energy: -120.954 Base-Backbone interact. energy: -0.005 local terms energy: -140.208321 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -257.232336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.232336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.319523 (E_RNA) where: Base-Base interactions energy: -144.962 where: short stacking energy: -86.089 Base-Backbone interact. energy: -0.754 local terms energy: -111.603948 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -17.046 Dist. restrs. and SS energy: 0.087 (S_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: 328 Temperature: 1.028571 Total energy: -219.946668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.946668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.967208 (E_RNA) where: Base-Base interactions energy: -108.753 where: short stacking energy: -64.524 Base-Backbone interact. energy: -0.625 local terms energy: -110.589173 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -178.161816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.161816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.240794 (E_RNA) where: Base-Base interactions energy: -79.752 where: short stacking energy: -58.897 Base-Backbone interact. energy: -1.100 local terms energy: -97.388747 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -151.245514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.245514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.250949 (E_RNA) where: Base-Base interactions energy: -69.770 where: short stacking energy: -39.682 Base-Backbone interact. energy: -0.715 local terms energy: -80.765216 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: 0.032 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -159.113941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.113941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.141003 (E_RNA) where: Base-Base interactions energy: -70.439 where: short stacking energy: -53.907 Base-Backbone interact. energy: -0.417 local terms energy: -88.284825 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: 0.027 (S_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: 328 Temperature: 1.285714 Total energy: -143.873593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.873593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.873593 (E_RNA) where: Base-Base interactions energy: -66.322 where: short stacking energy: -44.363 Base-Backbone interact. energy: -0.294 local terms energy: -77.257051 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -133.319454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.319454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.347423 (E_RNA) where: Base-Base interactions energy: -55.851 where: short stacking energy: -40.274 Base-Backbone interact. energy: 1.358 local terms energy: -78.854021 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: 2.645 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -310.552752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.552752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.603287 (E_RNA) where: Base-Base interactions energy: -172.010 where: short stacking energy: -119.669 Base-Backbone interact. energy: -0.602 local terms energy: -137.991286 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 0.051 (S_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: 329 Temperature: 0.964286 Total energy: -249.637137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.637137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.737909 (E_RNA) where: Base-Base interactions energy: -135.569 where: short stacking energy: -85.020 Base-Backbone interact. energy: -0.913 local terms energy: -113.255403 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: 0.101 (S_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: 329 Temperature: 1.028571 Total energy: -244.535767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.535767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.547852 (E_RNA) where: Base-Base interactions energy: -128.705 where: short stacking energy: -77.240 Base-Backbone interact. energy: -0.387 local terms energy: -115.456267 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -179.050713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.050713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.128886 (E_RNA) where: Base-Base interactions energy: -81.973 where: short stacking energy: -48.792 Base-Backbone interact. energy: -1.052 local terms energy: -96.103305 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: 0.718 Dist. restrs. and SS energy: 0.078 (S_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: 329 Temperature: 1.157143 Total energy: -176.704517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.704517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.704883 (E_RNA) where: Base-Base interactions energy: -82.126 where: short stacking energy: -53.518 Base-Backbone interact. energy: -0.496 local terms energy: -94.082618 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -4.007 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: 3 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -145.916072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.916072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.116404 (E_RNA) where: Base-Base interactions energy: -50.028 where: short stacking energy: -28.589 Base-Backbone interact. energy: -0.224 local terms energy: -95.864943 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -3.622 Dist. restrs. and SS energy: 0.200 (S_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: 329 Temperature: 1.285714 Total energy: -155.184810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.184810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.455281 (E_RNA) where: Base-Base interactions energy: -64.130 where: short stacking energy: -41.202 Base-Backbone interact. energy: -0.432 local terms energy: -90.893095 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -10.207 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -122.030431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.030431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.091581 (E_RNA) where: Base-Base interactions energy: -50.691 where: short stacking energy: -25.679 Base-Backbone interact. energy: 2.214 local terms energy: -73.614350 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: 6.127 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -314.536433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.536433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.536433 (E_RNA) where: Base-Base interactions energy: -185.489 where: short stacking energy: -119.685 Base-Backbone interact. energy: -0.193 local terms energy: -128.853855 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -35.908 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: 5 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -278.657078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.657078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.679810 (E_RNA) where: Base-Base interactions energy: -156.145 where: short stacking energy: -93.096 Base-Backbone interact. energy: -0.428 local terms energy: -122.106670 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -25.101 Dist. restrs. and SS energy: 0.023 (S_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: 330 Temperature: 1.028571 Total energy: -255.700474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.700474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.700474 (E_RNA) where: Base-Base interactions energy: -146.971 where: short stacking energy: -92.243 Base-Backbone interact. energy: 0.860 local terms energy: -109.589317 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -204.724991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.724991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.066363 (E_RNA) where: Base-Base interactions energy: -95.741 where: short stacking energy: -68.680 Base-Backbone interact. energy: 0.883 local terms energy: -110.208468 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -14.746 Dist. restrs. and SS energy: 0.341 (S_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: 330 Temperature: 1.157143 Total energy: -173.459551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.459551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.459551 (E_RNA) where: Base-Base interactions energy: -85.264 where: short stacking energy: -54.591 Base-Backbone interact. energy: 2.259 local terms energy: -90.454448 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -9.417 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -154.952398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.952398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.187422 (E_RNA) where: Base-Base interactions energy: -69.453 where: short stacking energy: -53.190 Base-Backbone interact. energy: -0.268 local terms energy: -85.466655 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -0.518 tors. eta vs tors. theta energy: -8.505 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -149.832715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.832715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.850763 (E_RNA) where: Base-Base interactions energy: -62.851 where: short stacking energy: -32.374 Base-Backbone interact. energy: -0.566 local terms energy: -86.433826 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: 3.520 Dist. restrs. and SS energy: 0.018 (S_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: 330 Temperature: 1.350000 Total energy: -102.141946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.141946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.634774 (E_RNA) where: Base-Base interactions energy: -39.902 where: short stacking energy: -32.180 Base-Backbone interact. energy: -0.378 local terms energy: -62.354519 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: 1.318 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -316.278340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.278340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.426783 (E_RNA) where: Base-Base interactions energy: -180.059 where: short stacking energy: -115.807 Base-Backbone interact. energy: -0.146 local terms energy: -136.221598 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 0.148 (S_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: 331 Temperature: 0.964286 Total energy: -277.193696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.193696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.199951 (E_RNA) where: Base-Base interactions energy: -150.033 where: short stacking energy: -91.873 Base-Backbone interact. energy: -1.410 local terms energy: -125.756628 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.006 (S_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: 1.028571 Total energy: -266.844622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.844622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.874473 (E_RNA) where: Base-Base interactions energy: -141.916 where: short stacking energy: -87.031 Base-Backbone interact. energy: 0.690 local terms energy: -125.648392 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -27.495 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -179.874707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.874707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.876868 (E_RNA) where: Base-Base interactions energy: -83.954 where: short stacking energy: -56.968 Base-Backbone interact. energy: 0.392 local terms energy: -96.314768 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -7.379 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -172.674340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.674340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.677679 (E_RNA) where: Base-Base interactions energy: -79.693 where: short stacking energy: -45.673 Base-Backbone interact. energy: -0.113 local terms energy: -92.872012 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -5.470 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -172.008610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.008610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.011824 (E_RNA) where: Base-Base interactions energy: -85.625 where: short stacking energy: -48.776 Base-Backbone interact. energy: 0.989 local terms energy: -87.375895 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -0.871 Dist. restrs. and SS energy: 0.003 (S_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: 331 Temperature: 1.285714 Total energy: -131.448994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.448994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.561811 (E_RNA) where: Base-Base interactions energy: -50.793 where: short stacking energy: -30.877 Base-Backbone interact. energy: -0.535 local terms energy: -80.234061 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -4.095 Dist. restrs. and SS energy: 0.113 (S_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: 331 Temperature: 1.350000 Total energy: -109.988085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.988085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.824760 (E_RNA) where: Base-Base interactions energy: -36.785 where: short stacking energy: -28.584 Base-Backbone interact. energy: -0.699 local terms energy: -74.340709 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -2.938 Dist. restrs. and SS energy: 1.837 (S_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: 332 Temperature: 0.900000 Total energy: -319.254690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.254690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.359215 (E_RNA) where: Base-Base interactions energy: -191.501 where: short stacking energy: -118.900 Base-Backbone interact. energy: -0.134 local terms energy: -127.724705 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 0.105 (S_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: 332 Temperature: 0.964286 Total energy: -269.236902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.236902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.236902 (E_RNA) where: Base-Base interactions energy: -151.615 where: short stacking energy: -88.519 Base-Backbone interact. energy: -0.478 local terms energy: -117.143540 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.028571 Total energy: -239.155250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.155250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.560772 (E_RNA) where: Base-Base interactions energy: -131.690 where: short stacking energy: -83.719 Base-Backbone interact. energy: -1.305 local terms energy: -106.566093 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -16.601 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -171.098979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.098979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.370714 (E_RNA) where: Base-Base interactions energy: -81.460 where: short stacking energy: -61.511 Base-Backbone interact. energy: -1.217 local terms energy: -88.693474 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -7.557 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -201.433216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.433216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.458130 (E_RNA) where: Base-Base interactions energy: -91.666 where: short stacking energy: -60.731 Base-Backbone interact. energy: -1.005 local terms energy: -108.786940 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -158.877506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.877506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.895011 (E_RNA) where: Base-Base interactions energy: -69.664 where: short stacking energy: -46.108 Base-Backbone interact. energy: -0.091 local terms energy: -89.140312 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -6.980 Dist. restrs. and SS energy: 0.018 (S_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: 332 Temperature: 1.285714 Total energy: -115.710233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.710233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.002513 (E_RNA) where: Base-Base interactions energy: -37.764 where: short stacking energy: -31.138 Base-Backbone interact. energy: 1.232 local terms energy: -80.470342 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -5.191 Dist. restrs. and SS energy: 1.292 (S_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: 332 Temperature: 1.350000 Total energy: -100.633938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.633938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.739822 (E_RNA) where: Base-Base interactions energy: -24.350 where: short stacking energy: -20.085 Base-Backbone interact. energy: -0.670 local terms energy: -79.719342 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: 3.054 Dist. restrs. and SS energy: 4.106 (S_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: 333 Temperature: 0.900000 Total energy: -316.462466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.462466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.462466 (E_RNA) where: Base-Base interactions energy: -177.496 where: short stacking energy: -112.518 Base-Backbone interact. energy: -0.049 local terms energy: -138.917808 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -34.453 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: 5 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -278.465016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.465016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.554268 (E_RNA) where: Base-Base interactions energy: -151.012 where: short stacking energy: -88.072 Base-Backbone interact. energy: -0.679 local terms energy: -126.863505 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 0.089 (S_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: 1.028571 Total energy: -232.673666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.673666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.022310 (E_RNA) where: Base-Base interactions energy: -128.120 where: short stacking energy: -78.412 Base-Backbone interact. energy: -1.049 local terms energy: -103.853328 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -211.677352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.677352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.703560 (E_RNA) where: Base-Base interactions energy: -107.409 where: short stacking energy: -82.380 Base-Backbone interact. energy: -0.314 local terms energy: -103.981205 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 0.026 (S_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: 333 Temperature: 1.157143 Total energy: -168.382817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.382817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.681961 (E_RNA) where: Base-Base interactions energy: -80.433 where: short stacking energy: -62.285 Base-Backbone interact. energy: -0.630 local terms energy: -87.619040 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -137.176131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.176131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.280742 (E_RNA) where: Base-Base interactions energy: -60.522 where: short stacking energy: -48.077 Base-Backbone interact. energy: -0.633 local terms energy: -77.125715 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: 2.138 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -139.034428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.034428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.453313 (E_RNA) where: Base-Base interactions energy: -64.858 where: short stacking energy: -40.101 Base-Backbone interact. energy: -0.372 local terms energy: -74.222443 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -0.289 Dist. restrs. and SS energy: 0.419 (S_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: 333 Temperature: 1.350000 Total energy: -109.132027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.132027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.007064 (E_RNA) where: Base-Base interactions energy: -50.905 where: short stacking energy: -44.852 Base-Backbone interact. energy: -0.329 local terms energy: -62.773195 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: 0.043 Dist. restrs. and SS energy: 4.875 (S_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: 334 Temperature: 0.900000 Total energy: -310.394958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.394958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.394958 (E_RNA) where: Base-Base interactions energy: -177.662 where: short stacking energy: -115.261 Base-Backbone interact. energy: -0.039 local terms energy: -132.694398 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -282.396581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.396581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.485857 (E_RNA) where: Base-Base interactions energy: -153.745 where: short stacking energy: -99.323 Base-Backbone interact. energy: 0.007 local terms energy: -128.748239 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 0.089 (S_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: 1.028571 Total energy: -266.966447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.966447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.006915 (E_RNA) where: Base-Base interactions energy: -148.547 where: short stacking energy: -89.213 Base-Backbone interact. energy: 0.854 local terms energy: -119.314138 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -195.785648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.785648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.785648 (E_RNA) where: Base-Base interactions energy: -91.982 where: short stacking energy: -56.749 Base-Backbone interact. energy: -2.653 local terms energy: -101.150709 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -5.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -156.037071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.037071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.830008 (E_RNA) where: Base-Base interactions energy: -66.043 where: short stacking energy: -48.290 Base-Backbone interact. energy: -0.318 local terms energy: -91.469784 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: 0.360 Dist. restrs. and SS energy: 1.793 (S_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: 334 Temperature: 1.221429 Total energy: -159.200465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.200465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.200465 (E_RNA) where: Base-Base interactions energy: -70.761 where: short stacking energy: -39.124 Base-Backbone interact. energy: -0.496 local terms energy: -87.943337 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -4.304 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -163.346362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.346362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.403630 (E_RNA) where: Base-Base interactions energy: -69.860 where: short stacking energy: -48.168 Base-Backbone interact. energy: -0.324 local terms energy: -93.219567 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -3.154 Dist. restrs. and SS energy: 0.057 (S_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: 334 Temperature: 1.350000 Total energy: -109.287544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.287544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.198758 (E_RNA) where: Base-Base interactions energy: -43.281 where: short stacking energy: -30.532 Base-Backbone interact. energy: 3.050 local terms energy: -69.967879 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: 5.338 Dist. restrs. and SS energy: 0.911 (S_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: 335 Temperature: 0.900000 Total energy: -308.027082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.027082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.138541 (E_RNA) where: Base-Base interactions energy: -182.865 where: short stacking energy: -122.063 Base-Backbone interact. energy: -0.091 local terms energy: -125.182693 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -274.771824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.771824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.771824 (E_RNA) where: Base-Base interactions energy: -153.977 where: short stacking energy: -88.909 Base-Backbone interact. energy: -1.517 local terms energy: -119.277761 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -261.270471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.270471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.270471 (E_RNA) where: Base-Base interactions energy: -147.353 where: short stacking energy: -90.945 Base-Backbone interact. energy: -0.225 local terms energy: -113.692122 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -20.819 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: 8 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -181.916261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.916261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.916261 (E_RNA) where: Base-Base interactions energy: -86.432 where: short stacking energy: -59.047 Base-Backbone interact. energy: -0.318 local terms energy: -95.166802 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -2.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -174.351850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.351850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.736776 (E_RNA) where: Base-Base interactions energy: -75.103 where: short stacking energy: -55.580 Base-Backbone interact. energy: -0.314 local terms energy: -103.320445 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -174.919445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.919445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.980165 (E_RNA) where: Base-Base interactions energy: -89.805 where: short stacking energy: -63.568 Base-Backbone interact. energy: 0.751 local terms energy: -85.926491 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -10.095 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -10.333 Dist. restrs. and SS energy: 0.061 (S_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: 335 Temperature: 1.285714 Total energy: -134.658450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.658450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.691879 (E_RNA) where: Base-Base interactions energy: -68.135 where: short stacking energy: -40.727 Base-Backbone interact. energy: -0.597 local terms energy: -65.959573 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: 4.624 Dist. restrs. and SS energy: 0.033 (S_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: 335 Temperature: 1.350000 Total energy: -136.349889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.349889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.349889 (E_RNA) where: Base-Base interactions energy: -68.829 where: short stacking energy: -36.360 Base-Backbone interact. energy: -0.632 local terms energy: -66.888169 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: 0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -328.682055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.682055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.682055 (E_RNA) where: Base-Base interactions energy: -183.673 where: short stacking energy: -129.148 Base-Backbone interact. energy: -0.001 local terms energy: -145.007207 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -45.290 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: 336 Temperature: 0.964286 Total energy: -236.102781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.102781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.102781 (E_RNA) where: Base-Base interactions energy: -120.462 where: short stacking energy: -73.801 Base-Backbone interact. energy: 1.208 local terms energy: -116.849339 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -291.805141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.805141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.805141 (E_RNA) where: Base-Base interactions energy: -167.524 where: short stacking energy: -101.442 Base-Backbone interact. energy: -0.272 local terms energy: -124.009896 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -199.188732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.188732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.211152 (E_RNA) where: Base-Base interactions energy: -103.408 where: short stacking energy: -72.189 Base-Backbone interact. energy: 0.465 local terms energy: -96.267423 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -14.515 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -175.639642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.639642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.639642 (E_RNA) where: Base-Base interactions energy: -73.436 where: short stacking energy: -56.659 Base-Backbone interact. energy: -0.386 local terms energy: -101.817773 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -8.736 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -188.990371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.990371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.839774 (E_RNA) where: Base-Base interactions energy: -100.680 where: short stacking energy: -75.356 Base-Backbone interact. energy: -0.229 local terms energy: -91.930121 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 3.849 (S_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: 336 Temperature: 1.285714 Total energy: -123.033467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.033467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.086310 (E_RNA) where: Base-Base interactions energy: -62.675 where: short stacking energy: -31.509 Base-Backbone interact. energy: -0.294 local terms energy: -60.117964 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -4.387 tors. eta vs tors. theta energy: 11.037 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -140.950844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.950844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.060207 (E_RNA) where: Base-Base interactions energy: -73.072 where: short stacking energy: -42.744 Base-Backbone interact. energy: -1.488 local terms energy: -66.499927 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -0.132 Dist. restrs. and SS energy: 0.109 (S_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: 337 Temperature: 0.900000 Total energy: -328.565692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.565692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.646619 (E_RNA) where: Base-Base interactions energy: -185.521 where: short stacking energy: -124.312 Base-Backbone interact. energy: -0.323 local terms energy: -142.802024 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.081 (S_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: 337 Temperature: 0.964286 Total energy: -285.263646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.263646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.284073 (E_RNA) where: Base-Base interactions energy: -161.513 where: short stacking energy: -96.103 Base-Backbone interact. energy: 0.337 local terms energy: -124.108090 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -24.772 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -248.770012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.770012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.774875 (E_RNA) where: Base-Base interactions energy: -135.792 where: short stacking energy: -84.357 Base-Backbone interact. energy: -0.026 local terms energy: -112.956436 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -18.415 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -167.717057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.717057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.745878 (E_RNA) where: Base-Base interactions energy: -82.822 where: short stacking energy: -57.614 Base-Backbone interact. energy: -0.239 local terms energy: -84.684040 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -4.403 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -193.578993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.578993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.578993 (E_RNA) where: Base-Base interactions energy: -90.750 where: short stacking energy: -60.653 Base-Backbone interact. energy: -0.432 local terms energy: -102.396439 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -19.049 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: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -126.634096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.634096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.757176 (E_RNA) where: Base-Base interactions energy: -53.942 where: short stacking energy: -34.828 Base-Backbone interact. energy: -0.292 local terms energy: -72.522966 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: 4.104 Dist. restrs. and SS energy: 0.123 (S_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: 337 Temperature: 1.285714 Total energy: -149.981401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.981401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.243055 (E_RNA) where: Base-Base interactions energy: -68.847 where: short stacking energy: -42.536 Base-Backbone interact. energy: -0.537 local terms energy: -81.859215 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -1.651 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -123.816095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.816095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.899910 (E_RNA) where: Base-Base interactions energy: -57.030 where: short stacking energy: -32.765 Base-Backbone interact. energy: -0.709 local terms energy: -66.160187 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: 7.223 Dist. restrs. and SS energy: 0.084 (S_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: -300.889412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.889412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.889412 (E_RNA) where: Base-Base interactions energy: -168.517 where: short stacking energy: -102.964 Base-Backbone interact. energy: -0.074 local terms energy: -132.298835 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -28.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -317.774204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.774204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.831940 (E_RNA) where: Base-Base interactions energy: -174.207 where: short stacking energy: -119.830 Base-Backbone interact. energy: -0.023 local terms energy: -143.601819 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -255.658600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.658600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.658600 (E_RNA) where: Base-Base interactions energy: -137.707 where: short stacking energy: -80.410 Base-Backbone interact. energy: -0.354 local terms energy: -117.597374 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -185.697976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.697976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.697976 (E_RNA) where: Base-Base interactions energy: -81.985 where: short stacking energy: -50.097 Base-Backbone interact. energy: 0.016 local terms energy: -103.729034 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -8.810 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: 8 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -182.653353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.653353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.683627 (E_RNA) where: Base-Base interactions energy: -89.628 where: short stacking energy: -44.983 Base-Backbone interact. energy: -0.254 local terms energy: -92.801356 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -3.414 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -160.022523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.022523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.263166 (E_RNA) where: Base-Base interactions energy: -66.282 where: short stacking energy: -46.359 Base-Backbone interact. energy: -0.214 local terms energy: -93.767405 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -0.332 Dist. restrs. and SS energy: 0.241 (S_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: 338 Temperature: 1.285714 Total energy: -152.651065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.651065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.417620 (E_RNA) where: Base-Base interactions energy: -70.933 where: short stacking energy: -43.515 Base-Backbone interact. energy: 0.667 local terms energy: -85.151468 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: 0.956 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -108.769368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.769368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.769368 (E_RNA) where: Base-Base interactions energy: -48.585 where: short stacking energy: -26.598 Base-Backbone interact. energy: 0.173 local terms energy: -60.356821 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: 3.165 tors. eta vs tors. theta energy: 5.119 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -298.319981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.319981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.367499 (E_RNA) where: Base-Base interactions energy: -171.915 where: short stacking energy: -111.267 Base-Backbone interact. energy: -0.154 local terms energy: -126.298585 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 0.048 (S_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: 339 Temperature: 0.964286 Total energy: -308.558272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.558272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.760732 (E_RNA) where: Base-Base interactions energy: -179.342 where: short stacking energy: -117.694 Base-Backbone interact. energy: -0.037 local terms energy: -129.382585 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -239.888098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.888098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.888098 (E_RNA) where: Base-Base interactions energy: -123.405 where: short stacking energy: -72.945 Base-Backbone interact. energy: -0.335 local terms energy: -116.148278 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -15.585 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -179.676251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.676251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.754203 (E_RNA) where: Base-Base interactions energy: -83.082 where: short stacking energy: -56.337 Base-Backbone interact. energy: 0.638 local terms energy: -97.310338 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -9.354 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -151.502757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.502757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.502757 (E_RNA) where: Base-Base interactions energy: -67.661 where: short stacking energy: -38.412 Base-Backbone interact. energy: -0.405 local terms energy: -83.436443 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: 0.658 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -151.618492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.618492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.717274 (E_RNA) where: Base-Base interactions energy: -77.821 where: short stacking energy: -39.226 Base-Backbone interact. energy: 0.629 local terms energy: -74.525665 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -4.166 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -156.559589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.559589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.624385 (E_RNA) where: Base-Base interactions energy: -82.096 where: short stacking energy: -50.326 Base-Backbone interact. energy: 1.836 local terms energy: -79.364692 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: 0.651 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -131.153496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.153496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.153496 (E_RNA) where: Base-Base interactions energy: -58.452 where: short stacking energy: -24.299 Base-Backbone interact. energy: -0.682 local terms energy: -72.019411 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: 0.400 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: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -319.674843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.674843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.674843 (E_RNA) where: Base-Base interactions energy: -187.517 where: short stacking energy: -122.986 Base-Backbone interact. energy: -0.009 local terms energy: -132.149712 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -291.136804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.136804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.137250 (E_RNA) where: Base-Base interactions energy: -163.318 where: short stacking energy: -102.488 Base-Backbone interact. energy: -0.138 local terms energy: -127.681219 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -210.413026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.413026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.486648 (E_RNA) where: Base-Base interactions energy: -99.844 where: short stacking energy: -64.039 Base-Backbone interact. energy: 2.196 local terms energy: -112.838848 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -11.182 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -191.931386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.931386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.964477 (E_RNA) where: Base-Base interactions energy: -104.902 where: short stacking energy: -69.433 Base-Backbone interact. energy: 0.844 local terms energy: -87.906456 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -6.264 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -153.500918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.500918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.586293 (E_RNA) where: Base-Base interactions energy: -64.070 where: short stacking energy: -30.695 Base-Backbone interact. energy: -1.096 local terms energy: -88.420670 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.221429 Total energy: -194.211867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.211867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.640768 (E_RNA) where: Base-Base interactions energy: -84.990 where: short stacking energy: -65.565 Base-Backbone interact. energy: -0.205 local terms energy: -109.445916 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -15.829 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -154.838059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.838059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.214535 (E_RNA) where: Base-Base interactions energy: -70.365 where: short stacking energy: -47.238 Base-Backbone interact. energy: -0.470 local terms energy: -86.379801 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -138.763205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.763205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.817781 (E_RNA) where: Base-Base interactions energy: -58.057 where: short stacking energy: -37.822 Base-Backbone interact. energy: -1.370 local terms energy: -79.390821 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -2.608 Dist. restrs. and SS energy: 0.055 (S_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: 341 Temperature: 0.900000 Total energy: -321.301080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.301080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.301080 (E_RNA) where: Base-Base interactions energy: -180.426 where: short stacking energy: -124.763 Base-Backbone interact. energy: -0.011 local terms energy: -140.864274 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -275.892467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.892467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.960219 (E_RNA) where: Base-Base interactions energy: -145.643 where: short stacking energy: -89.825 Base-Backbone interact. energy: 0.120 local terms energy: -130.437696 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 0.068 (S_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: 341 Temperature: 1.028571 Total energy: -204.614495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.614495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.619182 (E_RNA) where: Base-Base interactions energy: -102.874 where: short stacking energy: -59.717 Base-Backbone interact. energy: -0.175 local terms energy: -101.570975 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -10.000 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -211.989741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.989741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.989741 (E_RNA) where: Base-Base interactions energy: -105.860 where: short stacking energy: -71.379 Base-Backbone interact. energy: -0.324 local terms energy: -105.805515 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -15.527 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: 6 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -172.168496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.168496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.207569 (E_RNA) where: Base-Base interactions energy: -91.945 where: short stacking energy: -61.283 Base-Backbone interact. energy: -0.216 local terms energy: -80.046630 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -11.021 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -167.570866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.570866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.759317 (E_RNA) where: Base-Base interactions energy: -74.898 where: short stacking energy: -55.204 Base-Backbone interact. energy: -0.280 local terms energy: -92.581096 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -160.597415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.597415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.545300 (E_RNA) where: Base-Base interactions energy: -85.041 where: short stacking energy: -58.297 Base-Backbone interact. energy: -0.239 local terms energy: -77.265386 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: 1.948 (S_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: 1.350000 Total energy: -141.221324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.221324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.281637 (E_RNA) where: Base-Base interactions energy: -63.598 where: short stacking energy: -41.563 Base-Backbone interact. energy: -0.618 local terms energy: -77.065255 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -4.309 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -325.615089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.615089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.623236 (E_RNA) where: Base-Base interactions energy: -186.117 where: short stacking energy: -130.436 Base-Backbone interact. energy: -0.128 local terms energy: -139.378214 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 0.008 (S_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: 342 Temperature: 0.964286 Total energy: -274.193950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.193950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.205174 (E_RNA) where: Base-Base interactions energy: -153.231 where: short stacking energy: -91.111 Base-Backbone interact. energy: 0.681 local terms energy: -121.655179 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 0.011 (S_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: 342 Temperature: 1.028571 Total energy: -263.911209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.911209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.911209 (E_RNA) where: Base-Base interactions energy: -149.102 where: short stacking energy: -97.071 Base-Backbone interact. energy: -0.649 local terms energy: -114.160123 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -18.607 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: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -191.223145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.223145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.226209 (E_RNA) where: Base-Base interactions energy: -86.394 where: short stacking energy: -60.804 Base-Backbone interact. energy: -0.393 local terms energy: -104.439439 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -8.203 Dist. restrs. and SS energy: 0.003 (S_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: 342 Temperature: 1.157143 Total energy: -178.114926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.114926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.114926 (E_RNA) where: Base-Base interactions energy: -80.218 where: short stacking energy: -56.491 Base-Backbone interact. energy: -0.041 local terms energy: -97.856091 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -9.282 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -147.476105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.476105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.556328 (E_RNA) where: Base-Base interactions energy: -56.485 where: short stacking energy: -30.983 Base-Backbone interact. energy: -0.500 local terms energy: -90.571578 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: 1.330 Dist. restrs. and SS energy: 0.080 (S_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: 342 Temperature: 1.285714 Total energy: -134.427421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.427421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.458426 (E_RNA) where: Base-Base interactions energy: -53.219 where: short stacking energy: -29.535 Base-Backbone interact. energy: -0.306 local terms energy: -80.933459 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -3.803 Dist. restrs. and SS energy: 0.031 (S_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: 342 Temperature: 1.350000 Total energy: -136.670229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.670229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.601755 (E_RNA) where: Base-Base interactions energy: -70.591 where: short stacking energy: -44.904 Base-Backbone interact. energy: 0.260 local terms energy: -69.270609 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: 0.071 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -327.910981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.910981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.016828 (E_RNA) where: Base-Base interactions energy: -193.370 where: short stacking energy: -128.870 Base-Backbone interact. energy: -0.043 local terms energy: -134.603456 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 0.106 (S_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: 343 Temperature: 0.964286 Total energy: -256.623976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.623976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.623976 (E_RNA) where: Base-Base interactions energy: -133.078 where: short stacking energy: -90.466 Base-Backbone interact. energy: -0.266 local terms energy: -123.279073 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -251.513079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.513079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.553436 (E_RNA) where: Base-Base interactions energy: -137.565 where: short stacking energy: -87.144 Base-Backbone interact. energy: -0.418 local terms energy: -113.570336 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -14.322 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.092857 Total energy: -197.636405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.636405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.636405 (E_RNA) where: Base-Base interactions energy: -87.288 where: short stacking energy: -55.444 Base-Backbone interact. energy: -0.487 local terms energy: -109.861246 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -9.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -160.791369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.791369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.791369 (E_RNA) where: Base-Base interactions energy: -74.809 where: short stacking energy: -50.940 Base-Backbone interact. energy: -0.185 local terms energy: -85.797468 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -9.086 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: 7 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -151.039001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.039001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.039001 (E_RNA) where: Base-Base interactions energy: -71.211 where: short stacking energy: -43.492 Base-Backbone interact. energy: -0.559 local terms energy: -79.269347 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -6.121 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: 4 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -143.848667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.848667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.918915 (E_RNA) where: Base-Base interactions energy: -72.103 where: short stacking energy: -53.683 Base-Backbone interact. energy: 0.581 local terms energy: -72.396986 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -4.199 tors. eta vs tors. theta energy: -8.279 Dist. restrs. and SS energy: 0.070 (S_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: 343 Temperature: 1.350000 Total energy: -155.572312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.572312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.032905 (E_RNA) where: Base-Base interactions energy: -80.161 where: short stacking energy: -45.552 Base-Backbone interact. energy: 0.264 local terms energy: -79.136823 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: 4.404 Dist. restrs. and SS energy: 3.461 (S_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: 344 Temperature: 0.900000 Total energy: -325.540092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.540092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.584887 (E_RNA) where: Base-Base interactions energy: -183.042 where: short stacking energy: -110.758 Base-Backbone interact. energy: -0.163 local terms energy: -142.379702 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.045 (S_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: 344 Temperature: 0.964286 Total energy: -280.568327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.568327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.568327 (E_RNA) where: Base-Base interactions energy: -159.912 where: short stacking energy: -111.000 Base-Backbone interact. energy: -0.114 local terms energy: -120.542055 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -256.408827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.408827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.408827 (E_RNA) where: Base-Base interactions energy: -132.496 where: short stacking energy: -72.098 Base-Backbone interact. energy: -0.287 local terms energy: -123.625988 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -218.087299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.087299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.087299 (E_RNA) where: Base-Base interactions energy: -100.630 where: short stacking energy: -74.683 Base-Backbone interact. energy: -0.730 local terms energy: -116.727295 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -171.179039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.179039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.351513 (E_RNA) where: Base-Base interactions energy: -75.929 where: short stacking energy: -51.024 Base-Backbone interact. energy: -0.134 local terms energy: -95.288619 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -149.731148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.731148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.768251 (E_RNA) where: Base-Base interactions energy: -64.730 where: short stacking energy: -43.274 Base-Backbone interact. energy: 0.042 local terms energy: -85.080243 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -3.220 Dist. restrs. and SS energy: 0.037 (S_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: 344 Temperature: 1.285714 Total energy: -162.723924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.723924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.740390 (E_RNA) where: Base-Base interactions energy: -74.020 where: short stacking energy: -47.424 Base-Backbone interact. energy: -0.266 local terms energy: -91.454715 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -1.256 Dist. restrs. and SS energy: 3.016 (S_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: 344 Temperature: 1.350000 Total energy: -150.364460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.364460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.376259 (E_RNA) where: Base-Base interactions energy: -71.571 where: short stacking energy: -43.094 Base-Backbone interact. energy: -0.712 local terms energy: -78.093861 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -1.866 Dist. restrs. and SS energy: 0.012 (S_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: 345 Temperature: 0.900000 Total energy: -327.156437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.156437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.156437 (E_RNA) where: Base-Base interactions energy: -184.805 where: short stacking energy: -118.420 Base-Backbone interact. energy: -0.290 local terms energy: -142.061711 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -277.087075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.087075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.377852 (E_RNA) where: Base-Base interactions energy: -145.758 where: short stacking energy: -99.013 Base-Backbone interact. energy: 0.053 local terms energy: -131.672844 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 0.291 (S_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: 345 Temperature: 1.028571 Total energy: -243.012273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.012273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.082385 (E_RNA) where: Base-Base interactions energy: -135.809 where: short stacking energy: -78.219 Base-Backbone interact. energy: -0.130 local terms energy: -107.143126 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -17.608 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -224.065800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.065800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.065800 (E_RNA) where: Base-Base interactions energy: -116.868 where: short stacking energy: -73.525 Base-Backbone interact. energy: -0.266 local terms energy: -106.931799 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -17.138 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: 7 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -179.351201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.351201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.644019 (E_RNA) where: Base-Base interactions energy: -78.526 where: short stacking energy: -52.734 Base-Backbone interact. energy: -1.422 local terms energy: -99.696389 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -9.681 Dist. restrs. and SS energy: 0.293 (S_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: 345 Temperature: 1.221429 Total energy: -175.669022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.669022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.445046 (E_RNA) where: Base-Base interactions energy: -75.172 where: short stacking energy: -50.370 Base-Backbone interact. energy: -0.110 local terms energy: -103.163868 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -10.572 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -132.906572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.906572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.906572 (E_RNA) where: Base-Base interactions energy: -64.057 where: short stacking energy: -34.433 Base-Backbone interact. energy: -0.297 local terms energy: -68.552977 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -15.817 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: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -141.725303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.725303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.748545 (E_RNA) where: Base-Base interactions energy: -72.343 where: short stacking energy: -38.830 Base-Backbone interact. energy: -0.438 local terms energy: -68.968286 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -0.819 Dist. restrs. and SS energy: 0.023 (S_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: 346 Temperature: 0.900000 Total energy: -307.182998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.182998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.182998 (E_RNA) where: Base-Base interactions energy: -175.739 where: short stacking energy: -115.409 Base-Backbone interact. energy: -0.261 local terms energy: -131.183629 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -30.873 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: 346 Temperature: 0.964286 Total energy: -270.945004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.945004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.945004 (E_RNA) where: Base-Base interactions energy: -153.927 where: short stacking energy: -88.726 Base-Backbone interact. energy: -0.304 local terms energy: -116.714580 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -14.555 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: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -226.692481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.692481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.730912 (E_RNA) where: Base-Base interactions energy: -127.790 where: short stacking energy: -70.730 Base-Backbone interact. energy: -0.317 local terms energy: -98.624511 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -216.103452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.103452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.108066 (E_RNA) where: Base-Base interactions energy: -104.214 where: short stacking energy: -68.235 Base-Backbone interact. energy: -0.630 local terms energy: -111.263637 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -15.565 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -164.537467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.537467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.537467 (E_RNA) where: Base-Base interactions energy: -82.169 where: short stacking energy: -53.964 Base-Backbone interact. energy: -0.306 local terms energy: -82.062689 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -3.019 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -159.338388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.338388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.610926 (E_RNA) where: Base-Base interactions energy: -76.836 where: short stacking energy: -54.863 Base-Backbone interact. energy: 3.082 local terms energy: -86.857829 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -9.270 Dist. restrs. and SS energy: 1.273 (S_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: 346 Temperature: 1.285714 Total energy: -156.685498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.685498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.080464 (E_RNA) where: Base-Base interactions energy: -68.970 where: short stacking energy: -48.992 Base-Backbone interact. energy: 1.205 local terms energy: -89.315353 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -137.486485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.486485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.486485 (E_RNA) where: Base-Base interactions energy: -67.801 where: short stacking energy: -44.816 Base-Backbone interact. energy: -1.068 local terms energy: -68.617780 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -296.321670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.321670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.321670 (E_RNA) where: Base-Base interactions energy: -168.432 where: short stacking energy: -100.640 Base-Backbone interact. energy: 1.667 local terms energy: -129.556017 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -28.491 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: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.964286 Total energy: -256.462639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.462639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.491113 (E_RNA) where: Base-Base interactions energy: -145.170 where: short stacking energy: -90.980 Base-Backbone interact. energy: -0.419 local terms energy: -110.902670 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -19.724 Dist. restrs. and SS energy: 0.028 (S_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: 347 Temperature: 1.028571 Total energy: -247.502037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.502037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.655425 (E_RNA) where: Base-Base interactions energy: -133.692 where: short stacking energy: -80.604 Base-Backbone interact. energy: 0.928 local terms energy: -114.891547 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -204.715039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.715039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.733510 (E_RNA) where: Base-Base interactions energy: -92.037 where: short stacking energy: -59.475 Base-Backbone interact. energy: -0.243 local terms energy: -112.453316 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -17.774 Dist. restrs. and SS energy: 0.018 (S_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: 347 Temperature: 1.157143 Total energy: -161.487913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.487913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.956480 (E_RNA) where: Base-Base interactions energy: -71.986 where: short stacking energy: -51.223 Base-Backbone interact. energy: -0.572 local terms energy: -89.398898 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -0.581 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -159.949966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.949966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.040281 (E_RNA) where: Base-Base interactions energy: -82.002 where: short stacking energy: -49.136 Base-Backbone interact. energy: -0.402 local terms energy: -77.636217 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -0.283 Dist. restrs. and SS energy: 0.090 (S_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: 347 Temperature: 1.285714 Total energy: -166.106555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.106555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.834112 (E_RNA) where: Base-Base interactions energy: -74.951 where: short stacking energy: -50.967 Base-Backbone interact. energy: 0.902 local terms energy: -93.785443 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -139.100937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.100937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.192208 (E_RNA) where: Base-Base interactions energy: -78.064 where: short stacking energy: -43.190 Base-Backbone interact. energy: 0.168 local terms energy: -61.296030 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -0.944 Dist. restrs. and SS energy: 0.091 (S_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: 348 Temperature: 0.900000 Total energy: -310.116571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.116571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.132791 (E_RNA) where: Base-Base interactions energy: -181.698 where: short stacking energy: -112.441 Base-Backbone interact. energy: -0.185 local terms energy: -128.249902 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.016 (S_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: 0.964286 Total energy: -276.637358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.637358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.637358 (E_RNA) where: Base-Base interactions energy: -158.435 where: short stacking energy: -98.918 Base-Backbone interact. energy: 0.889 local terms energy: -119.091477 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -25.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -274.552677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.552677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.609942 (E_RNA) where: Base-Base interactions energy: -155.497 where: short stacking energy: -101.796 Base-Backbone interact. energy: -0.050 local terms energy: -119.063089 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -215.502787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.502787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.554361 (E_RNA) where: Base-Base interactions energy: -102.857 where: short stacking energy: -54.114 Base-Backbone interact. energy: -0.196 local terms energy: -112.501148 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -189.363656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.363656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.373608 (E_RNA) where: Base-Base interactions energy: -103.147 where: short stacking energy: -59.550 Base-Backbone interact. energy: 1.090 local terms energy: -87.316482 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -5.372 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -162.644238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.644238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.726015 (E_RNA) where: Base-Base interactions energy: -64.694 where: short stacking energy: -42.073 Base-Backbone interact. energy: 0.220 local terms energy: -98.252035 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -2.921 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -133.005453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.005453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.090438 (E_RNA) where: Base-Base interactions energy: -72.574 where: short stacking energy: -39.686 Base-Backbone interact. energy: -1.005 local terms energy: -59.511708 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: 6.573 Dist. restrs. and SS energy: 0.085 (S_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: 348 Temperature: 1.350000 Total energy: -123.973898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.973898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.122562 (E_RNA) where: Base-Base interactions energy: -42.885 where: short stacking energy: -26.520 Base-Backbone interact. energy: 0.560 local terms energy: -81.797411 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -3.518 Dist. restrs. and SS energy: 0.149 (S_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: 349 Temperature: 0.900000 Total energy: -319.930407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.930407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.980576 (E_RNA) where: Base-Base interactions energy: -185.618 where: short stacking energy: -119.499 Base-Backbone interact. energy: -0.103 local terms energy: -134.259713 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 0.050 (S_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: 0.964286 Total energy: -280.001008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.001008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.196260 (E_RNA) where: Base-Base interactions energy: -162.245 where: short stacking energy: -101.373 Base-Backbone interact. energy: -0.162 local terms energy: -117.789114 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.195 (S_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: 349 Temperature: 1.028571 Total energy: -258.172347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.172347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.208830 (E_RNA) where: Base-Base interactions energy: -146.711 where: short stacking energy: -107.175 Base-Backbone interact. energy: -0.615 local terms energy: -110.882153 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -201.060904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.060904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.119856 (E_RNA) where: Base-Base interactions energy: -95.864 where: short stacking energy: -59.342 Base-Backbone interact. energy: -0.304 local terms energy: -104.951598 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -6.986 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -194.155902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.155902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.155902 (E_RNA) where: Base-Base interactions energy: -92.446 where: short stacking energy: -53.706 Base-Backbone interact. energy: 0.408 local terms energy: -102.117858 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -9.546 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: 7 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -161.007061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.007061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.247760 (E_RNA) where: Base-Base interactions energy: -86.842 where: short stacking energy: -61.677 Base-Backbone interact. energy: -0.834 local terms energy: -73.572493 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -6.665 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -132.834888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.834888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.836688 (E_RNA) where: Base-Base interactions energy: -57.080 where: short stacking energy: -37.976 Base-Backbone interact. energy: -0.329 local terms energy: -75.428442 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: 4.307 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -121.804221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.804221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.680503 (E_RNA) where: Base-Base interactions energy: -49.654 where: short stacking energy: -30.424 Base-Backbone interact. energy: -0.248 local terms energy: -73.779417 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -2.471 Dist. restrs. and SS energy: 1.876 (S_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: 350 Temperature: 0.900000 Total energy: -306.013311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.013311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.013311 (E_RNA) where: Base-Base interactions energy: -172.793 where: short stacking energy: -114.887 Base-Backbone interact. energy: -0.173 local terms energy: -133.048155 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -274.534486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.534486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.534486 (E_RNA) where: Base-Base interactions energy: -150.265 where: short stacking energy: -95.964 Base-Backbone interact. energy: -0.294 local terms energy: -123.975558 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -24.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -244.158377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.158377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.170104 (E_RNA) where: Base-Base interactions energy: -119.893 where: short stacking energy: -75.506 Base-Backbone interact. energy: -0.776 local terms energy: -123.501269 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -21.391 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -205.422505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.422505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.465794 (E_RNA) where: Base-Base interactions energy: -107.988 where: short stacking energy: -71.615 Base-Backbone interact. energy: 0.536 local terms energy: -98.014253 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -12.180 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -186.271952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.271952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.368976 (E_RNA) where: Base-Base interactions energy: -91.534 where: short stacking energy: -56.884 Base-Backbone interact. energy: -0.163 local terms energy: -94.672405 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -6.857 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -168.141355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.141355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.199974 (E_RNA) where: Base-Base interactions energy: -80.953 where: short stacking energy: -49.674 Base-Backbone interact. energy: -0.370 local terms energy: -86.876869 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -105.627881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.627881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.762234 (E_RNA) where: Base-Base interactions energy: -30.220 where: short stacking energy: -29.411 Base-Backbone interact. energy: 1.394 local terms energy: -79.936361 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: 6.562 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -138.421970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.421970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.474893 (E_RNA) where: Base-Base interactions energy: -53.596 where: short stacking energy: -31.127 Base-Backbone interact. energy: 0.139 local terms energy: -85.018265 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: 1.948 Dist. restrs. and SS energy: 0.053 (S_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: 351 Temperature: 0.900000 Total energy: -328.558701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.558701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.720729 (E_RNA) where: Base-Base interactions energy: -185.402 where: short stacking energy: -120.959 Base-Backbone interact. energy: 0.950 local terms energy: -144.267844 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 0.162 (S_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: 351 Temperature: 0.964286 Total energy: -272.941633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.941633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.941633 (E_RNA) where: Base-Base interactions energy: -147.519 where: short stacking energy: -94.036 Base-Backbone interact. energy: -0.512 local terms energy: -124.910732 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -234.851349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.851349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.902766 (E_RNA) where: Base-Base interactions energy: -133.495 where: short stacking energy: -67.895 Base-Backbone interact. energy: -0.112 local terms energy: -101.296076 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -10.445 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -206.658507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.658507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.662140 (E_RNA) where: Base-Base interactions energy: -105.441 where: short stacking energy: -61.308 Base-Backbone interact. energy: -0.367 local terms energy: -100.853528 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -7.941 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -187.638982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.638982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.726655 (E_RNA) where: Base-Base interactions energy: -94.580 where: short stacking energy: -60.767 Base-Backbone interact. energy: -0.046 local terms energy: -93.101093 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -9.628 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -166.271404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.271404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.716197 (E_RNA) where: Base-Base interactions energy: -76.529 where: short stacking energy: -55.661 Base-Backbone interact. energy: 0.837 local terms energy: -91.024399 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -11.799 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -133.701812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.701812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.743221 (E_RNA) where: Base-Base interactions energy: -54.663 where: short stacking energy: -36.492 Base-Backbone interact. energy: 0.809 local terms energy: -79.889219 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: 0.136 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -137.931931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.931931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.951531 (E_RNA) where: Base-Base interactions energy: -64.225 where: short stacking energy: -44.885 Base-Backbone interact. energy: -0.302 local terms energy: -73.423604 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -0.326 Dist. restrs. and SS energy: 0.020 (S_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: 352 Temperature: 0.900000 Total energy: -329.525381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.525381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.719580 (E_RNA) where: Base-Base interactions energy: -179.657 where: short stacking energy: -118.743 Base-Backbone interact. energy: 0.262 local terms energy: -150.325201 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 0.194 (S_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: 0.964286 Total energy: -256.717989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.717989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.780037 (E_RNA) where: Base-Base interactions energy: -139.333 where: short stacking energy: -86.970 Base-Backbone interact. energy: -0.578 local terms energy: -116.869888 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -21.138 Dist. restrs. and SS energy: 0.062 (S_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: 352 Temperature: 1.028571 Total energy: -247.955076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.955076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.955076 (E_RNA) where: Base-Base interactions energy: -129.186 where: short stacking energy: -68.504 Base-Backbone interact. energy: -0.348 local terms energy: -118.420246 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -14.250 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: 4 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -222.697441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.697441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.697441 (E_RNA) where: Base-Base interactions energy: -117.742 where: short stacking energy: -78.187 Base-Backbone interact. energy: -0.986 local terms energy: -103.968686 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -15.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -209.531688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.531688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.620002 (E_RNA) where: Base-Base interactions energy: -108.591 where: short stacking energy: -83.174 Base-Backbone interact. energy: -0.253 local terms energy: -100.776218 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -13.911 Dist. restrs. and SS energy: 0.088 (S_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: 352 Temperature: 1.221429 Total energy: -173.556508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.556508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.622009 (E_RNA) where: Base-Base interactions energy: -79.703 where: short stacking energy: -53.798 Base-Backbone interact. energy: -0.308 local terms energy: -93.611408 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -6.073 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -160.660261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.660261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.660261 (E_RNA) where: Base-Base interactions energy: -72.885 where: short stacking energy: -46.425 Base-Backbone interact. energy: 0.275 local terms energy: -88.050523 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -5.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -130.258702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.258702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.420401 (E_RNA) where: Base-Base interactions energy: -48.088 where: short stacking energy: -32.154 Base-Backbone interact. energy: -0.059 local terms energy: -85.272837 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: 4.113 Dist. restrs. and SS energy: 3.162 (S_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: 353 Temperature: 0.900000 Total energy: -315.764673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.764673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.764673 (E_RNA) where: Base-Base interactions energy: -186.205 where: short stacking energy: -122.335 Base-Backbone interact. energy: -0.316 local terms energy: -129.244052 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -274.029947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.029947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.076641 (E_RNA) where: Base-Base interactions energy: -159.862 where: short stacking energy: -104.517 Base-Backbone interact. energy: -0.241 local terms energy: -113.974501 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 0.047 (S_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: 353 Temperature: 1.028571 Total energy: -251.295201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.295201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.295201 (E_RNA) where: Base-Base interactions energy: -123.174 where: short stacking energy: -83.174 Base-Backbone interact. energy: -0.180 local terms energy: -127.940785 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -218.179299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.179299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.179299 (E_RNA) where: Base-Base interactions energy: -115.786 where: short stacking energy: -73.961 Base-Backbone interact. energy: -0.506 local terms energy: -101.887606 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -13.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -192.757491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.757491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.757491 (E_RNA) where: Base-Base interactions energy: -97.332 where: short stacking energy: -72.471 Base-Backbone interact. energy: -0.274 local terms energy: -95.151170 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -20.101 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: 3 ===================================== Write number: 353 Temperature: 1.221429 Total energy: -148.001518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.001518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.007954 (E_RNA) where: Base-Base interactions energy: -68.192 where: short stacking energy: -43.999 Base-Backbone interact. energy: -0.297 local terms energy: -79.519221 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: 0.031 Dist. restrs. and SS energy: 0.006 (S_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: 353 Temperature: 1.285714 Total energy: -154.342877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.342877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.342877 (E_RNA) where: Base-Base interactions energy: -68.694 where: short stacking energy: -42.329 Base-Backbone interact. energy: 0.646 local terms energy: -86.294978 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -3.649 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: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -116.792560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.792560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.468356 (E_RNA) where: Base-Base interactions energy: -47.736 where: short stacking energy: -33.967 Base-Backbone interact. energy: -0.884 local terms energy: -68.848325 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: 5.862 Dist. restrs. and SS energy: 0.676 (S_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: 354 Temperature: 0.900000 Total energy: -322.987704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.987704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.987704 (E_RNA) where: Base-Base interactions energy: -178.114 where: short stacking energy: -121.699 Base-Backbone interact. energy: -0.258 local terms energy: -144.615535 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -35.433 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: 2 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -278.433066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.433066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.611730 (E_RNA) where: Base-Base interactions energy: -160.066 where: short stacking energy: -101.864 Base-Backbone interact. energy: -0.110 local terms energy: -118.435749 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -223.573767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.573767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.655413 (E_RNA) where: Base-Base interactions energy: -122.084 where: short stacking energy: -77.037 Base-Backbone interact. energy: -0.268 local terms energy: -101.303074 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -13.610 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -210.786458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.786458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.786458 (E_RNA) where: Base-Base interactions energy: -103.675 where: short stacking energy: -62.755 Base-Backbone interact. energy: -0.283 local terms energy: -106.828124 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -194.784076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.784076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.814097 (E_RNA) where: Base-Base interactions energy: -97.565 where: short stacking energy: -66.749 Base-Backbone interact. energy: -0.213 local terms energy: -97.035403 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -11.026 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -143.798435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.798435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.936832 (E_RNA) where: Base-Base interactions energy: -49.475 where: short stacking energy: -33.556 Base-Backbone interact. energy: -0.328 local terms energy: -94.134090 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: 1.694 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -143.268147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.268147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.317447 (E_RNA) where: Base-Base interactions energy: -63.599 where: short stacking energy: -34.558 Base-Backbone interact. energy: -0.248 local terms energy: -79.469877 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: 4.364 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -105.252321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.252321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.498209 (E_RNA) where: Base-Base interactions energy: -43.889 where: short stacking energy: -25.077 Base-Backbone interact. energy: -1.253 local terms energy: -64.356310 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: 8.197 Dist. restrs. and SS energy: 4.246 (S_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: 355 Temperature: 0.900000 Total energy: -334.853476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.853476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.853476 (E_RNA) where: Base-Base interactions energy: -193.366 where: short stacking energy: -135.107 Base-Backbone interact. energy: 0.307 local terms energy: -141.794163 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -297.097108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.097108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.228724 (E_RNA) where: Base-Base interactions energy: -167.436 where: short stacking energy: -113.877 Base-Backbone interact. energy: -0.037 local terms energy: -129.756291 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -29.778 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -232.626270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.626270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.626270 (E_RNA) where: Base-Base interactions energy: -116.782 where: short stacking energy: -79.799 Base-Backbone interact. energy: -0.258 local terms energy: -115.585666 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -14.012 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: 5 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -199.255898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.255898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.299578 (E_RNA) where: Base-Base interactions energy: -99.640 where: short stacking energy: -54.210 Base-Backbone interact. energy: 0.693 local terms energy: -100.352739 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -13.389 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -170.441710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.441710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.441710 (E_RNA) where: Base-Base interactions energy: -74.365 where: short stacking energy: -45.576 Base-Backbone interact. energy: -0.474 local terms energy: -95.602478 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -18.671 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: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -164.676283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.676283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.810455 (E_RNA) where: Base-Base interactions energy: -82.494 where: short stacking energy: -52.276 Base-Backbone interact. energy: -0.359 local terms energy: -81.957972 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -2.265 Dist. restrs. and SS energy: 0.134 (S_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: 355 Temperature: 1.285714 Total energy: -151.171669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.171669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.273094 (E_RNA) where: Base-Base interactions energy: -68.089 where: short stacking energy: -45.404 Base-Backbone interact. energy: -0.204 local terms energy: -82.979954 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -119.826085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.826085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.852515 (E_RNA) where: Base-Base interactions energy: -47.720 where: short stacking energy: -35.235 Base-Backbone interact. energy: 0.781 local terms energy: -76.913437 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: 0.924 Dist. restrs. and SS energy: 4.026 (S_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: 356 Temperature: 0.900000 Total energy: -325.874648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.874648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.874648 (E_RNA) where: Base-Base interactions energy: -195.571 where: short stacking energy: -128.858 Base-Backbone interact. energy: -0.476 local terms energy: -129.827560 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -35.734 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: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.964286 Total energy: -264.195875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.195875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.210966 (E_RNA) where: Base-Base interactions energy: -144.843 where: short stacking energy: -91.032 Base-Backbone interact. energy: -0.429 local terms energy: -118.939293 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -207.223788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.223788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.241262 (E_RNA) where: Base-Base interactions energy: -108.981 where: short stacking energy: -59.255 Base-Backbone interact. energy: 0.073 local terms energy: -98.333526 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -209.301178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.301178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.313061 (E_RNA) where: Base-Base interactions energy: -113.805 where: short stacking energy: -70.884 Base-Backbone interact. energy: 0.825 local terms energy: -96.333973 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -156.664000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.664000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.664000 (E_RNA) where: Base-Base interactions energy: -77.559 where: short stacking energy: -41.243 Base-Backbone interact. energy: 1.535 local terms energy: -80.639912 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -159.337589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.337589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.346411 (E_RNA) where: Base-Base interactions energy: -61.979 where: short stacking energy: -41.950 Base-Backbone interact. energy: -0.424 local terms energy: -96.943136 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -3.237 Dist. restrs. and SS energy: 0.009 (S_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: 356 Temperature: 1.285714 Total energy: -148.456824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.456824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.676448 (E_RNA) where: Base-Base interactions energy: -74.826 where: short stacking energy: -33.381 Base-Backbone interact. energy: -0.427 local terms energy: -73.422793 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -3.874 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -122.689233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.689233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.088544 (E_RNA) where: Base-Base interactions energy: -55.617 where: short stacking energy: -38.390 Base-Backbone interact. energy: -0.102 local terms energy: -67.369988 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -0.479 Dist. restrs. and SS energy: 0.399 (S_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: 357 Temperature: 0.900000 Total energy: -321.639016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.639016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.640613 (E_RNA) where: Base-Base interactions energy: -185.230 where: short stacking energy: -124.452 Base-Backbone interact. energy: -0.186 local terms energy: -136.223991 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.002 (S_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: 357 Temperature: 0.964286 Total energy: -270.469282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.469282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.481155 (E_RNA) where: Base-Base interactions energy: -141.079 where: short stacking energy: -92.471 Base-Backbone interact. energy: -0.308 local terms energy: -129.094678 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -213.429239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.429239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.472549 (E_RNA) where: Base-Base interactions energy: -115.134 where: short stacking energy: -56.941 Base-Backbone interact. energy: -2.077 local terms energy: -96.261683 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -3.701 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -168.798870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.798870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.913190 (E_RNA) where: Base-Base interactions energy: -82.118 where: short stacking energy: -41.457 Base-Backbone interact. energy: -1.589 local terms energy: -85.206562 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -0.136 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -195.274816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.274816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.274816 (E_RNA) where: Base-Base interactions energy: -93.696 where: short stacking energy: -60.242 Base-Backbone interact. energy: -0.026 local terms energy: -101.553125 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -15.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -153.712154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.712154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.902258 (E_RNA) where: Base-Base interactions energy: -67.840 where: short stacking energy: -48.443 Base-Backbone interact. energy: -0.285 local terms energy: -85.777053 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -4.429 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -155.157125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.157125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.157125 (E_RNA) where: Base-Base interactions energy: -70.475 where: short stacking energy: -43.522 Base-Backbone interact. energy: 2.816 local terms energy: -87.498344 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -1.429 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: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -105.876070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.876070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.908310 (E_RNA) where: Base-Base interactions energy: -34.610 where: short stacking energy: -30.908 Base-Backbone interact. energy: 0.058 local terms energy: -73.356341 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: 8.968 Dist. restrs. and SS energy: 2.032 (S_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: 358 Temperature: 0.900000 Total energy: -341.542629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.542629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.580264 (E_RNA) where: Base-Base interactions energy: -193.588 where: short stacking energy: -129.821 Base-Backbone interact. energy: -0.494 local terms energy: -147.498511 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: 0.038 (S_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: 358 Temperature: 0.964286 Total energy: -261.083948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.083948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.091351 (E_RNA) where: Base-Base interactions energy: -144.664 where: short stacking energy: -92.962 Base-Backbone interact. energy: -0.446 local terms energy: -115.981666 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -219.959178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.959178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.130385 (E_RNA) where: Base-Base interactions energy: -113.518 where: short stacking energy: -56.446 Base-Backbone interact. energy: -0.540 local terms energy: -106.072681 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -9.930 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.092857 Total energy: -191.400136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.400136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.439795 (E_RNA) where: Base-Base interactions energy: -85.469 where: short stacking energy: -55.974 Base-Backbone interact. energy: -0.608 local terms energy: -105.362450 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -11.030 Dist. restrs. and SS energy: 0.040 (S_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: 358 Temperature: 1.157143 Total energy: -153.870528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.870528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.871611 (E_RNA) where: Base-Base interactions energy: -67.771 where: short stacking energy: -44.566 Base-Backbone interact. energy: -0.486 local terms energy: -85.614812 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: 4.133 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -148.717897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.717897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.717897 (E_RNA) where: Base-Base interactions energy: -63.591 where: short stacking energy: -28.682 Base-Backbone interact. energy: -0.665 local terms energy: -84.462295 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: 1.806 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: 6 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -110.342634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.342634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.455553 (E_RNA) where: Base-Base interactions energy: -38.137 where: short stacking energy: -28.580 Base-Backbone interact. energy: -0.401 local terms energy: -72.917030 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: 6.957 Dist. restrs. and SS energy: 1.113 (S_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: 358 Temperature: 1.350000 Total energy: -122.358183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.358183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.438110 (E_RNA) where: Base-Base interactions energy: -61.719 where: short stacking energy: -45.350 Base-Backbone interact. energy: 0.120 local terms energy: -60.839794 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: 1.186 Dist. restrs. and SS energy: 0.080 (S_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: 359 Temperature: 0.900000 Total energy: -336.951195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.951195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.951195 (E_RNA) where: Base-Base interactions energy: -196.487 where: short stacking energy: -130.761 Base-Backbone interact. energy: -0.008 local terms energy: -140.456397 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -275.040787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.040787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.143298 (E_RNA) where: Base-Base interactions energy: -149.678 where: short stacking energy: -99.363 Base-Backbone interact. energy: -0.256 local terms energy: -125.209373 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 0.103 (S_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: 359 Temperature: 1.028571 Total energy: -215.949086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.949086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.039797 (E_RNA) where: Base-Base interactions energy: -108.506 where: short stacking energy: -57.210 Base-Backbone interact. energy: -0.937 local terms energy: -106.597546 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -10.014 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -192.228819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.228819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.228819 (E_RNA) where: Base-Base interactions energy: -93.635 where: short stacking energy: -63.295 Base-Backbone interact. energy: -0.260 local terms energy: -98.333885 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -16.839 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -174.923881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.923881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.020690 (E_RNA) where: Base-Base interactions energy: -85.515 where: short stacking energy: -57.345 Base-Backbone interact. energy: 1.552 local terms energy: -91.057871 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -6.611 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -140.523441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.523441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.569383 (E_RNA) where: Base-Base interactions energy: -63.869 where: short stacking energy: -38.974 Base-Backbone interact. energy: 0.549 local terms energy: -77.250225 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: 2.766 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -152.562303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.562303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.628285 (E_RNA) where: Base-Base interactions energy: -76.008 where: short stacking energy: -55.749 Base-Backbone interact. energy: 0.714 local terms energy: -77.334302 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -8.249 Dist. restrs. and SS energy: 0.066 (S_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: 359 Temperature: 1.350000 Total energy: -120.368099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.368099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.368099 (E_RNA) where: Base-Base interactions energy: -43.823 where: short stacking energy: -19.649 Base-Backbone interact. energy: -0.345 local terms energy: -76.199826 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -16.852 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: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -326.217914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.217914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.217914 (E_RNA) where: Base-Base interactions energy: -186.212 where: short stacking energy: -123.340 Base-Backbone interact. energy: -0.015 local terms energy: -139.991184 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -287.101697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.101697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.101697 (E_RNA) where: Base-Base interactions energy: -147.495 where: short stacking energy: -94.278 Base-Backbone interact. energy: -0.322 local terms energy: -139.284075 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -29.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -217.804424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.804424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.951045 (E_RNA) where: Base-Base interactions energy: -110.926 where: short stacking energy: -66.941 Base-Backbone interact. energy: 0.237 local terms energy: -107.261297 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -13.790 Dist. restrs. and SS energy: 0.147 (S_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: 360 Temperature: 1.092857 Total energy: -195.138368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.138368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.247540 (E_RNA) where: Base-Base interactions energy: -84.238 where: short stacking energy: -61.813 Base-Backbone interact. energy: 0.246 local terms energy: -111.255241 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -173.340641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.340641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.340641 (E_RNA) where: Base-Base interactions energy: -88.557 where: short stacking energy: -57.278 Base-Backbone interact. energy: 0.090 local terms energy: -84.874047 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -3.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.221429 Total energy: -159.697507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.697507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.697507 (E_RNA) where: Base-Base interactions energy: -72.062 where: short stacking energy: -44.135 Base-Backbone interact. energy: -0.444 local terms energy: -87.191369 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -17.715 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: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -128.934831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.934831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.958528 (E_RNA) where: Base-Base interactions energy: -65.522 where: short stacking energy: -37.285 Base-Backbone interact. energy: -0.211 local terms energy: -63.226221 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -0.587 Dist. restrs. and SS energy: 0.024 (S_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: 360 Temperature: 1.350000 Total energy: -140.026858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.026858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.990245 (E_RNA) where: Base-Base interactions energy: -47.708 where: short stacking energy: -23.819 Base-Backbone interact. energy: -0.411 local terms energy: -92.871693 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -1.040 Dist. restrs. and SS energy: 0.963 (S_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: 361 Temperature: 0.900000 Total energy: -343.471995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.471995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.471995 (E_RNA) where: Base-Base interactions energy: -203.199 where: short stacking energy: -139.061 Base-Backbone interact. energy: -0.043 local terms energy: -140.229996 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -279.820804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.820804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.971818 (E_RNA) where: Base-Base interactions energy: -164.043 where: short stacking energy: -97.583 Base-Backbone interact. energy: -0.372 local terms energy: -115.556994 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -230.943546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.943546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.245481 (E_RNA) where: Base-Base interactions energy: -101.195 where: short stacking energy: -74.242 Base-Backbone interact. energy: -0.525 local terms energy: -129.525008 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 0.302 (S_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: 361 Temperature: 1.092857 Total energy: -194.682167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.682167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.730204 (E_RNA) where: Base-Base interactions energy: -106.451 where: short stacking energy: -81.060 Base-Backbone interact. energy: 1.240 local terms energy: -89.519106 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -12.667 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -165.910922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.910922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.910922 (E_RNA) where: Base-Base interactions energy: -84.782 where: short stacking energy: -48.430 Base-Backbone interact. energy: -1.616 local terms energy: -79.512305 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -154.343221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.343221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.410375 (E_RNA) where: Base-Base interactions energy: -58.006 where: short stacking energy: -35.270 Base-Backbone interact. energy: 0.575 local terms energy: -96.978902 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -4.494 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -147.487331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.487331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.521763 (E_RNA) where: Base-Base interactions energy: -60.673 where: short stacking energy: -37.898 Base-Backbone interact. energy: 0.080 local terms energy: -86.928778 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -3.617 Dist. restrs. and SS energy: 0.034 (S_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: 361 Temperature: 1.350000 Total energy: -137.882847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.882847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.882847 (E_RNA) where: Base-Base interactions energy: -56.988 where: short stacking energy: -31.659 Base-Backbone interact. energy: -0.595 local terms energy: -80.299613 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -345.129310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.129310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.245010 (E_RNA) where: Base-Base interactions energy: -197.172 where: short stacking energy: -137.879 Base-Backbone interact. energy: 0.345 local terms energy: -148.418382 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 0.116 (S_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: 0.964286 Total energy: -282.299618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.299618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.640688 (E_RNA) where: Base-Base interactions energy: -161.584 where: short stacking energy: -103.623 Base-Backbone interact. energy: -0.210 local terms energy: -120.847186 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 0.341 (S_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: 362 Temperature: 1.028571 Total energy: -240.850628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.850628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.850628 (E_RNA) where: Base-Base interactions energy: -119.359 where: short stacking energy: -84.952 Base-Backbone interact. energy: -0.166 local terms energy: -121.325796 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -17.448 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: 7 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -196.308878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.308878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.308878 (E_RNA) where: Base-Base interactions energy: -109.219 where: short stacking energy: -65.791 Base-Backbone interact. energy: -0.594 local terms energy: -86.495786 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -16.437 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: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -161.030620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.030620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.147430 (E_RNA) where: Base-Base interactions energy: -69.335 where: short stacking energy: -47.576 Base-Backbone interact. energy: -0.224 local terms energy: -91.588319 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -4.294 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -167.832915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.832915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.883556 (E_RNA) where: Base-Base interactions energy: -72.596 where: short stacking energy: -51.957 Base-Backbone interact. energy: -0.201 local terms energy: -95.086234 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -10.366 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -153.696608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.696608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.753443 (E_RNA) where: Base-Base interactions energy: -64.029 where: short stacking energy: -47.596 Base-Backbone interact. energy: -0.502 local terms energy: -89.221706 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -150.984454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.984454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.010430 (E_RNA) where: Base-Base interactions energy: -62.554 where: short stacking energy: -42.503 Base-Backbone interact. energy: -0.683 local terms energy: -87.773189 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -2.888 Dist. restrs. and SS energy: 0.026 (S_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: 363 Temperature: 0.900000 Total energy: -329.307956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.307956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.307956 (E_RNA) where: Base-Base interactions energy: -186.367 where: short stacking energy: -121.356 Base-Backbone interact. energy: 0.553 local terms energy: -143.494105 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -277.797585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.797585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.851782 (E_RNA) where: Base-Base interactions energy: -149.794 where: short stacking energy: -89.739 Base-Backbone interact. energy: -0.518 local terms energy: -127.539614 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.054 (S_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: 363 Temperature: 1.028571 Total energy: -216.800492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.800492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.810722 (E_RNA) where: Base-Base interactions energy: -102.303 where: short stacking energy: -75.262 Base-Backbone interact. energy: -0.525 local terms energy: -113.983085 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.010 (S_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: 363 Temperature: 1.092857 Total energy: -205.176384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.176384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.435489 (E_RNA) where: Base-Base interactions energy: -94.845 where: short stacking energy: -72.235 Base-Backbone interact. energy: 1.119 local terms energy: -111.710139 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 0.259 (S_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: 363 Temperature: 1.157143 Total energy: -168.530603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.530603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.675705 (E_RNA) where: Base-Base interactions energy: -67.481 where: short stacking energy: -41.906 Base-Backbone interact. energy: 1.051 local terms energy: -102.245398 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -1.362 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -149.280846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.280846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.461522 (E_RNA) where: Base-Base interactions energy: -54.948 where: short stacking energy: -40.013 Base-Backbone interact. energy: -0.116 local terms energy: -94.398213 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 0.181 (S_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: 363 Temperature: 1.285714 Total energy: -158.065960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.065960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.390276 (E_RNA) where: Base-Base interactions energy: -67.988 where: short stacking energy: -50.206 Base-Backbone interact. energy: -0.275 local terms energy: -90.127006 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -147.281384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.281384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.297906 (E_RNA) where: Base-Base interactions energy: -67.485 where: short stacking energy: -45.367 Base-Backbone interact. energy: 0.362 local terms energy: -80.174787 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -4.151 Dist. restrs. and SS energy: 0.017 (S_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: 364 Temperature: 0.900000 Total energy: -338.106538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.106538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.106538 (E_RNA) where: Base-Base interactions energy: -196.287 where: short stacking energy: -141.704 Base-Backbone interact. energy: -0.006 local terms energy: -141.813313 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -42.077 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: 364 Temperature: 0.964286 Total energy: -276.772306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.772306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.772306 (E_RNA) where: Base-Base interactions energy: -161.826 where: short stacking energy: -100.146 Base-Backbone interact. energy: -0.375 local terms energy: -114.571080 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -225.017283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.017283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.047035 (E_RNA) where: Base-Base interactions energy: -116.347 where: short stacking energy: -86.083 Base-Backbone interact. energy: -0.103 local terms energy: -108.597849 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -18.584 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -211.840120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.840120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.001566 (E_RNA) where: Base-Base interactions energy: -102.602 where: short stacking energy: -74.127 Base-Backbone interact. energy: 0.883 local terms energy: -110.281856 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -15.590 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -158.301201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.301201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.301201 (E_RNA) where: Base-Base interactions energy: -71.487 where: short stacking energy: -47.740 Base-Backbone interact. energy: -0.657 local terms energy: -86.157778 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -171.739801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.739801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.789590 (E_RNA) where: Base-Base interactions energy: -73.095 where: short stacking energy: -45.947 Base-Backbone interact. energy: -0.186 local terms energy: -98.508097 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -6.795 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -139.431135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.431135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.431135 (E_RNA) where: Base-Base interactions energy: -58.789 where: short stacking energy: -36.811 Base-Backbone interact. energy: -0.790 local terms energy: -79.852227 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: 1.077 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -138.055848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.055848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.316437 (E_RNA) where: Base-Base interactions energy: -56.884 where: short stacking energy: -39.221 Base-Backbone interact. energy: -0.290 local terms energy: -81.142318 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: 3.997 Dist. restrs. and SS energy: 0.261 (S_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: 365 Temperature: 0.900000 Total energy: -334.057408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.057408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.077876 (E_RNA) where: Base-Base interactions energy: -186.735 where: short stacking energy: -134.847 Base-Backbone interact. energy: -0.059 local terms energy: -147.283858 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -282.360339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.360339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.401707 (E_RNA) where: Base-Base interactions energy: -159.484 where: short stacking energy: -98.162 Base-Backbone interact. energy: 0.150 local terms energy: -123.067175 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 0.041 (S_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: 365 Temperature: 1.028571 Total energy: -219.393945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.393945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.393945 (E_RNA) where: Base-Base interactions energy: -118.632 where: short stacking energy: -91.357 Base-Backbone interact. energy: -0.167 local terms energy: -100.595314 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -203.578497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.578497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.578497 (E_RNA) where: Base-Base interactions energy: -100.252 where: short stacking energy: -62.223 Base-Backbone interact. energy: -0.245 local terms energy: -103.081521 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -12.682 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -164.443303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.443303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.455584 (E_RNA) where: Base-Base interactions energy: -66.656 where: short stacking energy: -42.093 Base-Backbone interact. energy: -0.430 local terms energy: -97.369206 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.012 (S_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: 365 Temperature: 1.221429 Total energy: -166.475673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.475673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.677704 (E_RNA) where: Base-Base interactions energy: -68.654 where: short stacking energy: -45.816 Base-Backbone interact. energy: -0.297 local terms energy: -97.726497 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -156.324749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.324749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.469563 (E_RNA) where: Base-Base interactions energy: -77.862 where: short stacking energy: -52.999 Base-Backbone interact. energy: -0.273 local terms energy: -78.334147 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -0.106 Dist. restrs. and SS energy: 0.145 (S_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: 365 Temperature: 1.350000 Total energy: -99.601520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.601520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.955514 (E_RNA) where: Base-Base interactions energy: -31.118 where: short stacking energy: -22.610 Base-Backbone interact. energy: -0.417 local terms energy: -71.419926 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: 11.535 Dist. restrs. and SS energy: 3.354 (S_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: 366 Temperature: 0.900000 Total energy: -328.522153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.522153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.522153 (E_RNA) where: Base-Base interactions energy: -180.988 where: short stacking energy: -124.672 Base-Backbone interact. energy: 0.669 local terms energy: -148.203043 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -39.464 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: 2 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -278.081563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.081563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.094459 (E_RNA) where: Base-Base interactions energy: -161.754 where: short stacking energy: -95.961 Base-Backbone interact. energy: -0.183 local terms energy: -116.157061 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: 0.013 (S_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: 366 Temperature: 1.028571 Total energy: -199.170224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.170224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.170224 (E_RNA) where: Base-Base interactions energy: -91.264 where: short stacking energy: -56.612 Base-Backbone interact. energy: 0.276 local terms energy: -108.181997 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -7.544 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -203.512744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.512744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.607991 (E_RNA) where: Base-Base interactions energy: -96.097 where: short stacking energy: -67.958 Base-Backbone interact. energy: -0.561 local terms energy: -106.949543 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.095 (S_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: 366 Temperature: 1.157143 Total energy: -189.973590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.973590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.069114 (E_RNA) where: Base-Base interactions energy: -90.680 where: short stacking energy: -62.826 Base-Backbone interact. energy: -0.211 local terms energy: -99.178398 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.221429 Total energy: -184.478536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.478536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.478536 (E_RNA) where: Base-Base interactions energy: -89.467 where: short stacking energy: -60.943 Base-Backbone interact. energy: -1.599 local terms energy: -93.412372 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -11.734 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: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -144.109209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.109209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.144609 (E_RNA) where: Base-Base interactions energy: -64.039 where: short stacking energy: -41.065 Base-Backbone interact. energy: -1.113 local terms energy: -78.992092 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -6.882 Dist. restrs. and SS energy: 0.035 (S_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: 366 Temperature: 1.350000 Total energy: -101.529139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.529139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.333872 (E_RNA) where: Base-Base interactions energy: -37.405 where: short stacking energy: -27.017 Base-Backbone interact. energy: -0.524 local terms energy: -69.404626 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: 9.499 Dist. restrs. and SS energy: 5.805 (S_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: 367 Temperature: 0.900000 Total energy: -322.940133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.940133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.997554 (E_RNA) where: Base-Base interactions energy: -182.570 where: short stacking energy: -124.063 Base-Backbone interact. energy: -0.022 local terms energy: -140.405802 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -279.602988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.602988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.602988 (E_RNA) where: Base-Base interactions energy: -156.885 where: short stacking energy: -95.931 Base-Backbone interact. energy: -0.371 local terms energy: -122.347154 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -25.205 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: 5 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -216.938491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.938491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.993078 (E_RNA) where: Base-Base interactions energy: -110.128 where: short stacking energy: -76.000 Base-Backbone interact. energy: -0.039 local terms energy: -106.826403 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -8.901 Dist. restrs. and SS energy: 0.055 (S_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: 367 Temperature: 1.092857 Total energy: -199.306692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.306692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.306692 (E_RNA) where: Base-Base interactions energy: -102.467 where: short stacking energy: -65.850 Base-Backbone interact. energy: 0.924 local terms energy: -97.763717 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -13.563 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -186.181472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.181472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.187996 (E_RNA) where: Base-Base interactions energy: -90.146 where: short stacking energy: -66.143 Base-Backbone interact. energy: -0.038 local terms energy: -96.004778 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -13.407 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -145.630474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.630474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.631480 (E_RNA) where: Base-Base interactions energy: -60.298 where: short stacking energy: -31.607 Base-Backbone interact. energy: -0.430 local terms energy: -84.904030 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: 7.250 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -150.167823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.167823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.177438 (E_RNA) where: Base-Base interactions energy: -65.547 where: short stacking energy: -47.376 Base-Backbone interact. energy: -0.353 local terms energy: -84.277174 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -1.586 Dist. restrs. and SS energy: 0.010 (S_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: 367 Temperature: 1.350000 Total energy: -122.077847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.077847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.937606 (E_RNA) where: Base-Base interactions energy: -39.699 where: short stacking energy: -33.649 Base-Backbone interact. energy: -0.326 local terms energy: -83.912921 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 1.860 (S_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: 368 Temperature: 0.900000 Total energy: -326.796661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.796661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.796661 (E_RNA) where: Base-Base interactions energy: -186.815 where: short stacking energy: -125.789 Base-Backbone interact. energy: -0.010 local terms energy: -139.971217 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -279.092118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.092118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.092118 (E_RNA) where: Base-Base interactions energy: -164.180 where: short stacking energy: -101.108 Base-Backbone interact. energy: -0.216 local terms energy: -114.696253 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -20.536 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: 7 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -209.053213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.053213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.053213 (E_RNA) where: Base-Base interactions energy: -102.265 where: short stacking energy: -61.076 Base-Backbone interact. energy: -0.426 local terms energy: -106.362703 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -10.420 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: 5 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -222.677917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.677917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.685193 (E_RNA) where: Base-Base interactions energy: -118.281 where: short stacking energy: -73.899 Base-Backbone interact. energy: 0.863 local terms energy: -105.266546 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -170.155952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.155952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.223299 (E_RNA) where: Base-Base interactions energy: -74.099 where: short stacking energy: -47.450 Base-Backbone interact. energy: -0.435 local terms energy: -95.689091 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -178.497624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.497624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.561660 (E_RNA) where: Base-Base interactions energy: -77.193 where: short stacking energy: -55.510 Base-Backbone interact. energy: -0.246 local terms energy: -101.122739 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -10.720 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -134.238863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.238863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.360225 (E_RNA) where: Base-Base interactions energy: -68.484 where: short stacking energy: -44.285 Base-Backbone interact. energy: -0.390 local terms energy: -65.486723 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: 5.427 Dist. restrs. and SS energy: 0.121 (S_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: 368 Temperature: 1.350000 Total energy: -119.830401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.830401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.268200 (E_RNA) where: Base-Base interactions energy: -40.117 where: short stacking energy: -26.743 Base-Backbone interact. energy: -0.506 local terms energy: -81.645876 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: 0.543 Dist. restrs. and SS energy: 2.438 (S_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: 369 Temperature: 0.900000 Total energy: -321.209641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.209641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.210954 (E_RNA) where: Base-Base interactions energy: -181.925 where: short stacking energy: -123.356 Base-Backbone interact. energy: 0.325 local terms energy: -139.611776 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -276.952257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.952257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.973756 (E_RNA) where: Base-Base interactions energy: -155.507 where: short stacking energy: -90.753 Base-Backbone interact. energy: -0.177 local terms energy: -121.289950 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -19.602 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -221.495124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.495124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.516095 (E_RNA) where: Base-Base interactions energy: -105.897 where: short stacking energy: -77.765 Base-Backbone interact. energy: -0.383 local terms energy: -115.236191 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -208.334981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.334981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.334981 (E_RNA) where: Base-Base interactions energy: -107.736 where: short stacking energy: -64.792 Base-Backbone interact. energy: 1.237 local terms energy: -101.836134 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -11.142 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: 3 ===================================== Write number: 369 Temperature: 1.157143 Total energy: -168.981496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.981496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.981496 (E_RNA) where: Base-Base interactions energy: -77.005 where: short stacking energy: -50.191 Base-Backbone interact. energy: 0.054 local terms energy: -92.030338 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -8.534 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: 6 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -163.534420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.534420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.572227 (E_RNA) where: Base-Base interactions energy: -68.042 where: short stacking energy: -44.191 Base-Backbone interact. energy: 1.096 local terms energy: -96.625658 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -4.992 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -178.199142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.199142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.199142 (E_RNA) where: Base-Base interactions energy: -82.588 where: short stacking energy: -54.759 Base-Backbone interact. energy: -0.574 local terms energy: -95.037002 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -11.231 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: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -128.882148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.882148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.397769 (E_RNA) where: Base-Base interactions energy: -53.622 where: short stacking energy: -42.154 Base-Backbone interact. energy: 1.548 local terms energy: -77.323857 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -8.352 Dist. restrs. and SS energy: 0.516 (S_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: 370 Temperature: 0.900000 Total energy: -293.139904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.139904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.184535 (E_RNA) where: Base-Base interactions energy: -164.424 where: short stacking energy: -99.691 Base-Backbone interact. energy: -0.073 local terms energy: -128.686881 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.045 (S_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: 370 Temperature: 0.964286 Total energy: -304.985597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.985597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.000028 (E_RNA) where: Base-Base interactions energy: -169.496 where: short stacking energy: -112.392 Base-Backbone interact. energy: -0.616 local terms energy: -134.888461 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 0.014 (S_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: 370 Temperature: 1.028571 Total energy: -214.883541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.883541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.011847 (E_RNA) where: Base-Base interactions energy: -110.231 where: short stacking energy: -62.518 Base-Backbone interact. energy: -0.878 local terms energy: -103.902529 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -9.175 Dist. restrs. and SS energy: 0.128 (S_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: 370 Temperature: 1.092857 Total energy: -213.647399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.647399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.647399 (E_RNA) where: Base-Base interactions energy: -114.506 where: short stacking energy: -73.112 Base-Backbone interact. energy: 0.565 local terms energy: -99.706064 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -179.538630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.538630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.538630 (E_RNA) where: Base-Base interactions energy: -82.432 where: short stacking energy: -60.226 Base-Backbone interact. energy: 2.595 local terms energy: -99.702127 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -9.162 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: 6 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -172.273569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.273569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.290963 (E_RNA) where: Base-Base interactions energy: -89.909 where: short stacking energy: -49.953 Base-Backbone interact. energy: -0.219 local terms energy: -82.163558 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -6.533 Dist. restrs. and SS energy: 0.017 (S_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: 370 Temperature: 1.285714 Total energy: -145.988084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.988084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.090147 (E_RNA) where: Base-Base interactions energy: -66.966 where: short stacking energy: -37.279 Base-Backbone interact. energy: -0.062 local terms energy: -81.062227 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: 3.303 Dist. restrs. and SS energy: 2.102 (S_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: 370 Temperature: 1.350000 Total energy: -155.270477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.270477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.282798 (E_RNA) where: Base-Base interactions energy: -69.531 where: short stacking energy: -46.607 Base-Backbone interact. energy: -0.314 local terms energy: -85.437084 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -3.446 Dist. restrs. and SS energy: 0.012 (S_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: 371 Temperature: 0.900000 Total energy: -289.629493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.629493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.658244 (E_RNA) where: Base-Base interactions energy: -156.654 where: short stacking energy: -98.989 Base-Backbone interact. energy: -0.201 local terms energy: -132.804041 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.964286 Total energy: -282.157200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.157200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.664285 (E_RNA) where: Base-Base interactions energy: -155.245 where: short stacking energy: -105.043 Base-Backbone interact. energy: -0.037 local terms energy: -127.382108 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 0.507 (S_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: 371 Temperature: 1.028571 Total energy: -235.064220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.064220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.170218 (E_RNA) where: Base-Base interactions energy: -120.248 where: short stacking energy: -69.732 Base-Backbone interact. energy: -0.009 local terms energy: -114.914051 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -13.928 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -208.821793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.821793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.834100 (E_RNA) where: Base-Base interactions energy: -90.168 where: short stacking energy: -64.075 Base-Backbone interact. energy: -0.177 local terms energy: -118.488729 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.012 (S_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: 371 Temperature: 1.157143 Total energy: -201.571371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.571371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.925060 (E_RNA) where: Base-Base interactions energy: -88.725 where: short stacking energy: -66.909 Base-Backbone interact. energy: -0.641 local terms energy: -112.559029 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -154.291361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.291361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.031901 (E_RNA) where: Base-Base interactions energy: -71.695 where: short stacking energy: -43.583 Base-Backbone interact. energy: -0.235 local terms energy: -83.102259 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -152.170440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.170440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.170440 (E_RNA) where: Base-Base interactions energy: -89.988 where: short stacking energy: -41.446 Base-Backbone interact. energy: -0.474 local terms energy: -61.708056 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: 5.168 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -174.807901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.807901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.807901 (E_RNA) where: Base-Base interactions energy: -85.753 where: short stacking energy: -54.741 Base-Backbone interact. energy: -0.397 local terms energy: -88.657387 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -6.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -293.837283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.837283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.837283 (E_RNA) where: Base-Base interactions energy: -166.087 where: short stacking energy: -102.612 Base-Backbone interact. energy: -0.198 local terms energy: -127.552875 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -28.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -273.800285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.800285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.802862 (E_RNA) where: Base-Base interactions energy: -162.637 where: short stacking energy: -99.333 Base-Backbone interact. energy: 1.283 local terms energy: -112.449073 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 0.003 (S_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: 372 Temperature: 1.028571 Total energy: -236.562286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.562286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.562286 (E_RNA) where: Base-Base interactions energy: -141.541 where: short stacking energy: -89.749 Base-Backbone interact. energy: -0.278 local terms energy: -94.742619 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -15.938 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -208.275843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.275843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.275843 (E_RNA) where: Base-Base interactions energy: -93.323 where: short stacking energy: -68.314 Base-Backbone interact. energy: -0.125 local terms energy: -114.827505 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -14.484 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: 7 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -149.547220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.547220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.547220 (E_RNA) where: Base-Base interactions energy: -57.862 where: short stacking energy: -27.774 Base-Backbone interact. energy: -0.038 local terms energy: -91.646755 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -2.597 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -127.996047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.996047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.454446 (E_RNA) where: Base-Base interactions energy: -48.734 where: short stacking energy: -30.517 Base-Backbone interact. energy: -2.259 local terms energy: -79.461455 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: 2.761 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -153.733548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.733548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.779215 (E_RNA) where: Base-Base interactions energy: -71.892 where: short stacking energy: -40.560 Base-Backbone interact. energy: -0.352 local terms energy: -81.535047 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -0.654 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -152.448208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.448208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.544264 (E_RNA) where: Base-Base interactions energy: -74.693 where: short stacking energy: -43.836 Base-Backbone interact. energy: -0.602 local terms energy: -77.249418 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -4.625 Dist. restrs. and SS energy: 0.096 (S_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: 373 Temperature: 0.900000 Total energy: -279.212597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.212597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.253830 (E_RNA) where: Base-Base interactions energy: -165.693 where: short stacking energy: -106.848 Base-Backbone interact. energy: -0.102 local terms energy: -113.459122 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -25.142 Dist. restrs. and SS energy: 0.041 (S_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: 373 Temperature: 0.964286 Total energy: -232.871926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.871926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.072676 (E_RNA) where: Base-Base interactions energy: -112.710 where: short stacking energy: -75.518 Base-Backbone interact. energy: -0.488 local terms energy: -119.874567 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -17.816 Dist. restrs. and SS energy: 0.201 (S_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: 373 Temperature: 1.028571 Total energy: -273.654533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.654533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.654533 (E_RNA) where: Base-Base interactions energy: -154.716 where: short stacking energy: -87.420 Base-Backbone interact. energy: -0.378 local terms energy: -118.560647 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -15.688 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: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -202.747077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.747077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.168608 (E_RNA) where: Base-Base interactions energy: -105.927 where: short stacking energy: -79.635 Base-Backbone interact. energy: 0.202 local terms energy: -97.443617 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.422 (S_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: 373 Temperature: 1.157143 Total energy: -172.485175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.485175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.642605 (E_RNA) where: Base-Base interactions energy: -74.368 where: short stacking energy: -45.564 Base-Backbone interact. energy: -0.657 local terms energy: -97.618377 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -176.688392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.688392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.746578 (E_RNA) where: Base-Base interactions energy: -70.323 where: short stacking energy: -47.908 Base-Backbone interact. energy: 0.081 local terms energy: -106.504895 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -11.628 Dist. restrs. and SS energy: 0.058 (S_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: 373 Temperature: 1.285714 Total energy: -114.406569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.406569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.149420 (E_RNA) where: Base-Base interactions energy: -43.975 where: short stacking energy: -24.857 Base-Backbone interact. energy: 1.078 local terms energy: -76.253010 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: 4.152 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -145.756523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.756523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.756523 (E_RNA) where: Base-Base interactions energy: -68.598 where: short stacking energy: -29.128 Base-Backbone interact. energy: -0.178 local terms energy: -76.980520 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: 6.926 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: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -299.089048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.089048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.089048 (E_RNA) where: Base-Base interactions energy: -163.107 where: short stacking energy: -102.789 Base-Backbone interact. energy: -0.619 local terms energy: -135.362707 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -268.430488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.430488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.430488 (E_RNA) where: Base-Base interactions energy: -153.137 where: short stacking energy: -96.169 Base-Backbone interact. energy: 0.240 local terms energy: -115.533282 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -253.249974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.249974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.359267 (E_RNA) where: Base-Base interactions energy: -141.354 where: short stacking energy: -82.068 Base-Backbone interact. energy: -0.334 local terms energy: -111.671930 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -203.408770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.408770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.419840 (E_RNA) where: Base-Base interactions energy: -86.650 where: short stacking energy: -58.033 Base-Backbone interact. energy: -0.144 local terms energy: -116.626395 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -17.824 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -186.212671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.212671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.241850 (E_RNA) where: Base-Base interactions energy: -88.724 where: short stacking energy: -65.140 Base-Backbone interact. energy: -0.700 local terms energy: -96.817672 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -6.800 Dist. restrs. and SS energy: 0.029 (S_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: 1.221429 Total energy: -137.126302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.126302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.418263 (E_RNA) where: Base-Base interactions energy: -49.994 where: short stacking energy: -28.286 Base-Backbone interact. energy: -0.096 local terms energy: -87.328140 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: 1.336 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -151.480692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.480692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.507981 (E_RNA) where: Base-Base interactions energy: -81.224 where: short stacking energy: -54.981 Base-Backbone interact. energy: -0.344 local terms energy: -69.939677 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -4.305 tors. eta vs tors. theta energy: -7.891 Dist. restrs. and SS energy: 0.027 (S_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: 374 Temperature: 1.350000 Total energy: -116.174763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.174763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.320193 (E_RNA) where: Base-Base interactions energy: -60.516 where: short stacking energy: -29.176 Base-Backbone interact. energy: -0.804 local terms energy: -55.999670 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: 9.129 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -294.160916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.160916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.251936 (E_RNA) where: Base-Base interactions energy: -168.371 where: short stacking energy: -107.518 Base-Backbone interact. energy: -0.865 local terms energy: -125.015762 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -28.746 Dist. restrs. and SS energy: 0.091 (S_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: 375 Temperature: 0.964286 Total energy: -257.314306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.314306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.314306 (E_RNA) where: Base-Base interactions energy: -142.253 where: short stacking energy: -86.110 Base-Backbone interact. energy: 1.283 local terms energy: -116.344991 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -17.570 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: 5 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -259.583805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.583805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.609474 (E_RNA) where: Base-Base interactions energy: -140.478 where: short stacking energy: -95.925 Base-Backbone interact. energy: -0.198 local terms energy: -118.932823 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -201.390374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.390374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.504541 (E_RNA) where: Base-Base interactions energy: -92.617 where: short stacking energy: -66.534 Base-Backbone interact. energy: -0.205 local terms energy: -108.682236 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -13.384 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -181.656896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.656896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.773846 (E_RNA) where: Base-Base interactions energy: -82.532 where: short stacking energy: -58.592 Base-Backbone interact. energy: -0.414 local terms energy: -98.828561 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -12.463 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -175.140235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.140235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.140235 (E_RNA) where: Base-Base interactions energy: -86.418 where: short stacking energy: -53.833 Base-Backbone interact. energy: -0.445 local terms energy: -88.277496 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -7.003 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -146.037779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.037779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.171600 (E_RNA) where: Base-Base interactions energy: -66.784 where: short stacking energy: -44.165 Base-Backbone interact. energy: -0.117 local terms energy: -79.270851 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: 2.969 Dist. restrs. and SS energy: 0.134 (S_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: 375 Temperature: 1.350000 Total energy: -126.534972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.534972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.021140 (E_RNA) where: Base-Base interactions energy: -52.890 where: short stacking energy: -20.910 Base-Backbone interact. energy: -0.838 local terms energy: -78.293178 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: 3.417 Dist. restrs. and SS energy: 5.486 (S_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: 376 Temperature: 0.900000 Total energy: -285.267402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.267402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.346415 (E_RNA) where: Base-Base interactions energy: -167.443 where: short stacking energy: -100.150 Base-Backbone interact. energy: -0.881 local terms energy: -117.022490 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.079 (S_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: 376 Temperature: 0.964286 Total energy: -278.118397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.118397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.147878 (E_RNA) where: Base-Base interactions energy: -148.533 where: short stacking energy: -92.708 Base-Backbone interact. energy: 0.487 local terms energy: -130.101861 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: 0.029 (S_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: 376 Temperature: 1.028571 Total energy: -241.275560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.275560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.275560 (E_RNA) where: Base-Base interactions energy: -128.170 where: short stacking energy: -73.050 Base-Backbone interact. energy: -0.125 local terms energy: -112.980380 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -17.737 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: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -201.161582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.161582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.161582 (E_RNA) where: Base-Base interactions energy: -95.710 where: short stacking energy: -70.323 Base-Backbone interact. energy: 0.851 local terms energy: -106.303427 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -16.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -182.913422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.913422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.913422 (E_RNA) where: Base-Base interactions energy: -90.165 where: short stacking energy: -62.607 Base-Backbone interact. energy: -0.394 local terms energy: -92.353906 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -9.708 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -172.396656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.396656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.724608 (E_RNA) where: Base-Base interactions energy: -74.878 where: short stacking energy: -59.131 Base-Backbone interact. energy: -0.562 local terms energy: -97.284545 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -8.136 Dist. restrs. and SS energy: 0.328 (S_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: 376 Temperature: 1.285714 Total energy: -125.637720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.637720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.154189 (E_RNA) where: Base-Base interactions energy: -48.494 where: short stacking energy: -32.782 Base-Backbone interact. energy: -0.569 local terms energy: -77.091018 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -0.068 Dist. restrs. and SS energy: 0.516 (S_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: 376 Temperature: 1.350000 Total energy: -105.406844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.406844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.682337 (E_RNA) where: Base-Base interactions energy: -37.052 where: short stacking energy: -33.494 Base-Backbone interact. energy: -1.006 local terms energy: -71.625012 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -4.796 tors. eta vs tors. theta energy: -0.444 Dist. restrs. and SS energy: 4.275 (S_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: 377 Temperature: 0.900000 Total energy: -285.797075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.797075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.797075 (E_RNA) where: Base-Base interactions energy: -162.682 where: short stacking energy: -102.282 Base-Backbone interact. energy: 2.516 local terms energy: -125.631103 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -23.209 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: 1 ===================================== Write number: 377 Temperature: 0.964286 Total energy: -274.144714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.144714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.210987 (E_RNA) where: Base-Base interactions energy: -153.248 where: short stacking energy: -93.745 Base-Backbone interact. energy: -0.547 local terms energy: -120.416132 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 0.066 (S_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: 377 Temperature: 1.028571 Total energy: -238.711478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.711478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.774961 (E_RNA) where: Base-Base interactions energy: -123.224 where: short stacking energy: -77.724 Base-Backbone interact. energy: 0.120 local terms energy: -115.671734 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -13.605 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -198.996016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.996016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.999437 (E_RNA) where: Base-Base interactions energy: -93.528 where: short stacking energy: -69.641 Base-Backbone interact. energy: -0.201 local terms energy: -105.271154 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.003 (S_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: 377 Temperature: 1.157143 Total energy: -176.753071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.753071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.863244 (E_RNA) where: Base-Base interactions energy: -93.740 where: short stacking energy: -68.952 Base-Backbone interact. energy: 0.105 local terms energy: -83.228275 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -171.917329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.917329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.191147 (E_RNA) where: Base-Base interactions energy: -67.173 where: short stacking energy: -35.640 Base-Backbone interact. energy: -0.492 local terms energy: -104.526330 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -3.235 Dist. restrs. and SS energy: 0.274 (S_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: 377 Temperature: 1.285714 Total energy: -125.480374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.480374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.418429 (E_RNA) where: Base-Base interactions energy: -50.462 where: short stacking energy: -27.594 Base-Backbone interact. energy: -0.454 local terms energy: -76.503298 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: 1.938 (S_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: 377 Temperature: 1.350000 Total energy: -108.163209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.163209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.091339 (E_RNA) where: Base-Base interactions energy: -35.832 where: short stacking energy: -31.619 Base-Backbone interact. energy: -0.316 local terms energy: -75.943262 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -5.036 tors. eta vs tors. theta energy: 7.342 Dist. restrs. and SS energy: 3.928 (S_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: 378 Temperature: 0.900000 Total energy: -291.104513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.104513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.275452 (E_RNA) where: Base-Base interactions energy: -160.701 where: short stacking energy: -104.206 Base-Backbone interact. energy: -0.164 local terms energy: -130.410331 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -270.345491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.345491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.386509 (E_RNA) where: Base-Base interactions energy: -157.130 where: short stacking energy: -101.977 Base-Backbone interact. energy: 1.848 local terms energy: -115.104567 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 0.041 (S_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: 378 Temperature: 1.028571 Total energy: -220.180554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.180554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.182246 (E_RNA) where: Base-Base interactions energy: -111.781 where: short stacking energy: -66.046 Base-Backbone interact. energy: -0.314 local terms energy: -108.087304 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -12.582 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -190.802572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.802572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.802572 (E_RNA) where: Base-Base interactions energy: -87.831 where: short stacking energy: -60.044 Base-Backbone interact. energy: 0.198 local terms energy: -103.168975 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -13.369 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: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -174.101510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.101510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.101510 (E_RNA) where: Base-Base interactions energy: -78.159 where: short stacking energy: -49.954 Base-Backbone interact. energy: -0.153 local terms energy: -95.790346 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -183.502038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.502038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.502038 (E_RNA) where: Base-Base interactions energy: -87.722 where: short stacking energy: -64.270 Base-Backbone interact. energy: 1.230 local terms energy: -97.009851 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -5.152 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -139.108997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.108997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.906924 (E_RNA) where: Base-Base interactions energy: -46.587 where: short stacking energy: -36.602 Base-Backbone interact. energy: -0.571 local terms energy: -92.749306 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -4.616 Dist. restrs. and SS energy: 0.798 (S_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: 378 Temperature: 1.350000 Total energy: -107.069482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.069482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.462642 (E_RNA) where: Base-Base interactions energy: -39.088 where: short stacking energy: -30.392 Base-Backbone interact. energy: 0.959 local terms energy: -71.333304 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: 4.284 Dist. restrs. and SS energy: 2.393 (S_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: 379 Temperature: 0.900000 Total energy: -293.451030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.451030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.451030 (E_RNA) where: Base-Base interactions energy: -158.216 where: short stacking energy: -108.872 Base-Backbone interact. energy: -0.211 local terms energy: -135.023975 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -29.918 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: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -245.622899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.622899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.651132 (E_RNA) where: Base-Base interactions energy: -120.708 where: short stacking energy: -69.209 Base-Backbone interact. energy: 0.201 local terms energy: -125.144254 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -21.455 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -237.526223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.526223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.469260 (E_RNA) where: Base-Base interactions energy: -124.217 where: short stacking energy: -78.902 Base-Backbone interact. energy: -0.855 local terms energy: -113.397932 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -213.132002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.132002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.315149 (E_RNA) where: Base-Base interactions energy: -101.287 where: short stacking energy: -73.543 Base-Backbone interact. energy: -0.328 local terms energy: -111.699582 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.183 (S_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: 379 Temperature: 1.157143 Total energy: -179.374939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.374939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.473472 (E_RNA) where: Base-Base interactions energy: -81.689 where: short stacking energy: -55.595 Base-Backbone interact. energy: -0.198 local terms energy: -97.586183 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -12.573 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -150.986417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.986417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.106896 (E_RNA) where: Base-Base interactions energy: -65.744 where: short stacking energy: -51.665 Base-Backbone interact. energy: -0.372 local terms energy: -84.990944 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -2.570 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -120.695791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.695791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.019115 (E_RNA) where: Base-Base interactions energy: -40.183 where: short stacking energy: -36.544 Base-Backbone interact. energy: 1.535 local terms energy: -83.370748 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 1.323 (S_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: 379 Temperature: 1.350000 Total energy: -115.112340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.112340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.171977 (E_RNA) where: Base-Base interactions energy: -47.507 where: short stacking energy: -36.170 Base-Backbone interact. energy: -0.432 local terms energy: -72.232410 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -6.574 tors. eta vs tors. theta energy: 4.699 Dist. restrs. and SS energy: 5.060 (S_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: 380 Temperature: 0.900000 Total energy: -296.674944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.674944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.674944 (E_RNA) where: Base-Base interactions energy: -170.840 where: short stacking energy: -103.972 Base-Backbone interact. energy: 2.364 local terms energy: -128.199088 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -24.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -262.762901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.762901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.771528 (E_RNA) where: Base-Base interactions energy: -145.828 where: short stacking energy: -96.328 Base-Backbone interact. energy: -0.088 local terms energy: -116.855406 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 0.009 (S_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: 380 Temperature: 1.028571 Total energy: -248.266504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.266504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.343542 (E_RNA) where: Base-Base interactions energy: -127.179 where: short stacking energy: -74.476 Base-Backbone interact. energy: -0.400 local terms energy: -120.764224 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -20.349 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -179.846108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.846108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.945187 (E_RNA) where: Base-Base interactions energy: -82.390 where: short stacking energy: -54.245 Base-Backbone interact. energy: -0.228 local terms energy: -97.327191 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -8.200 Dist. restrs. and SS energy: 0.099 (S_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: 380 Temperature: 1.157143 Total energy: -204.174063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.174063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.174063 (E_RNA) where: Base-Base interactions energy: -99.007 where: short stacking energy: -66.452 Base-Backbone interact. energy: -0.246 local terms energy: -104.920160 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -12.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -158.682391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.682391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.714668 (E_RNA) where: Base-Base interactions energy: -72.893 where: short stacking energy: -42.822 Base-Backbone interact. energy: -0.255 local terms energy: -85.565870 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -6.842 Dist. restrs. and SS energy: 0.032 (S_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: 1.285714 Total energy: -149.083238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.083238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.272203 (E_RNA) where: Base-Base interactions energy: -59.914 where: short stacking energy: -40.376 Base-Backbone interact. energy: -0.879 local terms energy: -90.478582 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -7.300 Dist. restrs. and SS energy: 2.189 (S_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: 380 Temperature: 1.350000 Total energy: -101.951397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.951397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.356110 (E_RNA) where: Base-Base interactions energy: -25.181 where: short stacking energy: -21.173 Base-Backbone interact. energy: -2.327 local terms energy: -78.848270 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: 12.272 Dist. restrs. and SS energy: 4.405 (S_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: 381 Temperature: 0.900000 Total energy: -306.822663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.822663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.831272 (E_RNA) where: Base-Base interactions energy: -171.461 where: short stacking energy: -118.468 Base-Backbone interact. energy: -0.019 local terms energy: -135.351698 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -268.440001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.440001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.486783 (E_RNA) where: Base-Base interactions energy: -156.809 where: short stacking energy: -108.377 Base-Backbone interact. energy: -0.144 local terms energy: -111.533118 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 0.047 (S_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: 381 Temperature: 1.028571 Total energy: -235.279152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.279152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.078206 (E_RNA) where: Base-Base interactions energy: -124.994 where: short stacking energy: -81.976 Base-Backbone interact. energy: -0.617 local terms energy: -111.467536 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -18.929 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -197.582038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.582038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.582038 (E_RNA) where: Base-Base interactions energy: -93.303 where: short stacking energy: -62.266 Base-Backbone interact. energy: 0.100 local terms energy: -104.379799 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -12.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -182.911580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.911580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.019304 (E_RNA) where: Base-Base interactions energy: -78.103 where: short stacking energy: -50.738 Base-Backbone interact. energy: -0.437 local terms energy: -104.479736 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -7.522 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -162.819189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.819189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.017148 (E_RNA) where: Base-Base interactions energy: -73.476 where: short stacking energy: -46.668 Base-Backbone interact. energy: -0.271 local terms energy: -89.269882 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.198 (S_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: 1.285714 Total energy: -133.131717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.131717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.886104 (E_RNA) where: Base-Base interactions energy: -42.702 where: short stacking energy: -32.580 Base-Backbone interact. energy: -0.339 local terms energy: -90.844999 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -5.222 Dist. restrs. and SS energy: 0.754 (S_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: 381 Temperature: 1.350000 Total energy: -114.136110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.136110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.014020 (E_RNA) where: Base-Base interactions energy: -47.904 where: short stacking energy: -37.898 Base-Backbone interact. energy: 1.032 local terms energy: -72.142975 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 4.878 (S_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: 382 Temperature: 0.900000 Total energy: -310.942781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.942781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.966280 (E_RNA) where: Base-Base interactions energy: -177.417 where: short stacking energy: -118.706 Base-Backbone interact. energy: -0.121 local terms energy: -133.428102 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -249.528880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.528880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.530902 (E_RNA) where: Base-Base interactions energy: -131.011 where: short stacking energy: -87.087 Base-Backbone interact. energy: -0.166 local terms energy: -118.354280 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -16.944 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -267.197660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.197660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.197660 (E_RNA) where: Base-Base interactions energy: -140.375 where: short stacking energy: -82.083 Base-Backbone interact. energy: -0.590 local terms energy: -126.232824 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -26.333 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: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -191.810445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.810445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.874203 (E_RNA) where: Base-Base interactions energy: -92.150 where: short stacking energy: -66.269 Base-Backbone interact. energy: 2.055 local terms energy: -101.779149 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -191.632670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.632670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.795310 (E_RNA) where: Base-Base interactions energy: -87.688 where: short stacking energy: -57.088 Base-Backbone interact. energy: -0.147 local terms energy: -103.960302 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -9.439 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -151.424704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.424704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.572092 (E_RNA) where: Base-Base interactions energy: -75.626 where: short stacking energy: -53.638 Base-Backbone interact. energy: -1.063 local terms energy: -74.882771 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -9.637 Dist. restrs. and SS energy: 0.147 (S_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: 1.285714 Total energy: -121.011279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.011279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.879987 (E_RNA) where: Base-Base interactions energy: -48.313 where: short stacking energy: -34.370 Base-Backbone interact. energy: 1.148 local terms energy: -74.715569 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: 0.970 Dist. restrs. and SS energy: 0.869 (S_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: 382 Temperature: 1.350000 Total energy: -103.130659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.130659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.843703 (E_RNA) where: Base-Base interactions energy: -41.378 where: short stacking energy: -31.340 Base-Backbone interact. energy: -0.485 local terms energy: -67.980664 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: 4.231 Dist. restrs. and SS energy: 6.713 (S_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: 383 Temperature: 0.900000 Total energy: -305.298926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.298926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.366565 (E_RNA) where: Base-Base interactions energy: -180.155 where: short stacking energy: -117.805 Base-Backbone interact. energy: -0.115 local terms energy: -125.096694 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -268.843312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.843312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.858846 (E_RNA) where: Base-Base interactions energy: -145.311 where: short stacking energy: -75.630 Base-Backbone interact. energy: -0.593 local terms energy: -122.954827 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -245.463930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.463930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.492445 (E_RNA) where: Base-Base interactions energy: -131.519 where: short stacking energy: -91.216 Base-Backbone interact. energy: -0.459 local terms energy: -113.514761 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -183.034525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.034525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.034525 (E_RNA) where: Base-Base interactions energy: -92.197 where: short stacking energy: -60.093 Base-Backbone interact. energy: -0.124 local terms energy: -90.713981 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -11.466 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: 3 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -170.943809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.943809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.308211 (E_RNA) where: Base-Base interactions energy: -81.619 where: short stacking energy: -59.182 Base-Backbone interact. energy: 0.893 local terms energy: -90.582834 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -177.045982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.045982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.047116 (E_RNA) where: Base-Base interactions energy: -89.230 where: short stacking energy: -56.055 Base-Backbone interact. energy: 0.376 local terms energy: -88.193190 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -6.018 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -131.093558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.093558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.394987 (E_RNA) where: Base-Base interactions energy: -48.501 where: short stacking energy: -43.566 Base-Backbone interact. energy: 0.930 local terms energy: -85.824051 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -0.471 Dist. restrs. and SS energy: 2.301 (S_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: 383 Temperature: 1.350000 Total energy: -110.302566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.302566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.789143 (E_RNA) where: Base-Base interactions energy: -33.064 where: short stacking energy: -13.243 Base-Backbone interact. energy: -0.090 local terms energy: -78.635014 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: 3.702 Dist. restrs. and SS energy: 1.487 (S_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: 384 Temperature: 0.900000 Total energy: -313.111689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.111689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.134282 (E_RNA) where: Base-Base interactions energy: -181.400 where: short stacking energy: -110.540 Base-Backbone interact. energy: -0.161 local terms energy: -131.572846 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 0.023 (S_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: 384 Temperature: 0.964286 Total energy: -278.184075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.184075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.184075 (E_RNA) where: Base-Base interactions energy: -155.223 where: short stacking energy: -84.417 Base-Backbone interact. energy: -0.491 local terms energy: -122.470915 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -263.458583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.458583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.630898 (E_RNA) where: Base-Base interactions energy: -141.388 where: short stacking energy: -96.933 Base-Backbone interact. energy: -0.224 local terms energy: -122.019745 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -212.601427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.601427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.669961 (E_RNA) where: Base-Base interactions energy: -103.571 where: short stacking energy: -71.827 Base-Backbone interact. energy: 0.797 local terms energy: -109.895856 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 0.069 (S_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: 384 Temperature: 1.157143 Total energy: -176.713715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.713715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.713715 (E_RNA) where: Base-Base interactions energy: -80.269 where: short stacking energy: -56.282 Base-Backbone interact. energy: -0.094 local terms energy: -96.350043 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -5.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -167.229136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.229136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.229136 (E_RNA) where: Base-Base interactions energy: -74.984 where: short stacking energy: -39.823 Base-Backbone interact. energy: 0.210 local terms energy: -92.455282 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -6.612 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -158.042833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.042833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.154592 (E_RNA) where: Base-Base interactions energy: -57.996 where: short stacking energy: -43.368 Base-Backbone interact. energy: 1.372 local terms energy: -102.531033 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -9.274 Dist. restrs. and SS energy: 1.112 (S_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: 384 Temperature: 1.350000 Total energy: -115.994647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.994647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.020126 (E_RNA) where: Base-Base interactions energy: -46.948 where: short stacking energy: -24.387 Base-Backbone interact. energy: -0.035 local terms energy: -69.037461 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: 0.749 Dist. restrs. and SS energy: 0.025 (S_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: 385 Temperature: 0.900000 Total energy: -298.823545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.823545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.823545 (E_RNA) where: Base-Base interactions energy: -168.947 where: short stacking energy: -107.905 Base-Backbone interact. energy: 1.671 local terms energy: -131.547641 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -28.411 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: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -285.728137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.728137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.887252 (E_RNA) where: Base-Base interactions energy: -157.695 where: short stacking energy: -97.686 Base-Backbone interact. energy: -0.569 local terms energy: -127.622994 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 0.159 (S_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: 385 Temperature: 1.028571 Total energy: -229.513873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.513873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.913873 (E_RNA) where: Base-Base interactions energy: -121.338 where: short stacking energy: -84.877 Base-Backbone interact. energy: -0.339 local terms energy: -108.236416 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -18.041 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -214.375635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.375635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.443491 (E_RNA) where: Base-Base interactions energy: -102.850 where: short stacking energy: -74.274 Base-Backbone interact. energy: -0.129 local terms energy: -111.464719 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -15.126 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -179.137162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.137162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.173915 (E_RNA) where: Base-Base interactions energy: -91.494 where: short stacking energy: -68.405 Base-Backbone interact. energy: -0.226 local terms energy: -87.454639 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -12.481 Dist. restrs. and SS energy: 0.037 (S_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: 385 Temperature: 1.221429 Total energy: -132.511195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.511195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.328477 (E_RNA) where: Base-Base interactions energy: -50.769 where: short stacking energy: -47.275 Base-Backbone interact. energy: -1.028 local terms energy: -85.531907 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -7.968 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -168.717261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.717261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.839816 (E_RNA) where: Base-Base interactions energy: -78.841 where: short stacking energy: -42.483 Base-Backbone interact. energy: -0.136 local terms energy: -89.862407 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -1.240 Dist. restrs. and SS energy: 0.123 (S_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: 385 Temperature: 1.350000 Total energy: -132.471568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.471568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.491374 (E_RNA) where: Base-Base interactions energy: -60.370 where: short stacking energy: -42.131 Base-Backbone interact. energy: -0.165 local terms energy: -71.956022 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -4.244 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -2.108 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -307.461345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.461345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.461345 (E_RNA) where: Base-Base interactions energy: -175.936 where: short stacking energy: -94.858 Base-Backbone interact. energy: -1.127 local terms energy: -130.398530 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -21.493 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: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.964286 Total energy: -288.788024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.788024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.812553 (E_RNA) where: Base-Base interactions energy: -153.698 where: short stacking energy: -96.655 Base-Backbone interact. energy: 0.283 local terms energy: -135.397577 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 0.025 (S_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: 386 Temperature: 1.028571 Total energy: -227.803432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.803432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.843035 (E_RNA) where: Base-Base interactions energy: -105.628 where: short stacking energy: -80.366 Base-Backbone interact. energy: -0.481 local terms energy: -121.733816 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -198.438901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.438901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.453310 (E_RNA) where: Base-Base interactions energy: -93.341 where: short stacking energy: -67.326 Base-Backbone interact. energy: 0.259 local terms energy: -105.371604 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -15.744 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.157143 Total energy: -189.835415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.835415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.868307 (E_RNA) where: Base-Base interactions energy: -83.410 where: short stacking energy: -60.114 Base-Backbone interact. energy: -0.162 local terms energy: -106.296223 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: 0.033 (S_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: 386 Temperature: 1.221429 Total energy: -144.860211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.860211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.228830 (E_RNA) where: Base-Base interactions energy: -51.631 where: short stacking energy: -34.684 Base-Backbone interact. energy: -0.142 local terms energy: -94.455984 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: 4.615 Dist. restrs. and SS energy: 1.369 (S_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: 386 Temperature: 1.285714 Total energy: -153.549990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.549990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.711025 (E_RNA) where: Base-Base interactions energy: -64.579 where: short stacking energy: -43.420 Base-Backbone interact. energy: -0.810 local terms energy: -88.322159 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -4.375 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -135.503176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.503176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.548759 (E_RNA) where: Base-Base interactions energy: -57.782 where: short stacking energy: -32.218 Base-Backbone interact. energy: -0.268 local terms energy: -77.498698 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -1.275 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -285.816569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.816569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.993418 (E_RNA) where: Base-Base interactions energy: -163.788 where: short stacking energy: -96.285 Base-Backbone interact. energy: -0.717 local terms energy: -121.488411 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 0.177 (S_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: 387 Temperature: 0.964286 Total energy: -283.428965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.428965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.455803 (E_RNA) where: Base-Base interactions energy: -165.290 where: short stacking energy: -94.997 Base-Backbone interact. energy: -0.350 local terms energy: -117.815701 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -21.118 Dist. restrs. and SS energy: 0.027 (S_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: 387 Temperature: 1.028571 Total energy: -236.310881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.310881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.475528 (E_RNA) where: Base-Base interactions energy: -116.361 where: short stacking energy: -87.967 Base-Backbone interact. energy: -0.608 local terms energy: -119.505829 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -205.380117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.380117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.406486 (E_RNA) where: Base-Base interactions energy: -94.321 where: short stacking energy: -70.899 Base-Backbone interact. energy: -0.258 local terms energy: -110.827569 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -189.463959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.463959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.463959 (E_RNA) where: Base-Base interactions energy: -87.467 where: short stacking energy: -61.945 Base-Backbone interact. energy: -0.242 local terms energy: -101.755479 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -13.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -152.932718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.932718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.959644 (E_RNA) where: Base-Base interactions energy: -66.476 where: short stacking energy: -47.525 Base-Backbone interact. energy: -0.560 local terms energy: -85.923905 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -5.132 Dist. restrs. and SS energy: 0.027 (S_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: 387 Temperature: 1.285714 Total energy: -115.841527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.841527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.122833 (E_RNA) where: Base-Base interactions energy: -56.844 where: short stacking energy: -33.974 Base-Backbone interact. energy: -0.555 local terms energy: -59.723017 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: 0.330 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -132.445653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.445653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.766559 (E_RNA) where: Base-Base interactions energy: -65.537 where: short stacking energy: -39.216 Base-Backbone interact. energy: 1.037 local terms energy: -68.267277 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: 8.750 Dist. restrs. and SS energy: 0.321 (S_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: 388 Temperature: 0.900000 Total energy: -299.835398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.835398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.890809 (E_RNA) where: Base-Base interactions energy: -179.630 where: short stacking energy: -111.210 Base-Backbone interact. energy: -0.264 local terms energy: -119.996472 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: 0.055 (S_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: 388 Temperature: 0.964286 Total energy: -287.686885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.686885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.686885 (E_RNA) where: Base-Base interactions energy: -160.046 where: short stacking energy: -98.765 Base-Backbone interact. energy: -0.435 local terms energy: -127.206687 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -216.983502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.983502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.983502 (E_RNA) where: Base-Base interactions energy: -107.450 where: short stacking energy: -79.354 Base-Backbone interact. energy: -0.599 local terms energy: -108.934472 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -192.102706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.102706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.272936 (E_RNA) where: Base-Base interactions energy: -93.523 where: short stacking energy: -75.360 Base-Backbone interact. energy: -0.178 local terms energy: -98.572080 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -11.906 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -163.596913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.596913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.601879 (E_RNA) where: Base-Base interactions energy: -72.351 where: short stacking energy: -49.610 Base-Backbone interact. energy: -0.321 local terms energy: -90.929414 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -1.802 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -144.010944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.010944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.132407 (E_RNA) where: Base-Base interactions energy: -55.210 where: short stacking energy: -36.763 Base-Backbone interact. energy: -0.302 local terms energy: -88.620361 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -2.538 Dist. restrs. and SS energy: 0.121 (S_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: 388 Temperature: 1.285714 Total energy: -136.757473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.757473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.510921 (E_RNA) where: Base-Base interactions energy: -60.219 where: short stacking energy: -35.442 Base-Backbone interact. energy: 6.439 local terms energy: -85.731243 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: 1.025 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -128.183612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.183612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.183612 (E_RNA) where: Base-Base interactions energy: -49.914 where: short stacking energy: -28.761 Base-Backbone interact. energy: -0.815 local terms energy: -77.454957 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: 6.538 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: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -290.020878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.020878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.020878 (E_RNA) where: Base-Base interactions energy: -158.102 where: short stacking energy: -96.170 Base-Backbone interact. energy: -1.028 local terms energy: -130.890636 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -22.516 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: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -295.206560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.206560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.283524 (E_RNA) where: Base-Base interactions energy: -161.950 where: short stacking energy: -108.722 Base-Backbone interact. energy: -0.038 local terms energy: -133.295237 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 0.077 (S_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: 389 Temperature: 1.028571 Total energy: -241.495449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.495449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.545856 (E_RNA) where: Base-Base interactions energy: -124.711 where: short stacking energy: -85.830 Base-Backbone interact. energy: -0.389 local terms energy: -116.445930 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -216.121382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.121382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.179159 (E_RNA) where: Base-Base interactions energy: -107.693 where: short stacking energy: -82.168 Base-Backbone interact. energy: 0.132 local terms energy: -108.618939 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -22.262 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -160.424612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.424612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.434037 (E_RNA) where: Base-Base interactions energy: -74.614 where: short stacking energy: -49.204 Base-Backbone interact. energy: -0.167 local terms energy: -85.653184 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -5.946 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.221429 Total energy: -161.651806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.651806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.688792 (E_RNA) where: Base-Base interactions energy: -71.870 where: short stacking energy: -52.557 Base-Backbone interact. energy: -0.108 local terms energy: -89.711283 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -7.667 Dist. restrs. and SS energy: 0.037 (S_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: 389 Temperature: 1.285714 Total energy: -126.414656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.414656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.097718 (E_RNA) where: Base-Base interactions energy: -49.683 where: short stacking energy: -39.663 Base-Backbone interact. energy: -0.092 local terms energy: -78.323007 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: 2.209 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -144.091133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.091133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.091133 (E_RNA) where: Base-Base interactions energy: -67.805 where: short stacking energy: -36.912 Base-Backbone interact. energy: -0.384 local terms energy: -75.902289 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: 2.690 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -295.355845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.355845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.365906 (E_RNA) where: Base-Base interactions energy: -160.452 where: short stacking energy: -109.370 Base-Backbone interact. energy: -0.095 local terms energy: -134.819381 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 0.010 (S_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: 390 Temperature: 0.964286 Total energy: -276.605335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.605335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.647680 (E_RNA) where: Base-Base interactions energy: -158.541 where: short stacking energy: -97.467 Base-Backbone interact. energy: -0.201 local terms energy: -117.905547 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -26.741 Dist. restrs. and SS energy: 0.042 (S_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: 390 Temperature: 1.028571 Total energy: -228.758122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.758122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.770811 (E_RNA) where: Base-Base interactions energy: -114.231 where: short stacking energy: -69.413 Base-Backbone interact. energy: -2.093 local terms energy: -112.446323 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -11.975 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -209.027646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.027646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.212365 (E_RNA) where: Base-Base interactions energy: -97.787 where: short stacking energy: -73.176 Base-Backbone interact. energy: -0.193 local terms energy: -111.233087 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -179.443654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.443654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.443654 (E_RNA) where: Base-Base interactions energy: -91.429 where: short stacking energy: -61.552 Base-Backbone interact. energy: -0.417 local terms energy: -87.597493 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -15.070 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: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -173.559126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.559126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.594067 (E_RNA) where: Base-Base interactions energy: -66.180 where: short stacking energy: -42.538 Base-Backbone interact. energy: -0.275 local terms energy: -107.139129 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -11.924 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -146.103143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.103143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.178827 (E_RNA) where: Base-Base interactions energy: -63.172 where: short stacking energy: -38.185 Base-Backbone interact. energy: -0.420 local terms energy: -82.586491 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: 1.728 Dist. restrs. and SS energy: 0.076 (S_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: 390 Temperature: 1.350000 Total energy: -114.405092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.405092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.504566 (E_RNA) where: Base-Base interactions energy: -36.840 where: short stacking energy: -30.312 Base-Backbone interact. energy: 0.400 local terms energy: -80.064786 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -11.091 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -4.385 Dist. restrs. and SS energy: 2.099 (S_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: 391 Temperature: 0.900000 Total energy: -283.455517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.455517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.496400 (E_RNA) where: Base-Base interactions energy: -161.908 where: short stacking energy: -106.067 Base-Backbone interact. energy: -0.113 local terms energy: -121.476173 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.964286 Total energy: -270.573837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.573837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.573837 (E_RNA) where: Base-Base interactions energy: -153.368 where: short stacking energy: -90.682 Base-Backbone interact. energy: -0.177 local terms energy: -117.028260 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -24.444 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: 5 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -251.048253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.048253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.066471 (E_RNA) where: Base-Base interactions energy: -134.224 where: short stacking energy: -84.287 Base-Backbone interact. energy: -0.058 local terms energy: -116.784477 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.092857 Total energy: -185.256906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.256906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.359435 (E_RNA) where: Base-Base interactions energy: -84.383 where: short stacking energy: -65.494 Base-Backbone interact. energy: -0.644 local terms energy: -100.331746 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -13.893 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -181.325748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.325748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.325748 (E_RNA) where: Base-Base interactions energy: -75.479 where: short stacking energy: -50.345 Base-Backbone interact. energy: 0.097 local terms energy: -105.943344 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -10.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -162.721114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.721114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.911707 (E_RNA) where: Base-Base interactions energy: -68.235 where: short stacking energy: -40.806 Base-Backbone interact. energy: -0.280 local terms energy: -94.396332 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -5.989 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -132.520954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.520954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.743365 (E_RNA) where: Base-Base interactions energy: -65.338 where: short stacking energy: -43.892 Base-Backbone interact. energy: -0.471 local terms energy: -71.934092 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -0.931 Dist. restrs. and SS energy: 5.222 (S_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: 1.350000 Total energy: -135.765431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.765431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.341994 (E_RNA) where: Base-Base interactions energy: -51.358 where: short stacking energy: -43.503 Base-Backbone interact. energy: 0.449 local terms energy: -89.433332 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -10.440 Dist. restrs. and SS energy: 4.577 (S_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: 392 Temperature: 0.900000 Total energy: -278.776147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.776147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.813241 (E_RNA) where: Base-Base interactions energy: -151.580 where: short stacking energy: -94.977 Base-Backbone interact. energy: -0.161 local terms energy: -127.072739 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.964286 Total energy: -243.994135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.994135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.994135 (E_RNA) where: Base-Base interactions energy: -137.453 where: short stacking energy: -83.012 Base-Backbone interact. energy: -0.311 local terms energy: -106.230100 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -241.764563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.764563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.793527 (E_RNA) where: Base-Base interactions energy: -127.873 where: short stacking energy: -80.918 Base-Backbone interact. energy: -0.258 local terms energy: -113.662542 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -15.374 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -198.442896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.442896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.468438 (E_RNA) where: Base-Base interactions energy: -102.656 where: short stacking energy: -75.690 Base-Backbone interact. energy: 1.774 local terms energy: -97.586671 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -9.276 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -156.150928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.150928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.322089 (E_RNA) where: Base-Base interactions energy: -68.506 where: short stacking energy: -45.219 Base-Backbone interact. energy: 0.675 local terms energy: -88.490295 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -7.149 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -167.553247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.553247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.887642 (E_RNA) where: Base-Base interactions energy: -81.190 where: short stacking energy: -52.075 Base-Backbone interact. energy: -0.431 local terms energy: -86.265982 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -8.281 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -128.046312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.046312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.259637 (E_RNA) where: Base-Base interactions energy: -51.663 where: short stacking energy: -25.644 Base-Backbone interact. energy: -0.301 local terms energy: -76.295950 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -1.233 Dist. restrs. and SS energy: 0.213 (S_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: 1.350000 Total energy: -132.896782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.896782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.966094 (E_RNA) where: Base-Base interactions energy: -54.285 where: short stacking energy: -42.698 Base-Backbone interact. energy: -0.220 local terms energy: -80.460855 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -2.020 tors. eta vs tors. theta energy: -11.587 Dist. restrs. and SS energy: 2.069 (S_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: 393 Temperature: 0.900000 Total energy: -306.242667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.242667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.252749 (E_RNA) where: Base-Base interactions energy: -173.122 where: short stacking energy: -122.065 Base-Backbone interact. energy: -0.067 local terms energy: -133.063855 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.964286 Total energy: -250.200931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.200931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.489857 (E_RNA) where: Base-Base interactions energy: -145.794 where: short stacking energy: -88.028 Base-Backbone interact. energy: -1.054 local terms energy: -103.642007 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -17.762 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -212.760216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.760216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.760216 (E_RNA) where: Base-Base interactions energy: -111.312 where: short stacking energy: -68.898 Base-Backbone interact. energy: -0.334 local terms energy: -101.114505 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -194.190057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.190057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.190057 (E_RNA) where: Base-Base interactions energy: -101.418 where: short stacking energy: -70.843 Base-Backbone interact. energy: -0.606 local terms energy: -92.165519 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -16.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -182.963138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.963138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.168406 (E_RNA) where: Base-Base interactions energy: -88.984 where: short stacking energy: -60.344 Base-Backbone interact. energy: 0.104 local terms energy: -94.288546 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -4.156 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -153.178060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.178060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.178060 (E_RNA) where: Base-Base interactions energy: -68.818 where: short stacking energy: -35.894 Base-Backbone interact. energy: 1.130 local terms energy: -85.490462 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: 4.086 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: 8 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -143.818709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.818709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.018563 (E_RNA) where: Base-Base interactions energy: -58.617 where: short stacking energy: -34.369 Base-Backbone interact. energy: -0.383 local terms energy: -85.018218 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: 1.280 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -98.323070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.323070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.672039 (E_RNA) where: Base-Base interactions energy: -37.163 where: short stacking energy: -28.821 Base-Backbone interact. energy: -1.008 local terms energy: -60.500270 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: 8.070 Dist. restrs. and SS energy: 0.349 (S_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: 394 Temperature: 0.900000 Total energy: -318.194845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.194845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.194845 (E_RNA) where: Base-Base interactions energy: -173.947 where: short stacking energy: -118.502 Base-Backbone interact. energy: -0.088 local terms energy: -144.159037 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -266.379603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.379603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.453308 (E_RNA) where: Base-Base interactions energy: -146.459 where: short stacking energy: -92.436 Base-Backbone interact. energy: -0.250 local terms energy: -119.743458 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -15.127 Dist. restrs. and SS energy: 0.074 (S_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: 394 Temperature: 1.028571 Total energy: -218.793794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.793794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.872105 (E_RNA) where: Base-Base interactions energy: -112.238 where: short stacking energy: -65.299 Base-Backbone interact. energy: -1.309 local terms energy: -105.324866 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -15.269 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -175.988347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.988347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.025093 (E_RNA) where: Base-Base interactions energy: -84.064 where: short stacking energy: -62.127 Base-Backbone interact. energy: -0.361 local terms energy: -91.600472 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -7.948 Dist. restrs. and SS energy: 0.037 (S_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: 394 Temperature: 1.157143 Total energy: -157.269751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.269751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.280588 (E_RNA) where: Base-Base interactions energy: -72.784 where: short stacking energy: -38.807 Base-Backbone interact. energy: 0.916 local terms energy: -85.412162 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -3.239 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -155.935004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.935004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.578537 (E_RNA) where: Base-Base interactions energy: -78.441 where: short stacking energy: -43.816 Base-Backbone interact. energy: -0.822 local terms energy: -78.315283 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -4.701 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -157.558257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.558257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.635934 (E_RNA) where: Base-Base interactions energy: -84.217 where: short stacking energy: -45.036 Base-Backbone interact. energy: 3.662 local terms energy: -77.081609 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -11.710 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -9.766 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -113.637488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.637488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.375417 (E_RNA) where: Base-Base interactions energy: -45.433 where: short stacking energy: -31.133 Base-Backbone interact. energy: -0.295 local terms energy: -70.647514 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: 7.582 Dist. restrs. and SS energy: 2.738 (S_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: 395 Temperature: 0.900000 Total energy: -303.983714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.983714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.983714 (E_RNA) where: Base-Base interactions energy: -171.418 where: short stacking energy: -112.939 Base-Backbone interact. energy: -0.048 local terms energy: -132.517447 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -261.301095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.301095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.319528 (E_RNA) where: Base-Base interactions energy: -143.134 where: short stacking energy: -84.306 Base-Backbone interact. energy: 0.097 local terms energy: -118.282805 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 0.018 (S_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: 395 Temperature: 1.028571 Total energy: -234.015757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.015757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.039106 (E_RNA) where: Base-Base interactions energy: -115.155 where: short stacking energy: -73.491 Base-Backbone interact. energy: -1.654 local terms energy: -117.230599 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -170.156769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.156769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.156769 (E_RNA) where: Base-Base interactions energy: -80.796 where: short stacking energy: -50.404 Base-Backbone interact. energy: 0.939 local terms energy: -90.299419 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -5.065 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -190.716223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.716223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.722188 (E_RNA) where: Base-Base interactions energy: -97.815 where: short stacking energy: -64.620 Base-Backbone interact. energy: -0.209 local terms energy: -92.697990 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -9.100 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -190.800353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.800353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.807014 (E_RNA) where: Base-Base interactions energy: -91.080 where: short stacking energy: -67.612 Base-Backbone interact. energy: -0.210 local terms energy: -99.517298 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -15.990 Dist. restrs. and SS energy: 0.007 (S_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: 395 Temperature: 1.285714 Total energy: -158.961794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.961794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.993638 (E_RNA) where: Base-Base interactions energy: -61.995 where: short stacking energy: -38.811 Base-Backbone interact. energy: -0.553 local terms energy: -96.446384 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: 0.032 (S_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: 395 Temperature: 1.350000 Total energy: -99.489710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.489710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.869001 (E_RNA) where: Base-Base interactions energy: -32.512 where: short stacking energy: -29.885 Base-Backbone interact. energy: 0.589 local terms energy: -74.946240 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: 6.188 Dist. restrs. and SS energy: 7.379 (S_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: 396 Temperature: 0.900000 Total energy: -310.989857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.989857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.989857 (E_RNA) where: Base-Base interactions energy: -175.061 where: short stacking energy: -115.458 Base-Backbone interact. energy: -0.393 local terms energy: -135.535153 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -244.807908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.807908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.807908 (E_RNA) where: Base-Base interactions energy: -131.698 where: short stacking energy: -72.158 Base-Backbone interact. energy: -1.217 local terms energy: -111.893011 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -12.061 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: 5 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -236.510345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.510345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.510345 (E_RNA) where: Base-Base interactions energy: -115.723 where: short stacking energy: -74.512 Base-Backbone interact. energy: -1.015 local terms energy: -119.772288 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -173.055525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.055525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.146016 (E_RNA) where: Base-Base interactions energy: -78.090 where: short stacking energy: -52.312 Base-Backbone interact. energy: -0.165 local terms energy: -94.890427 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: 0.076 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -165.863006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.863006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.082943 (E_RNA) where: Base-Base interactions energy: -81.494 where: short stacking energy: -58.356 Base-Backbone interact. energy: -0.314 local terms energy: -84.275476 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -9.439 Dist. restrs. and SS energy: 0.220 (S_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: 396 Temperature: 1.221429 Total energy: -171.751635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.751635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.751635 (E_RNA) where: Base-Base interactions energy: -75.365 where: short stacking energy: -51.936 Base-Backbone interact. energy: 1.294 local terms energy: -97.679983 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -7.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -159.195737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.195737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.201519 (E_RNA) where: Base-Base interactions energy: -69.204 where: short stacking energy: -44.755 Base-Backbone interact. energy: -0.655 local terms energy: -89.342061 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -4.619 Dist. restrs. and SS energy: 0.006 (S_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: 396 Temperature: 1.350000 Total energy: -101.675400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.675400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.786441 (E_RNA) where: Base-Base interactions energy: -34.745 where: short stacking energy: -31.845 Base-Backbone interact. energy: -1.183 local terms energy: -70.858382 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -1.486 Dist. restrs. and SS energy: 5.111 (S_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: 397 Temperature: 0.900000 Total energy: -301.963254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.963254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.963254 (E_RNA) where: Base-Base interactions energy: -162.707 where: short stacking energy: -105.747 Base-Backbone interact. energy: -0.104 local terms energy: -139.152108 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -32.487 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: 2 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -255.343460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.343460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.373048 (E_RNA) where: Base-Base interactions energy: -143.857 where: short stacking energy: -79.786 Base-Backbone interact. energy: 0.734 local terms energy: -112.249519 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -15.882 Dist. restrs. and SS energy: 0.030 (S_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: 397 Temperature: 1.028571 Total energy: -220.651477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.651477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.684339 (E_RNA) where: Base-Base interactions energy: -112.072 where: short stacking energy: -82.811 Base-Backbone interact. energy: -1.720 local terms energy: -106.892852 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -18.076 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -205.080351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.080351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.080351 (E_RNA) where: Base-Base interactions energy: -99.687 where: short stacking energy: -68.565 Base-Backbone interact. energy: -0.276 local terms energy: -105.116664 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -17.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -186.229329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.229329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.277272 (E_RNA) where: Base-Base interactions energy: -92.503 where: short stacking energy: -46.330 Base-Backbone interact. energy: -0.656 local terms energy: -93.117479 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: 4.650 Dist. restrs. and SS energy: 0.048 (S_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: 397 Temperature: 1.221429 Total energy: -175.738906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.738906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.738906 (E_RNA) where: Base-Base interactions energy: -84.554 where: short stacking energy: -60.540 Base-Backbone interact. energy: -0.267 local terms energy: -90.917068 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -3.600 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: 4 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -136.395584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.395584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.657869 (E_RNA) where: Base-Base interactions energy: -65.422 where: short stacking energy: -47.175 Base-Backbone interact. energy: 0.137 local terms energy: -71.373386 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: 1.904 Dist. restrs. and SS energy: 0.262 (S_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: 397 Temperature: 1.350000 Total energy: -113.155600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.155600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.255037 (E_RNA) where: Base-Base interactions energy: -38.502 where: short stacking energy: -26.295 Base-Backbone interact. energy: -0.569 local terms energy: -77.183521 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: 7.450 Dist. restrs. and SS energy: 3.099 (S_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: 398 Temperature: 0.900000 Total energy: -293.418178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.418178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.429161 (E_RNA) where: Base-Base interactions energy: -167.810 where: short stacking energy: -109.382 Base-Backbone interact. energy: -0.123 local terms energy: -125.496972 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -261.452864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.452864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.549138 (E_RNA) where: Base-Base interactions energy: -157.430 where: short stacking energy: -92.649 Base-Backbone interact. energy: -0.625 local terms energy: -103.494922 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -16.452 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -224.638495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.638495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.648593 (E_RNA) where: Base-Base interactions energy: -111.242 where: short stacking energy: -75.558 Base-Backbone interact. energy: -0.208 local terms energy: -113.198865 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -14.724 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -192.438794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.438794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.808891 (E_RNA) where: Base-Base interactions energy: -92.161 where: short stacking energy: -67.978 Base-Backbone interact. energy: 0.564 local terms energy: -101.212089 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -11.907 Dist. restrs. and SS energy: 0.370 (S_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: 398 Temperature: 1.157143 Total energy: -168.250831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.250831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.536710 (E_RNA) where: Base-Base interactions energy: -80.273 where: short stacking energy: -56.109 Base-Backbone interact. energy: -0.453 local terms energy: -87.810838 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -5.851 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -155.999128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.999128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.021930 (E_RNA) where: Base-Base interactions energy: -83.712 where: short stacking energy: -46.888 Base-Backbone interact. energy: -0.956 local terms energy: -71.353855 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: 3.596 Dist. restrs. and SS energy: 0.023 (S_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: 398 Temperature: 1.285714 Total energy: -118.789297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.789297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.845863 (E_RNA) where: Base-Base interactions energy: -48.421 where: short stacking energy: -25.402 Base-Backbone interact. energy: -0.483 local terms energy: -69.941968 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: 5.023 Dist. restrs. and SS energy: 0.057 (S_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: 398 Temperature: 1.350000 Total energy: -101.367673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.367673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.098084 (E_RNA) where: Base-Base interactions energy: -34.326 where: short stacking energy: -19.974 Base-Backbone interact. energy: -0.472 local terms energy: -67.300395 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: 12.305 Dist. restrs. and SS energy: 0.730 (S_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: 399 Temperature: 0.900000 Total energy: -308.033052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.033052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.053996 (E_RNA) where: Base-Base interactions energy: -181.068 where: short stacking energy: -119.371 Base-Backbone interact. energy: -0.086 local terms energy: -126.900423 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 0.021 (S_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: 399 Temperature: 0.964286 Total energy: -278.482849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.482849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.519869 (E_RNA) where: Base-Base interactions energy: -169.483 where: short stacking energy: -110.488 Base-Backbone interact. energy: 2.146 local terms energy: -111.182841 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -207.734606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.734606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.734606 (E_RNA) where: Base-Base interactions energy: -94.865 where: short stacking energy: -73.013 Base-Backbone interact. energy: 2.060 local terms energy: -114.929101 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -215.528611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.528611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.934506 (E_RNA) where: Base-Base interactions energy: -103.106 where: short stacking energy: -75.343 Base-Backbone interact. energy: -0.796 local terms energy: -112.032602 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -16.320 Dist. restrs. and SS energy: 0.406 (S_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: 399 Temperature: 1.157143 Total energy: -173.243804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.243804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.367404 (E_RNA) where: Base-Base interactions energy: -72.279 where: short stacking energy: -51.543 Base-Backbone interact. energy: -0.331 local terms energy: -100.756704 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -15.352 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -141.985625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.985625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.330166 (E_RNA) where: Base-Base interactions energy: -57.362 where: short stacking energy: -35.647 Base-Backbone interact. energy: 0.108 local terms energy: -85.076174 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: 2.916 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -136.875159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.875159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.040458 (E_RNA) where: Base-Base interactions energy: -81.896 where: short stacking energy: -35.651 Base-Backbone interact. energy: -0.102 local terms energy: -55.043144 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: 2.890 Dist. restrs. and SS energy: 0.165 (S_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: 1.350000 Total energy: -100.612567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.612567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.926703 (E_RNA) where: Base-Base interactions energy: -43.899 where: short stacking energy: -41.349 Base-Backbone interact. energy: 0.506 local terms energy: -63.533491 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: 5.191 Dist. restrs. and SS energy: 6.314 (S_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: 400 Temperature: 0.900000 Total energy: -312.396457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.396457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.477023 (E_RNA) where: Base-Base interactions energy: -177.058 where: short stacking energy: -115.805 Base-Backbone interact. energy: -0.113 local terms energy: -135.306306 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.081 (S_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: 400 Temperature: 0.964286 Total energy: -279.979374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.979374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.979374 (E_RNA) where: Base-Base interactions energy: -161.968 where: short stacking energy: -105.289 Base-Backbone interact. energy: -0.176 local terms energy: -117.834847 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -13.336 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: 5 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -228.525287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.525287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.552085 (E_RNA) where: Base-Base interactions energy: -112.274 where: short stacking energy: -72.546 Base-Backbone interact. energy: -0.930 local terms energy: -115.347930 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -203.720055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.720055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.720055 (E_RNA) where: Base-Base interactions energy: -106.675 where: short stacking energy: -67.851 Base-Backbone interact. energy: 1.838 local terms energy: -98.883195 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -10.463 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: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -164.915015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.915015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.952922 (E_RNA) where: Base-Base interactions energy: -68.935 where: short stacking energy: -42.402 Base-Backbone interact. energy: -0.303 local terms energy: -95.715054 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -3.093 Dist. restrs. and SS energy: 0.038 (S_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: 400 Temperature: 1.221429 Total energy: -159.906964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.906964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.032097 (E_RNA) where: Base-Base interactions energy: -62.161 where: short stacking energy: -46.403 Base-Backbone interact. energy: 0.707 local terms energy: -98.578157 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -131.842289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.842289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.863968 (E_RNA) where: Base-Base interactions energy: -57.148 where: short stacking energy: -28.554 Base-Backbone interact. energy: -0.454 local terms energy: -74.262130 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -4.164 tors. eta vs tors. theta energy: 3.065 Dist. restrs. and SS energy: 0.022 (S_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: 1.350000 Total energy: -105.474356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.474356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.863883 (E_RNA) where: Base-Base interactions energy: -35.451 where: short stacking energy: -30.689 Base-Backbone interact. energy: 1.199 local terms energy: -72.612529 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: 6.874 Dist. restrs. and SS energy: 1.390 (S_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: 401 Temperature: 0.900000 Total energy: -320.969060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.969060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.016423 (E_RNA) where: Base-Base interactions energy: -177.005 where: short stacking energy: -118.450 Base-Backbone interact. energy: -0.063 local terms energy: -143.948703 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.047 (S_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: 401 Temperature: 0.964286 Total energy: -256.989774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.989774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.062734 (E_RNA) where: Base-Base interactions energy: -138.858 where: short stacking energy: -81.443 Base-Backbone interact. energy: -0.595 local terms energy: -117.610273 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -237.559977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.559977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.560226 (E_RNA) where: Base-Base interactions energy: -126.822 where: short stacking energy: -68.603 Base-Backbone interact. energy: 0.403 local terms energy: -111.140760 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -188.623098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.623098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.963784 (E_RNA) where: Base-Base interactions energy: -84.451 where: short stacking energy: -57.208 Base-Backbone interact. energy: -0.439 local terms energy: -104.074028 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -5.615 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -171.259893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.259893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.308851 (E_RNA) where: Base-Base interactions energy: -79.706 where: short stacking energy: -52.462 Base-Backbone interact. energy: -0.503 local terms energy: -91.100245 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 0.049 (S_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: 401 Temperature: 1.221429 Total energy: -149.195161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.195161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.373775 (E_RNA) where: Base-Base interactions energy: -58.543 where: short stacking energy: -38.220 Base-Backbone interact. energy: -0.338 local terms energy: -90.492968 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -0.144 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -128.922990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.922990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.976946 (E_RNA) where: Base-Base interactions energy: -56.777 where: short stacking energy: -32.605 Base-Backbone interact. energy: -2.079 local terms energy: -70.120881 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: 6.326 Dist. restrs. and SS energy: 0.054 (S_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: 1.350000 Total energy: -95.775753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.775753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.464021 (E_RNA) where: Base-Base interactions energy: -30.641 where: short stacking energy: -27.956 Base-Backbone interact. energy: -0.665 local terms energy: -68.157976 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -6.966 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: 9.719 Dist. restrs. and SS energy: 3.688 (S_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: 402 Temperature: 0.900000 Total energy: -306.419584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.419584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.527258 (E_RNA) where: Base-Base interactions energy: -177.159 where: short stacking energy: -114.884 Base-Backbone interact. energy: 0.304 local terms energy: -129.672290 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -30.770 Dist. restrs. and SS energy: 0.108 (S_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: 402 Temperature: 0.964286 Total energy: -275.822080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.822080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.860868 (E_RNA) where: Base-Base interactions energy: -159.611 where: short stacking energy: -109.095 Base-Backbone interact. energy: 1.329 local terms energy: -117.579044 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -24.669 Dist. restrs. and SS energy: 0.039 (S_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: 402 Temperature: 1.028571 Total energy: -237.521606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.521606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.533147 (E_RNA) where: Base-Base interactions energy: -128.452 where: short stacking energy: -82.141 Base-Backbone interact. energy: -0.172 local terms energy: -108.909334 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -16.910 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -190.775647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.775647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.839997 (E_RNA) where: Base-Base interactions energy: -97.987 where: short stacking energy: -73.787 Base-Backbone interact. energy: -0.448 local terms energy: -92.405904 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 0.064 (S_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: 402 Temperature: 1.157143 Total energy: -168.168370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.168370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.168370 (E_RNA) where: Base-Base interactions energy: -79.455 where: short stacking energy: -47.739 Base-Backbone interact. energy: 0.153 local terms energy: -88.865986 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -4.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.221429 Total energy: -153.560682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.560682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.560682 (E_RNA) where: Base-Base interactions energy: -67.709 where: short stacking energy: -42.381 Base-Backbone interact. energy: -0.205 local terms energy: -85.646288 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -11.598 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: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -140.274541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.274541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.294477 (E_RNA) where: Base-Base interactions energy: -59.500 where: short stacking energy: -35.417 Base-Backbone interact. energy: -0.560 local terms energy: -80.234181 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -2.665 Dist. restrs. and SS energy: 0.020 (S_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: 1.350000 Total energy: -139.223365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.223365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.548265 (E_RNA) where: Base-Base interactions energy: -61.937 where: short stacking energy: -46.850 Base-Backbone interact. energy: -0.348 local terms energy: -84.263003 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -0.408 Dist. restrs. and SS energy: 7.325 (S_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: 403 Temperature: 0.900000 Total energy: -299.981166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.981166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.988235 (E_RNA) where: Base-Base interactions energy: -162.549 where: short stacking energy: -96.106 Base-Backbone interact. energy: -0.145 local terms energy: -137.294860 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -28.401 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -287.800479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.800479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.800479 (E_RNA) where: Base-Base interactions energy: -157.284 where: short stacking energy: -105.664 Base-Backbone interact. energy: 0.709 local terms energy: -131.225924 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -26.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -256.535101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.535101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.603224 (E_RNA) where: Base-Base interactions energy: -135.925 where: short stacking energy: -89.507 Base-Backbone interact. energy: -0.599 local terms energy: -120.078545 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -184.557970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.557970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.563666 (E_RNA) where: Base-Base interactions energy: -84.123 where: short stacking energy: -62.508 Base-Backbone interact. energy: 1.035 local terms energy: -101.475543 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -14.453 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -177.054048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.054048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.090062 (E_RNA) where: Base-Base interactions energy: -81.645 where: short stacking energy: -58.682 Base-Backbone interact. energy: 0.583 local terms energy: -96.028023 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -7.881 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -168.276084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.276084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.301425 (E_RNA) where: Base-Base interactions energy: -77.946 where: short stacking energy: -49.458 Base-Backbone interact. energy: -0.735 local terms energy: -89.620407 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -147.305956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.305956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.305956 (E_RNA) where: Base-Base interactions energy: -62.880 where: short stacking energy: -35.931 Base-Backbone interact. energy: -0.216 local terms energy: -84.210306 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -130.252363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.252363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.703346 (E_RNA) where: Base-Base interactions energy: -57.376 where: short stacking energy: -39.802 Base-Backbone interact. energy: 0.458 local terms energy: -78.784662 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -3.466 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -280.370363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.370363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.379707 (E_RNA) where: Base-Base interactions energy: -149.882 where: short stacking energy: -95.182 Base-Backbone interact. energy: -0.365 local terms energy: -130.132599 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 0.009 (S_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: 404 Temperature: 0.964286 Total energy: -295.921572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.921572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.998101 (E_RNA) where: Base-Base interactions energy: -165.610 where: short stacking energy: -108.199 Base-Backbone interact. energy: 1.718 local terms energy: -132.106484 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -253.655071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.655071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.708205 (E_RNA) where: Base-Base interactions energy: -149.415 where: short stacking energy: -86.282 Base-Backbone interact. energy: -0.123 local terms energy: -104.170363 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -15.350 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -201.853617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.853617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.853617 (E_RNA) where: Base-Base interactions energy: -94.276 where: short stacking energy: -66.991 Base-Backbone interact. energy: -0.271 local terms energy: -107.306509 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -176.948410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.948410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.115106 (E_RNA) where: Base-Base interactions energy: -79.897 where: short stacking energy: -52.395 Base-Backbone interact. energy: -0.697 local terms energy: -96.520787 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -7.873 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -172.408116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.408116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.408116 (E_RNA) where: Base-Base interactions energy: -85.114 where: short stacking energy: -61.565 Base-Backbone interact. energy: -0.372 local terms energy: -86.922403 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -10.470 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: 8 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -148.909742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.909742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.039773 (E_RNA) where: Base-Base interactions energy: -63.694 where: short stacking energy: -37.095 Base-Backbone interact. energy: -0.392 local terms energy: -84.953367 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: 1.544 Dist. restrs. and SS energy: 0.130 (S_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: 404 Temperature: 1.350000 Total energy: -111.272530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.272530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.469563 (E_RNA) where: Base-Base interactions energy: -41.324 where: short stacking energy: -40.522 Base-Backbone interact. energy: -0.323 local terms energy: -75.822385 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: 3.311 Dist. restrs. and SS energy: 6.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -287.469990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.469990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.469990 (E_RNA) where: Base-Base interactions energy: -161.135 where: short stacking energy: -98.433 Base-Backbone interact. energy: -0.283 local terms energy: -126.052338 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.964286 Total energy: -299.956478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.956478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.956478 (E_RNA) where: Base-Base interactions energy: -171.807 where: short stacking energy: -107.852 Base-Backbone interact. energy: -0.130 local terms energy: -128.019996 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -247.001492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.001492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.005412 (E_RNA) where: Base-Base interactions energy: -134.173 where: short stacking energy: -75.809 Base-Backbone interact. energy: -0.576 local terms energy: -112.255873 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -182.789981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.789981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.875602 (E_RNA) where: Base-Base interactions energy: -87.411 where: short stacking energy: -62.616 Base-Backbone interact. energy: -0.126 local terms energy: -95.338427 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -10.498 Dist. restrs. and SS energy: 0.086 (S_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: 405 Temperature: 1.157143 Total energy: -172.656214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.656214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.697775 (E_RNA) where: Base-Base interactions energy: -81.196 where: short stacking energy: -56.730 Base-Backbone interact. energy: -0.347 local terms energy: -91.154938 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -167.498698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.498698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.696863 (E_RNA) where: Base-Base interactions energy: -70.543 where: short stacking energy: -44.728 Base-Backbone interact. energy: 0.211 local terms energy: -97.364606 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -15.488 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -159.230249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.230249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.230249 (E_RNA) where: Base-Base interactions energy: -80.012 where: short stacking energy: -54.209 Base-Backbone interact. energy: 0.634 local terms energy: -79.852427 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -2.636 tors. eta vs tors. theta energy: -6.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -120.043822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.043822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.986354 (E_RNA) where: Base-Base interactions energy: -63.255 where: short stacking energy: -31.150 Base-Backbone interact. energy: -0.592 local terms energy: -57.139449 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: 8.891 Dist. restrs. and SS energy: 0.943 (S_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: 406 Temperature: 0.900000 Total energy: -287.005725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.005725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.005725 (E_RNA) where: Base-Base interactions energy: -165.296 where: short stacking energy: -101.239 Base-Backbone interact. energy: -0.517 local terms energy: -121.192479 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.964286 Total energy: -294.228849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.228849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.461454 (E_RNA) where: Base-Base interactions energy: -164.023 where: short stacking energy: -109.917 Base-Backbone interact. energy: 0.252 local terms energy: -130.690109 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -251.090096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.090096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.091246 (E_RNA) where: Base-Base interactions energy: -152.544 where: short stacking energy: -79.533 Base-Backbone interact. energy: 0.349 local terms energy: -98.895843 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -12.451 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -208.090391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.090391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.090391 (E_RNA) where: Base-Base interactions energy: -108.034 where: short stacking energy: -83.945 Base-Backbone interact. energy: 0.018 local terms energy: -100.074609 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -164.451000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.451000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.537504 (E_RNA) where: Base-Base interactions energy: -77.933 where: short stacking energy: -53.303 Base-Backbone interact. energy: 0.856 local terms energy: -87.460035 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -6.201 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -158.194361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.194361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.245078 (E_RNA) where: Base-Base interactions energy: -80.073 where: short stacking energy: -54.692 Base-Backbone interact. energy: -0.434 local terms energy: -77.738347 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -3.154 tors. eta vs tors. theta energy: -8.214 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -138.628161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.628161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.639625 (E_RNA) where: Base-Base interactions energy: -68.325 where: short stacking energy: -44.908 Base-Backbone interact. energy: 1.326 local terms energy: -71.640395 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: 3.710 Dist. restrs. and SS energy: 0.011 (S_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: 406 Temperature: 1.350000 Total energy: -140.349018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.349018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.253216 (E_RNA) where: Base-Base interactions energy: -63.694 where: short stacking energy: -46.947 Base-Backbone interact. energy: -1.057 local terms energy: -76.502204 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -4.597 Dist. restrs. and SS energy: 0.904 (S_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: 407 Temperature: 0.900000 Total energy: -278.704892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.704892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.723647 (E_RNA) where: Base-Base interactions energy: -155.776 where: short stacking energy: -91.696 Base-Backbone interact. energy: -0.784 local terms energy: -122.163855 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.019 (S_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: 407 Temperature: 0.964286 Total energy: -292.843722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.843722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.870877 (E_RNA) where: Base-Base interactions energy: -169.251 where: short stacking energy: -107.136 Base-Backbone interact. energy: 1.484 local terms energy: -125.104163 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.027 (S_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: 407 Temperature: 1.028571 Total energy: -259.104192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.104192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.117206 (E_RNA) where: Base-Base interactions energy: -149.537 where: short stacking energy: -84.325 Base-Backbone interact. energy: -0.396 local terms energy: -109.184856 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -15.682 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -207.484659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.484659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.543784 (E_RNA) where: Base-Base interactions energy: -100.695 where: short stacking energy: -74.428 Base-Backbone interact. energy: -0.224 local terms energy: -106.624160 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -13.238 Dist. restrs. and SS energy: 0.059 (S_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: 407 Temperature: 1.157143 Total energy: -178.160538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.160538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.331994 (E_RNA) where: Base-Base interactions energy: -82.345 where: short stacking energy: -64.611 Base-Backbone interact. energy: -0.287 local terms energy: -95.699613 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -15.346 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -175.470369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.470369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.474339 (E_RNA) where: Base-Base interactions energy: -72.106 where: short stacking energy: -45.092 Base-Backbone interact. energy: -0.714 local terms energy: -102.654588 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -11.869 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -171.436292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.436292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.436292 (E_RNA) where: Base-Base interactions energy: -81.295 where: short stacking energy: -50.590 Base-Backbone interact. energy: -0.161 local terms energy: -89.979428 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -5.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -125.447102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.447102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.164247 (E_RNA) where: Base-Base interactions energy: -46.910 where: short stacking energy: -33.575 Base-Backbone interact. energy: -1.003 local terms energy: -80.251023 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 2.717 (S_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: 408 Temperature: 0.900000 Total energy: -286.841343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.841343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.841343 (E_RNA) where: Base-Base interactions energy: -165.198 where: short stacking energy: -104.070 Base-Backbone interact. energy: -0.039 local terms energy: -121.603578 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -251.485307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.485307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.485307 (E_RNA) where: Base-Base interactions energy: -143.583 where: short stacking energy: -85.365 Base-Backbone interact. energy: -0.244 local terms energy: -107.658387 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -21.138 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: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -258.167865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.167865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.167865 (E_RNA) where: Base-Base interactions energy: -148.956 where: short stacking energy: -86.815 Base-Backbone interact. energy: -0.521 local terms energy: -108.690589 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -13.648 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -191.928302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.928302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.983723 (E_RNA) where: Base-Base interactions energy: -90.419 where: short stacking energy: -65.386 Base-Backbone interact. energy: 0.295 local terms energy: -101.859922 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -13.275 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -174.401351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.401351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.401766 (E_RNA) where: Base-Base interactions energy: -77.872 where: short stacking energy: -56.880 Base-Backbone interact. energy: -0.840 local terms energy: -95.689379 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -5.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -186.255294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.255294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.255294 (E_RNA) where: Base-Base interactions energy: -87.116 where: short stacking energy: -61.067 Base-Backbone interact. energy: -0.187 local terms energy: -98.951787 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -18.574 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: 4 ===================================== Write number: 408 Temperature: 1.285714 Total energy: -159.157074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.157074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.212371 (E_RNA) where: Base-Base interactions energy: -77.599 where: short stacking energy: -52.253 Base-Backbone interact. energy: 0.911 local terms energy: -82.524550 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -2.870 Dist. restrs. and SS energy: 0.055 (S_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: 408 Temperature: 1.350000 Total energy: -123.211843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.211843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.610722 (E_RNA) where: Base-Base interactions energy: -48.333 where: short stacking energy: -43.107 Base-Backbone interact. energy: -0.117 local terms energy: -79.160752 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -1.216 Dist. restrs. and SS energy: 4.399 (S_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: 409 Temperature: 0.900000 Total energy: -299.336058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.336058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.336058 (E_RNA) where: Base-Base interactions energy: -170.986 where: short stacking energy: -100.971 Base-Backbone interact. energy: -0.294 local terms energy: -128.055664 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.964286 Total energy: -244.636928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.636928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.870612 (E_RNA) where: Base-Base interactions energy: -137.193 where: short stacking energy: -82.073 Base-Backbone interact. energy: 0.009 local terms energy: -107.687358 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 0.234 (S_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: 409 Temperature: 1.028571 Total energy: -259.513668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.513668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.513668 (E_RNA) where: Base-Base interactions energy: -146.030 where: short stacking energy: -76.329 Base-Backbone interact. energy: -0.401 local terms energy: -113.082984 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -13.895 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: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -192.267192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.267192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.291350 (E_RNA) where: Base-Base interactions energy: -93.930 where: short stacking energy: -68.851 Base-Backbone interact. energy: 0.184 local terms energy: -98.546204 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -16.030 Dist. restrs. and SS energy: 0.024 (S_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: 409 Temperature: 1.157143 Total energy: -177.200339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.200339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.200339 (E_RNA) where: Base-Base interactions energy: -81.947 where: short stacking energy: -55.915 Base-Backbone interact. energy: -0.153 local terms energy: -95.100843 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -5.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -181.456022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.456022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.456022 (E_RNA) where: Base-Base interactions energy: -80.461 where: short stacking energy: -48.539 Base-Backbone interact. energy: -0.134 local terms energy: -100.861250 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -7.345 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: 4 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -131.550592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.550592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.621210 (E_RNA) where: Base-Base interactions energy: -71.789 where: short stacking energy: -41.449 Base-Backbone interact. energy: -0.007 local terms energy: -59.825136 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -8.261 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: 0.032 Dist. restrs. and SS energy: 0.071 (S_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: 409 Temperature: 1.350000 Total energy: -104.375325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.375325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.398014 (E_RNA) where: Base-Base interactions energy: -32.320 where: short stacking energy: -19.438 Base-Backbone interact. energy: -0.180 local terms energy: -71.897980 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: 3.378 Dist. restrs. and SS energy: 0.023 (S_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: 410 Temperature: 0.900000 Total energy: -279.822169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.822169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.845686 (E_RNA) where: Base-Base interactions energy: -161.857 where: short stacking energy: -92.428 Base-Backbone interact. energy: -0.171 local terms energy: -117.817431 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 0.024 (S_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: 410 Temperature: 0.964286 Total energy: -267.401861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.401861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.426863 (E_RNA) where: Base-Base interactions energy: -147.038 where: short stacking energy: -92.799 Base-Backbone interact. energy: 0.403 local terms energy: -120.792281 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -16.777 Dist. restrs. and SS energy: 0.025 (S_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: 410 Temperature: 1.028571 Total energy: -266.270614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.270614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.279646 (E_RNA) where: Base-Base interactions energy: -172.106 where: short stacking energy: -91.336 Base-Backbone interact. energy: 0.628 local terms energy: -94.801828 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -185.949837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.949837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.949837 (E_RNA) where: Base-Base interactions energy: -86.789 where: short stacking energy: -64.004 Base-Backbone interact. energy: -0.527 local terms energy: -98.633686 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -11.441 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.157143 Total energy: -172.362367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.362367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.362367 (E_RNA) where: Base-Base interactions energy: -71.761 where: short stacking energy: -43.963 Base-Backbone interact. energy: -0.405 local terms energy: -100.196823 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -3.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -172.294087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.294087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.320840 (E_RNA) where: Base-Base interactions energy: -80.315 where: short stacking energy: -53.165 Base-Backbone interact. energy: 1.231 local terms energy: -93.236114 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -7.534 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -152.576684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.576684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.618027 (E_RNA) where: Base-Base interactions energy: -62.721 where: short stacking energy: -27.265 Base-Backbone interact. energy: 0.498 local terms energy: -90.395473 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: 2.446 Dist. restrs. and SS energy: 0.041 (S_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: 410 Temperature: 1.350000 Total energy: -113.731243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.731243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.953269 (E_RNA) where: Base-Base interactions energy: -26.011 where: short stacking energy: -18.164 Base-Backbone interact. energy: -1.115 local terms energy: -88.827260 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: 8.101 Dist. restrs. and SS energy: 2.222 (S_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: 411 Temperature: 0.900000 Total energy: -305.726394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.726394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.742651 (E_RNA) where: Base-Base interactions energy: -176.707 where: short stacking energy: -109.032 Base-Backbone interact. energy: -0.036 local terms energy: -129.000041 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 0.016 (S_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: 411 Temperature: 0.964286 Total energy: -283.659116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.659116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.683505 (E_RNA) where: Base-Base interactions energy: -174.415 where: short stacking energy: -87.003 Base-Backbone interact. energy: -1.656 local terms energy: -107.612631 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -17.090 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -260.654840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.654840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.688781 (E_RNA) where: Base-Base interactions energy: -145.508 where: short stacking energy: -90.500 Base-Backbone interact. energy: -0.299 local terms energy: -114.881306 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -18.923 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -197.282067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.282067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.384622 (E_RNA) where: Base-Base interactions energy: -93.339 where: short stacking energy: -66.927 Base-Backbone interact. energy: -0.131 local terms energy: -103.914608 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -10.174 Dist. restrs. and SS energy: 0.103 (S_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: 411 Temperature: 1.157143 Total energy: -161.810339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.810339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.125693 (E_RNA) where: Base-Base interactions energy: -72.202 where: short stacking energy: -51.341 Base-Backbone interact. energy: 0.364 local terms energy: -90.287222 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -9.382 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.221429 Total energy: -159.125633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.125633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.238534 (E_RNA) where: Base-Base interactions energy: -78.317 where: short stacking energy: -35.569 Base-Backbone interact. energy: -0.460 local terms energy: -80.461005 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: 5.422 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.285714 Total energy: -152.256900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.256900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.346092 (E_RNA) where: Base-Base interactions energy: -68.522 where: short stacking energy: -34.950 Base-Backbone interact. energy: -0.822 local terms energy: -83.002345 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: 0.291 Dist. restrs. and SS energy: 0.089 (S_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: 1.350000 Total energy: -151.567769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.567769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.262114 (E_RNA) where: Base-Base interactions energy: -82.665 where: short stacking energy: -56.519 Base-Backbone interact. energy: 1.960 local terms energy: -71.556975 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -7.495 Dist. restrs. and SS energy: 0.694 (S_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: 412 Temperature: 0.900000 Total energy: -310.261581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.261581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.261581 (E_RNA) where: Base-Base interactions energy: -177.574 where: short stacking energy: -112.834 Base-Backbone interact. energy: -0.210 local terms energy: -132.477538 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -291.568040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.568040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.568040 (E_RNA) where: Base-Base interactions energy: -183.767 where: short stacking energy: -79.521 Base-Backbone interact. energy: 0.122 local terms energy: -107.923025 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -14.966 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: 2 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -276.865484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.865484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.011178 (E_RNA) where: Base-Base interactions energy: -153.790 where: short stacking energy: -97.990 Base-Backbone interact. energy: -0.268 local terms energy: -122.953488 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -190.374556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.374556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.574538 (E_RNA) where: Base-Base interactions energy: -90.876 where: short stacking energy: -62.899 Base-Backbone interact. energy: 0.789 local terms energy: -100.488177 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -12.648 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -189.490949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.490949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.494127 (E_RNA) where: Base-Base interactions energy: -90.837 where: short stacking energy: -62.994 Base-Backbone interact. energy: -0.130 local terms energy: -98.527476 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -156.003321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.003321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.346609 (E_RNA) where: Base-Base interactions energy: -60.788 where: short stacking energy: -42.060 Base-Backbone interact. energy: -0.278 local terms energy: -95.280794 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -5.421 Dist. restrs. and SS energy: 0.343 (S_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: 1.285714 Total energy: -151.070332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.070332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.140984 (E_RNA) where: Base-Base interactions energy: -67.832 where: short stacking energy: -39.566 Base-Backbone interact. energy: -0.376 local terms energy: -82.932307 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: 1.468 Dist. restrs. and SS energy: 0.071 (S_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: 412 Temperature: 1.350000 Total energy: -148.026132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.026132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.079339 (E_RNA) where: Base-Base interactions energy: -64.290 where: short stacking energy: -39.105 Base-Backbone interact. energy: 0.788 local terms energy: -84.577652 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -2.272 Dist. restrs. and SS energy: 0.053 (S_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: 413 Temperature: 0.900000 Total energy: -311.231734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.231734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.262412 (E_RNA) where: Base-Base interactions energy: -174.270 where: short stacking energy: -109.609 Base-Backbone interact. energy: 0.521 local terms energy: -137.513197 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -31.428 Dist. restrs. and SS energy: 0.031 (S_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: 413 Temperature: 0.964286 Total energy: -287.651307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.651307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.658990 (E_RNA) where: Base-Base interactions energy: -161.258 where: short stacking energy: -79.486 Base-Backbone interact. energy: -0.622 local terms energy: -125.779179 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -16.590 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -276.843645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.843645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.843645 (E_RNA) where: Base-Base interactions energy: -152.772 where: short stacking energy: -86.222 Base-Backbone interact. energy: -0.346 local terms energy: -123.725138 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -178.797389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.797389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.952369 (E_RNA) where: Base-Base interactions energy: -70.462 where: short stacking energy: -47.488 Base-Backbone interact. energy: 0.347 local terms energy: -108.836872 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -5.326 Dist. restrs. and SS energy: 0.155 (S_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: 413 Temperature: 1.157143 Total energy: -199.238029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.238029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.243926 (E_RNA) where: Base-Base interactions energy: -94.838 where: short stacking energy: -72.637 Base-Backbone interact. energy: -0.810 local terms energy: -103.595220 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 0.006 (S_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: 413 Temperature: 1.221429 Total energy: -181.341448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.341448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.341448 (E_RNA) where: Base-Base interactions energy: -86.111 where: short stacking energy: -47.476 Base-Backbone interact. energy: -0.483 local terms energy: -94.747518 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -1.347 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -141.185408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.185408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.316824 (E_RNA) where: Base-Base interactions energy: -47.925 where: short stacking energy: -24.984 Base-Backbone interact. energy: -0.204 local terms energy: -93.188117 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -3.264 Dist. restrs. and SS energy: 0.131 (S_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: 413 Temperature: 1.350000 Total energy: -95.614310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.614310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.171924 (E_RNA) where: Base-Base interactions energy: -34.752 where: short stacking energy: -30.475 Base-Backbone interact. energy: 0.812 local terms energy: -69.232116 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: 0.614 Dist. restrs. and SS energy: 7.558 (S_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: 414 Temperature: 0.900000 Total energy: -291.843524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.843524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.843524 (E_RNA) where: Base-Base interactions energy: -158.278 where: short stacking energy: -87.014 Base-Backbone interact. energy: -0.079 local terms energy: -133.486720 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -28.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.964286 Total energy: -286.410921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.410921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.502400 (E_RNA) where: Base-Base interactions energy: -168.744 where: short stacking energy: -96.693 Base-Backbone interact. energy: -0.594 local terms energy: -117.164587 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -259.189486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.189486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.195354 (E_RNA) where: Base-Base interactions energy: -145.476 where: short stacking energy: -85.241 Base-Backbone interact. energy: 2.673 local terms energy: -116.392279 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.006 (S_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: 414 Temperature: 1.092857 Total energy: -183.984876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.984876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.002626 (E_RNA) where: Base-Base interactions energy: -95.051 where: short stacking energy: -68.823 Base-Backbone interact. energy: -0.021 local terms energy: -88.930751 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -11.288 Dist. restrs. and SS energy: 0.018 (S_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: 414 Temperature: 1.157143 Total energy: -162.868158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.868158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.921484 (E_RNA) where: Base-Base interactions energy: -69.093 where: short stacking energy: -43.338 Base-Backbone interact. energy: -2.434 local terms energy: -91.394308 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -9.680 Dist. restrs. and SS energy: 0.053 (S_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: 414 Temperature: 1.221429 Total energy: -144.679016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.679016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.743750 (E_RNA) where: Base-Base interactions energy: -60.516 where: short stacking energy: -36.283 Base-Backbone interact. energy: -0.259 local terms energy: -83.968009 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -3.738 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -158.906291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.906291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.996765 (E_RNA) where: Base-Base interactions energy: -77.287 where: short stacking energy: -53.496 Base-Backbone interact. energy: -0.619 local terms energy: -81.090695 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -4.579 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -115.411366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.411366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.252309 (E_RNA) where: Base-Base interactions energy: -35.544 where: short stacking energy: -34.293 Base-Backbone interact. energy: -1.086 local terms energy: -79.622178 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: 5.540 Dist. restrs. and SS energy: 0.841 (S_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: 415 Temperature: 0.900000 Total energy: -301.937116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.937116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.015254 (E_RNA) where: Base-Base interactions energy: -175.127 where: short stacking energy: -110.525 Base-Backbone interact. energy: 0.608 local terms energy: -127.496768 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.078 (S_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: 415 Temperature: 0.964286 Total energy: -298.802776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.802776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.834175 (E_RNA) where: Base-Base interactions energy: -184.849 where: short stacking energy: -92.423 Base-Backbone interact. energy: -0.786 local terms energy: -113.199059 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -256.676088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.676088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.679988 (E_RNA) where: Base-Base interactions energy: -139.005 where: short stacking energy: -75.485 Base-Backbone interact. energy: -0.206 local terms energy: -117.469725 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.004 (S_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: 1.092857 Total energy: -188.787710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.787710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.918076 (E_RNA) where: Base-Base interactions energy: -87.359 where: short stacking energy: -63.439 Base-Backbone interact. energy: 0.081 local terms energy: -101.640161 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -10.270 Dist. restrs. and SS energy: 0.130 (S_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: 1.157143 Total energy: -154.849011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.849011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.858845 (E_RNA) where: Base-Base interactions energy: -54.137 where: short stacking energy: -35.453 Base-Backbone interact. energy: 1.694 local terms energy: -102.415857 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -0.954 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -153.737315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.737315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.737315 (E_RNA) where: Base-Base interactions energy: -75.949 where: short stacking energy: -45.367 Base-Backbone interact. energy: -1.361 local terms energy: -76.426906 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: 4.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -165.059767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.059767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.309826 (E_RNA) where: Base-Base interactions energy: -73.285 where: short stacking energy: -46.923 Base-Backbone interact. energy: -0.719 local terms energy: -91.305237 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -5.999 Dist. restrs. and SS energy: 0.250 (S_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: 415 Temperature: 1.350000 Total energy: -113.626275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.626275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.687864 (E_RNA) where: Base-Base interactions energy: -40.266 where: short stacking energy: -32.267 Base-Backbone interact. energy: -0.895 local terms energy: -73.526857 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: 5.005 Dist. restrs. and SS energy: 1.062 (S_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: 416 Temperature: 0.900000 Total energy: -326.091902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.091902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.101795 (E_RNA) where: Base-Base interactions energy: -185.072 where: short stacking energy: -122.433 Base-Backbone interact. energy: 0.322 local terms energy: -141.351220 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.010 (S_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: 416 Temperature: 0.964286 Total energy: -282.463183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.463183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.464577 (E_RNA) where: Base-Base interactions energy: -172.503 where: short stacking energy: -91.389 Base-Backbone interact. energy: -0.597 local terms energy: -109.364619 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -241.937769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.937769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.937769 (E_RNA) where: Base-Base interactions energy: -130.480 where: short stacking energy: -66.960 Base-Backbone interact. energy: 0.143 local terms energy: -111.600511 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -183.463872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.463872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.463872 (E_RNA) where: Base-Base interactions energy: -88.309 where: short stacking energy: -65.313 Base-Backbone interact. energy: 1.141 local terms energy: -96.296127 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -15.523 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: 8 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -168.854014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.854014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.876339 (E_RNA) where: Base-Base interactions energy: -76.065 where: short stacking energy: -49.684 Base-Backbone interact. energy: -0.629 local terms energy: -92.182804 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -4.953 Dist. restrs. and SS energy: 0.022 (S_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: 416 Temperature: 1.221429 Total energy: -150.761497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.761497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.775306 (E_RNA) where: Base-Base interactions energy: -67.226 where: short stacking energy: -46.257 Base-Backbone interact. energy: -0.341 local terms energy: -83.208852 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -143.539051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.539051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.903126 (E_RNA) where: Base-Base interactions energy: -66.709 where: short stacking energy: -32.447 Base-Backbone interact. energy: 0.018 local terms energy: -77.211638 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: 0.818 Dist. restrs. and SS energy: 0.364 (S_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: 416 Temperature: 1.350000 Total energy: -145.805102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.805102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.829311 (E_RNA) where: Base-Base interactions energy: -62.195 where: short stacking energy: -42.738 Base-Backbone interact. energy: -0.836 local terms energy: -82.798210 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 0.024 (S_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: 417 Temperature: 0.900000 Total energy: -319.089607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.089607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.089607 (E_RNA) where: Base-Base interactions energy: -175.960 where: short stacking energy: -120.551 Base-Backbone interact. energy: -0.422 local terms energy: -142.707887 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -269.822048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.822048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.822048 (E_RNA) where: Base-Base interactions energy: -157.693 where: short stacking energy: -86.134 Base-Backbone interact. energy: -0.257 local terms energy: -111.871743 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -251.427684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.427684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.427684 (E_RNA) where: Base-Base interactions energy: -145.882 where: short stacking energy: -68.568 Base-Backbone interact. energy: -0.808 local terms energy: -104.737926 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -15.676 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -219.133981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.133981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.133981 (E_RNA) where: Base-Base interactions energy: -109.168 where: short stacking energy: -74.901 Base-Backbone interact. energy: 0.305 local terms energy: -110.271472 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -175.411274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.411274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.411274 (E_RNA) where: Base-Base interactions energy: -89.895 where: short stacking energy: -54.418 Base-Backbone interact. energy: -0.474 local terms energy: -85.041985 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -8.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -170.684219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.684219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.789303 (E_RNA) where: Base-Base interactions energy: -74.156 where: short stacking energy: -50.354 Base-Backbone interact. energy: -0.100 local terms energy: -96.533613 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -9.766 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -118.411175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.411175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.350638 (E_RNA) where: Base-Base interactions energy: -48.549 where: short stacking energy: -28.393 Base-Backbone interact. energy: 2.253 local terms energy: -73.055024 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: 8.138 Dist. restrs. and SS energy: 0.939 (S_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: 417 Temperature: 1.350000 Total energy: -143.399256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.399256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.450526 (E_RNA) where: Base-Base interactions energy: -66.086 where: short stacking energy: -39.452 Base-Backbone interact. energy: 0.648 local terms energy: -78.012601 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -6.922 Dist. restrs. and SS energy: 0.051 (S_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: 418 Temperature: 0.900000 Total energy: -291.073631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.073631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.086572 (E_RNA) where: Base-Base interactions energy: -157.341 where: short stacking energy: -95.761 Base-Backbone interact. energy: 0.151 local terms energy: -133.896648 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 0.013 (S_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: 418 Temperature: 0.964286 Total energy: -296.923575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.923575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.923575 (E_RNA) where: Base-Base interactions energy: -155.467 where: short stacking energy: -100.569 Base-Backbone interact. energy: -0.079 local terms energy: -141.376874 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -256.460485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.460485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.460485 (E_RNA) where: Base-Base interactions energy: -149.450 where: short stacking energy: -76.365 Base-Backbone interact. energy: -0.315 local terms energy: -106.696197 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -13.252 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: 6 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -195.791066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.791066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.848750 (E_RNA) where: Base-Base interactions energy: -99.181 where: short stacking energy: -64.362 Base-Backbone interact. energy: -0.294 local terms energy: -96.373268 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -10.485 Dist. restrs. and SS energy: 0.058 (S_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: 418 Temperature: 1.157143 Total energy: -174.953999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.953999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.272341 (E_RNA) where: Base-Base interactions energy: -70.303 where: short stacking energy: -53.522 Base-Backbone interact. energy: 0.441 local terms energy: -105.410465 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -9.517 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -165.220613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.220613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.220613 (E_RNA) where: Base-Base interactions energy: -81.609 where: short stacking energy: -52.188 Base-Backbone interact. energy: -0.518 local terms energy: -83.094381 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -5.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -140.745752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.745752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.208747 (E_RNA) where: Base-Base interactions energy: -57.145 where: short stacking energy: -33.349 Base-Backbone interact. energy: 2.586 local terms energy: -86.649615 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: 2.975 Dist. restrs. and SS energy: 0.463 (S_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: 418 Temperature: 1.350000 Total energy: -116.604270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.604270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.958236 (E_RNA) where: Base-Base interactions energy: -38.957 where: short stacking energy: -33.827 Base-Backbone interact. energy: -0.695 local terms energy: -81.306413 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -11.430 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: 1.124 Dist. restrs. and SS energy: 4.354 (S_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: 419 Temperature: 0.900000 Total energy: -279.759856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.759856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.759856 (E_RNA) where: Base-Base interactions energy: -147.122 where: short stacking energy: -84.111 Base-Backbone interact. energy: 0.480 local terms energy: -133.118116 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -27.084 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: 1 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -289.914065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.914065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.914065 (E_RNA) where: Base-Base interactions energy: -158.153 where: short stacking energy: -94.102 Base-Backbone interact. energy: -0.680 local terms energy: -131.081248 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -26.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -243.837485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.837485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.872999 (E_RNA) where: Base-Base interactions energy: -119.099 where: short stacking energy: -60.474 Base-Backbone interact. energy: -0.815 local terms energy: -123.958117 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -15.925 Dist. restrs. and SS energy: 0.036 (S_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: 1.092857 Total energy: -209.480221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.480221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.487028 (E_RNA) where: Base-Base interactions energy: -104.635 where: short stacking energy: -74.393 Base-Backbone interact. energy: -0.199 local terms energy: -104.653665 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -11.165 Dist. restrs. and SS energy: 0.007 (S_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: 419 Temperature: 1.157143 Total energy: -166.359935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.359935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.402647 (E_RNA) where: Base-Base interactions energy: -76.257 where: short stacking energy: -49.037 Base-Backbone interact. energy: -0.274 local terms energy: -89.872169 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -10.075 Dist. restrs. and SS energy: 0.043 (S_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: 419 Temperature: 1.221429 Total energy: -189.648484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.648484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.685566 (E_RNA) where: Base-Base interactions energy: -90.678 where: short stacking energy: -53.674 Base-Backbone interact. energy: -0.774 local terms energy: -98.233706 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -9.955 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -148.422004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.422004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.699188 (E_RNA) where: Base-Base interactions energy: -54.924 where: short stacking energy: -27.898 Base-Backbone interact. energy: -0.326 local terms energy: -93.449058 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: 2.136 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -111.879475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.879475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.220495 (E_RNA) where: Base-Base interactions energy: -31.201 where: short stacking energy: -25.603 Base-Backbone interact. energy: 0.123 local terms energy: -84.142220 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: 1.926 Dist. restrs. and SS energy: 3.341 (S_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: 420 Temperature: 0.900000 Total energy: -311.620411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.620411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.628918 (E_RNA) where: Base-Base interactions energy: -177.615 where: short stacking energy: -119.965 Base-Backbone interact. energy: -0.010 local terms energy: -134.003842 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.009 (S_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: 420 Temperature: 0.964286 Total energy: -278.978250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.978250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.985078 (E_RNA) where: Base-Base interactions energy: -164.016 where: short stacking energy: -97.187 Base-Backbone interact. energy: 1.294 local terms energy: -116.262871 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 0.007 (S_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: 420 Temperature: 1.028571 Total energy: -234.485972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.485972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.527501 (E_RNA) where: Base-Base interactions energy: -127.484 where: short stacking energy: -70.930 Base-Backbone interact. energy: -0.258 local terms energy: -106.785026 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -13.859 Dist. restrs. and SS energy: 0.042 (S_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: 420 Temperature: 1.092857 Total energy: -183.729440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.729440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.764182 (E_RNA) where: Base-Base interactions energy: -89.888 where: short stacking energy: -58.640 Base-Backbone interact. energy: -0.327 local terms energy: -93.549524 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -10.146 Dist. restrs. and SS energy: 0.035 (S_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: 420 Temperature: 1.157143 Total energy: -174.681977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.681977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.710409 (E_RNA) where: Base-Base interactions energy: -75.667 where: short stacking energy: -47.594 Base-Backbone interact. energy: -0.306 local terms energy: -98.737126 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.028 (S_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: 420 Temperature: 1.221429 Total energy: -169.405731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.405731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.418666 (E_RNA) where: Base-Base interactions energy: -75.284 where: short stacking energy: -49.351 Base-Backbone interact. energy: -0.210 local terms energy: -93.924662 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -9.303 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -133.510344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.510344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.542296 (E_RNA) where: Base-Base interactions energy: -59.714 where: short stacking energy: -36.318 Base-Backbone interact. energy: 0.448 local terms energy: -74.276459 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: 3.595 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -129.047429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.047429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.047429 (E_RNA) where: Base-Base interactions energy: -56.548 where: short stacking energy: -29.020 Base-Backbone interact. energy: -0.670 local terms energy: -71.829482 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -3.530 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: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -305.931815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.931815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.931815 (E_RNA) where: Base-Base interactions energy: -182.739 where: short stacking energy: -122.455 Base-Backbone interact. energy: -0.116 local terms energy: -123.077026 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.964286 Total energy: -250.106146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.106146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.160616 (E_RNA) where: Base-Base interactions energy: -131.179 where: short stacking energy: -70.114 Base-Backbone interact. energy: -0.011 local terms energy: -118.971290 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -17.583 Dist. restrs. and SS energy: 0.054 (S_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: 421 Temperature: 1.028571 Total energy: -238.809262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.809262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.809262 (E_RNA) where: Base-Base interactions energy: -129.364 where: short stacking energy: -61.750 Base-Backbone interact. energy: -0.270 local terms energy: -109.175162 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -206.178266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.178266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.276759 (E_RNA) where: Base-Base interactions energy: -86.817 where: short stacking energy: -68.898 Base-Backbone interact. energy: -0.380 local terms energy: -119.079714 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: 0.098 (S_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: 421 Temperature: 1.157143 Total energy: -194.190143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.190143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.201586 (E_RNA) where: Base-Base interactions energy: -93.083 where: short stacking energy: -61.063 Base-Backbone interact. energy: -0.578 local terms energy: -100.540810 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -10.336 Dist. restrs. and SS energy: 0.011 (S_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: 421 Temperature: 1.221429 Total energy: -161.356815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.356815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.456961 (E_RNA) where: Base-Base interactions energy: -73.840 where: short stacking energy: -53.269 Base-Backbone interact. energy: -0.146 local terms energy: -87.470874 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -8.033 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -139.658162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.658162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.704791 (E_RNA) where: Base-Base interactions energy: -68.111 where: short stacking energy: -47.491 Base-Backbone interact. energy: -0.407 local terms energy: -71.186383 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -4.081 tors. eta vs tors. theta energy: -4.238 Dist. restrs. and SS energy: 0.047 (S_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: 421 Temperature: 1.350000 Total energy: -124.237325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.237325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.312485 (E_RNA) where: Base-Base interactions energy: -49.276 where: short stacking energy: -26.207 Base-Backbone interact. energy: -0.742 local terms energy: -74.294195 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: 1.949 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -287.570175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.570175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.570175 (E_RNA) where: Base-Base interactions energy: -159.554 where: short stacking energy: -100.521 Base-Backbone interact. energy: -0.162 local terms energy: -127.854658 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.964286 Total energy: -262.604715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.604715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.762003 (E_RNA) where: Base-Base interactions energy: -146.705 where: short stacking energy: -90.670 Base-Backbone interact. energy: -0.306 local terms energy: -115.750744 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: 0.157 (S_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: 422 Temperature: 1.028571 Total energy: -231.998558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.998558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.016422 (E_RNA) where: Base-Base interactions energy: -128.213 where: short stacking energy: -73.902 Base-Backbone interact. energy: -0.277 local terms energy: -103.526846 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 0.018 (S_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: 422 Temperature: 1.092857 Total energy: -200.724028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.724028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.724028 (E_RNA) where: Base-Base interactions energy: -93.577 where: short stacking energy: -66.965 Base-Backbone interact. energy: 0.206 local terms energy: -107.352804 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -16.197 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -188.376076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.376076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.376076 (E_RNA) where: Base-Base interactions energy: -92.817 where: short stacking energy: -66.688 Base-Backbone interact. energy: -0.705 local terms energy: -94.853416 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -12.002 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -13.118 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: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -173.686683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.686683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.712227 (E_RNA) where: Base-Base interactions energy: -89.694 where: short stacking energy: -61.095 Base-Backbone interact. energy: -0.236 local terms energy: -83.782238 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -5.618 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -165.727690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.727690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.768959 (E_RNA) where: Base-Base interactions energy: -81.278 where: short stacking energy: -46.131 Base-Backbone interact. energy: 0.898 local terms energy: -85.388341 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -4.131 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -141.273717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.273717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.273717 (E_RNA) where: Base-Base interactions energy: -61.904 where: short stacking energy: -42.545 Base-Backbone interact. energy: -0.564 local terms energy: -78.805229 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: 2.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -293.877115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.877115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.948052 (E_RNA) where: Base-Base interactions energy: -149.865 where: short stacking energy: -98.926 Base-Backbone interact. energy: -0.479 local terms energy: -143.604288 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 0.071 (S_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: 423 Temperature: 0.964286 Total energy: -257.848162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.848162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.861299 (E_RNA) where: Base-Base interactions energy: -132.672 where: short stacking energy: -76.925 Base-Backbone interact. energy: -0.241 local terms energy: -124.949009 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -19.875 Dist. restrs. and SS energy: 0.013 (S_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: 423 Temperature: 1.028571 Total energy: -257.652164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.652164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.688113 (E_RNA) where: Base-Base interactions energy: -144.011 where: short stacking energy: -90.677 Base-Backbone interact. energy: 0.713 local terms energy: -114.390240 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.036 (S_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: 423 Temperature: 1.092857 Total energy: -181.707345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.707345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.746667 (E_RNA) where: Base-Base interactions energy: -87.823 where: short stacking energy: -51.521 Base-Backbone interact. energy: 0.782 local terms energy: -94.705946 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.039 (S_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: 423 Temperature: 1.157143 Total energy: -189.417799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.417799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.628453 (E_RNA) where: Base-Base interactions energy: -82.073 where: short stacking energy: -55.263 Base-Backbone interact. energy: -3.160 local terms energy: -104.394808 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -11.008 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -179.085748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.085748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.194200 (E_RNA) where: Base-Base interactions energy: -82.820 where: short stacking energy: -50.380 Base-Backbone interact. energy: -0.530 local terms energy: -95.844457 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -9.784 Dist. restrs. and SS energy: 0.108 (S_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: 423 Temperature: 1.285714 Total energy: -150.964263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.964263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.964263 (E_RNA) where: Base-Base interactions energy: -73.994 where: short stacking energy: -44.130 Base-Backbone interact. energy: -0.821 local terms energy: -76.149271 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: 3.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -159.630232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.630232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.660318 (E_RNA) where: Base-Base interactions energy: -67.234 where: short stacking energy: -29.069 Base-Backbone interact. energy: -0.395 local terms energy: -92.031070 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: 3.119 Dist. restrs. and SS energy: 0.030 (S_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: 424 Temperature: 0.900000 Total energy: -306.756724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.756724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.782540 (E_RNA) where: Base-Base interactions energy: -172.359 where: short stacking energy: -111.244 Base-Backbone interact. energy: 1.241 local terms energy: -135.663588 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.026 (S_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: 424 Temperature: 0.964286 Total energy: -253.418113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.418113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.418113 (E_RNA) where: Base-Base interactions energy: -137.995 where: short stacking energy: -76.978 Base-Backbone interact. energy: -0.205 local terms energy: -115.218165 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -14.923 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: 2 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -243.392054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.392054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.392054 (E_RNA) where: Base-Base interactions energy: -121.492 where: short stacking energy: -70.110 Base-Backbone interact. energy: 0.164 local terms energy: -122.063406 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -20.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -187.247548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.247548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.262778 (E_RNA) where: Base-Base interactions energy: -100.886 where: short stacking energy: -62.211 Base-Backbone interact. energy: 2.214 local terms energy: -88.591093 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -7.482 Dist. restrs. and SS energy: 0.015 (S_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: 424 Temperature: 1.157143 Total energy: -186.814751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.814751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.814751 (E_RNA) where: Base-Base interactions energy: -88.518 where: short stacking energy: -59.451 Base-Backbone interact. energy: -0.172 local terms energy: -98.124854 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -12.617 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: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -167.925969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.925969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.925969 (E_RNA) where: Base-Base interactions energy: -86.609 where: short stacking energy: -61.599 Base-Backbone interact. energy: -0.423 local terms energy: -80.893436 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -0.600 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: 4 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -148.399502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.399502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.399502 (E_RNA) where: Base-Base interactions energy: -66.519 where: short stacking energy: -37.490 Base-Backbone interact. energy: -0.449 local terms energy: -81.431820 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -8.329 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: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -127.387916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.387916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.387916 (E_RNA) where: Base-Base interactions energy: -58.539 where: short stacking energy: -32.393 Base-Backbone interact. energy: -0.055 local terms energy: -68.794047 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: 2.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -305.361741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.361741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.364256 (E_RNA) where: Base-Base interactions energy: -164.472 where: short stacking energy: -107.097 Base-Backbone interact. energy: 0.032 local terms energy: -140.924250 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.964286 Total energy: -275.951235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.951235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.038442 (E_RNA) where: Base-Base interactions energy: -158.196 where: short stacking energy: -99.396 Base-Backbone interact. energy: -0.168 local terms energy: -117.675073 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -21.438 Dist. restrs. and SS energy: 0.087 (S_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: 425 Temperature: 1.028571 Total energy: -230.612783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.612783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.612783 (E_RNA) where: Base-Base interactions energy: -116.899 where: short stacking energy: -73.512 Base-Backbone interact. energy: -0.067 local terms energy: -113.646474 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -9.525 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: 6 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -197.706081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.706081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.726840 (E_RNA) where: Base-Base interactions energy: -104.667 where: short stacking energy: -68.870 Base-Backbone interact. energy: -0.609 local terms energy: -92.451176 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.021 (S_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: 425 Temperature: 1.157143 Total energy: -180.180310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.180310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.180310 (E_RNA) where: Base-Base interactions energy: -82.162 where: short stacking energy: -56.271 Base-Backbone interact. energy: 0.036 local terms energy: -98.054044 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -179.742328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.742328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.753404 (E_RNA) where: Base-Base interactions energy: -81.470 where: short stacking energy: -57.173 Base-Backbone interact. energy: -0.141 local terms energy: -98.142495 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -11.656 Dist. restrs. and SS energy: 0.011 (S_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: 425 Temperature: 1.285714 Total energy: -138.145925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.145925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.254324 (E_RNA) where: Base-Base interactions energy: -64.917 where: short stacking energy: -43.188 Base-Backbone interact. energy: 0.221 local terms energy: -73.558510 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: 0.226 Dist. restrs. and SS energy: 0.108 (S_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: 425 Temperature: 1.350000 Total energy: -113.091182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.091182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.249306 (E_RNA) where: Base-Base interactions energy: -42.259 where: short stacking energy: -14.601 Base-Backbone interact. energy: -0.004 local terms energy: -70.985845 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: 4.957 Dist. restrs. and SS energy: 0.158 (S_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: 426 Temperature: 0.900000 Total energy: -318.872547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.872547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.895182 (E_RNA) where: Base-Base interactions energy: -195.051 where: short stacking energy: -128.053 Base-Backbone interact. energy: -0.079 local terms energy: -123.765819 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.023 (S_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: 426 Temperature: 0.964286 Total energy: -285.539259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.539259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.539259 (E_RNA) where: Base-Base interactions energy: -159.319 where: short stacking energy: -104.904 Base-Backbone interact. energy: -0.098 local terms energy: -126.121774 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -20.985 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: 5 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -242.998217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.998217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.075345 (E_RNA) where: Base-Base interactions energy: -126.853 where: short stacking energy: -93.329 Base-Backbone interact. energy: -0.060 local terms energy: -116.162041 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -212.816226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.816226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.816226 (E_RNA) where: Base-Base interactions energy: -99.868 where: short stacking energy: -74.012 Base-Backbone interact. energy: 0.651 local terms energy: -113.598855 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -16.415 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: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -157.942852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.942852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.036194 (E_RNA) where: Base-Base interactions energy: -74.408 where: short stacking energy: -47.464 Base-Backbone interact. energy: -0.371 local terms energy: -83.257643 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -1.840 Dist. restrs. and SS energy: 0.093 (S_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: 426 Temperature: 1.221429 Total energy: -177.421870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.421870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.499317 (E_RNA) where: Base-Base interactions energy: -89.532 where: short stacking energy: -64.270 Base-Backbone interact. energy: 0.597 local terms energy: -88.564060 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -9.605 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -113.596645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.596645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.512481 (E_RNA) where: Base-Base interactions energy: -46.981 where: short stacking energy: -34.017 Base-Backbone interact. energy: 0.071 local terms energy: -67.602500 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: 2.854 Dist. restrs. and SS energy: 0.916 (S_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: 426 Temperature: 1.350000 Total energy: -129.075980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.075980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.242916 (E_RNA) where: Base-Base interactions energy: -57.385 where: short stacking energy: -38.518 Base-Backbone interact. energy: 0.808 local terms energy: -72.665633 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -9.839 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -2.583 Dist. restrs. and SS energy: 0.167 (S_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: 427 Temperature: 0.900000 Total energy: -306.640774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.640774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.640774 (E_RNA) where: Base-Base interactions energy: -180.216 where: short stacking energy: -116.925 Base-Backbone interact. energy: -0.096 local terms energy: -126.329185 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -280.659556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.659556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.660373 (E_RNA) where: Base-Base interactions energy: -157.322 where: short stacking energy: -89.027 Base-Backbone interact. energy: 0.251 local terms energy: -123.589468 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 0.001 (S_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: 427 Temperature: 1.028571 Total energy: -235.302983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.302983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.302983 (E_RNA) where: Base-Base interactions energy: -109.942 where: short stacking energy: -81.643 Base-Backbone interact. energy: -1.585 local terms energy: -123.775732 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -13.805 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: 6 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -195.986924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.986924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.006005 (E_RNA) where: Base-Base interactions energy: -94.041 where: short stacking energy: -69.230 Base-Backbone interact. energy: -0.539 local terms energy: -101.426167 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -12.258 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -162.144040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.144040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.202860 (E_RNA) where: Base-Base interactions energy: -71.895 where: short stacking energy: -45.760 Base-Backbone interact. energy: 0.120 local terms energy: -90.427225 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -3.150 Dist. restrs. and SS energy: 0.059 (S_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: 1.221429 Total energy: -156.557150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.557150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.743951 (E_RNA) where: Base-Base interactions energy: -64.389 where: short stacking energy: -44.295 Base-Backbone interact. energy: -0.225 local terms energy: -92.129652 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -6.486 Dist. restrs. and SS energy: 0.187 (S_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: 427 Temperature: 1.285714 Total energy: -119.060291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.060291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.010875 (E_RNA) where: Base-Base interactions energy: -38.753 where: short stacking energy: -26.405 Base-Backbone interact. energy: -0.591 local terms energy: -81.666673 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: 2.328 Dist. restrs. and SS energy: 1.951 (S_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: 427 Temperature: 1.350000 Total energy: -129.731322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.731322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.151017 (E_RNA) where: Base-Base interactions energy: -56.067 where: short stacking energy: -50.358 Base-Backbone interact. energy: -0.094 local terms energy: -74.989635 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -8.719 Dist. restrs. and SS energy: 1.420 (S_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: 428 Temperature: 0.900000 Total energy: -321.846289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.846289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.846289 (E_RNA) where: Base-Base interactions energy: -190.381 where: short stacking energy: -123.127 Base-Backbone interact. energy: -0.059 local terms energy: -131.406213 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -37.319 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: 428 Temperature: 0.964286 Total energy: -264.499184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.499184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.592814 (E_RNA) where: Base-Base interactions energy: -147.939 where: short stacking energy: -88.153 Base-Backbone interact. energy: -0.370 local terms energy: -116.283860 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.094 (S_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: 428 Temperature: 1.028571 Total energy: -219.230853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.230853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.245351 (E_RNA) where: Base-Base interactions energy: -103.662 where: short stacking energy: -69.856 Base-Backbone interact. energy: -0.283 local terms energy: -115.300947 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -15.889 Dist. restrs. and SS energy: 0.014 (S_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: 1.092857 Total energy: -188.151008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.151008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.151008 (E_RNA) where: Base-Base interactions energy: -92.707 where: short stacking energy: -70.170 Base-Backbone interact. energy: -0.645 local terms energy: -94.799085 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -13.294 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.157143 Total energy: -170.631556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.631556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.664989 (E_RNA) where: Base-Base interactions energy: -80.413 where: short stacking energy: -46.980 Base-Backbone interact. energy: -0.663 local terms energy: -89.589728 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -9.550 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -151.949757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.949757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.107487 (E_RNA) where: Base-Base interactions energy: -63.601 where: short stacking energy: -45.668 Base-Backbone interact. energy: 3.258 local terms energy: -91.765222 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -12.054 Dist. restrs. and SS energy: 0.158 (S_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: 428 Temperature: 1.285714 Total energy: -141.007191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.007191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.217304 (E_RNA) where: Base-Base interactions energy: -52.997 where: short stacking energy: -45.018 Base-Backbone interact. energy: -0.216 local terms energy: -88.004262 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -7.494 Dist. restrs. and SS energy: 0.210 (S_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: 428 Temperature: 1.350000 Total energy: -91.876125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.876125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.348748 (E_RNA) where: Base-Base interactions energy: -36.015 where: short stacking energy: -27.157 Base-Backbone interact. energy: -2.253 local terms energy: -58.079900 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: 5.674 Dist. restrs. and SS energy: 4.473 (S_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: 429 Temperature: 0.900000 Total energy: -310.602702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.602702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.611596 (E_RNA) where: Base-Base interactions energy: -175.770 where: short stacking energy: -119.709 Base-Backbone interact. energy: -0.300 local terms energy: -134.541664 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 0.009 (S_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: 429 Temperature: 0.964286 Total energy: -271.062106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.062106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.082446 (E_RNA) where: Base-Base interactions energy: -144.771 where: short stacking energy: -90.610 Base-Backbone interact. energy: -0.295 local terms energy: -126.016048 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -23.356 Dist. restrs. and SS energy: 0.020 (S_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: 429 Temperature: 1.028571 Total energy: -232.353443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.353443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.373007 (E_RNA) where: Base-Base interactions energy: -113.489 where: short stacking energy: -85.141 Base-Backbone interact. energy: -0.144 local terms energy: -118.740484 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -17.711 Dist. restrs. and SS energy: 0.020 (S_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: 1.092857 Total energy: -200.989467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.989467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.017870 (E_RNA) where: Base-Base interactions energy: -103.585 where: short stacking energy: -76.337 Base-Backbone interact. energy: -0.396 local terms energy: -97.037104 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -13.617 Dist. restrs. and SS energy: 0.028 (S_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: 429 Temperature: 1.157143 Total energy: -185.299548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.299548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.308143 (E_RNA) where: Base-Base interactions energy: -89.430 where: short stacking energy: -52.487 Base-Backbone interact. energy: -0.990 local terms energy: -94.888345 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -11.595 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.221429 Total energy: -110.418554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.418554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.499632 (E_RNA) where: Base-Base interactions energy: -39.041 where: short stacking energy: -31.419 Base-Backbone interact. energy: -0.266 local terms energy: -72.193295 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: 9.644 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -109.571248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.571248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.450748 (E_RNA) where: Base-Base interactions energy: -27.215 where: short stacking energy: -17.968 Base-Backbone interact. energy: -1.151 local terms energy: -84.084907 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: 3.131 Dist. restrs. and SS energy: 2.880 (S_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: 429 Temperature: 1.350000 Total energy: -103.645722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.645722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.290973 (E_RNA) where: Base-Base interactions energy: -44.347 where: short stacking energy: -38.628 Base-Backbone interact. energy: 3.368 local terms energy: -64.311965 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: 7.751 Dist. restrs. and SS energy: 1.645 (S_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: 430 Temperature: 0.900000 Total energy: -303.406271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.406271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.406271 (E_RNA) where: Base-Base interactions energy: -165.211 where: short stacking energy: -109.429 Base-Backbone interact. energy: -0.057 local terms energy: -138.137567 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -276.131580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.131580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.154589 (E_RNA) where: Base-Base interactions energy: -156.294 where: short stacking energy: -96.127 Base-Backbone interact. energy: 0.095 local terms energy: -119.956314 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 0.023 (S_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: 430 Temperature: 1.028571 Total energy: -233.284427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.284427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.284427 (E_RNA) where: Base-Base interactions energy: -111.037 where: short stacking energy: -82.929 Base-Backbone interact. energy: -0.245 local terms energy: -122.002380 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -23.031 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: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -222.126204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.126204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.149869 (E_RNA) where: Base-Base interactions energy: -107.969 where: short stacking energy: -84.326 Base-Backbone interact. energy: -0.261 local terms energy: -113.920687 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 0.024 (S_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: 430 Temperature: 1.157143 Total energy: -178.379964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.379964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.379964 (E_RNA) where: Base-Base interactions energy: -85.163 where: short stacking energy: -55.484 Base-Backbone interact. energy: 0.345 local terms energy: -93.561875 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -15.505 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: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -159.609997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.609997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.609997 (E_RNA) where: Base-Base interactions energy: -72.176 where: short stacking energy: -49.615 Base-Backbone interact. energy: -0.119 local terms energy: -87.315169 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -8.341 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: 3 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -106.536130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.536130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.997038 (E_RNA) where: Base-Base interactions energy: -28.509 where: short stacking energy: -15.908 Base-Backbone interact. energy: -0.916 local terms energy: -77.571750 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: 5.818 Dist. restrs. and SS energy: 0.461 (S_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: 430 Temperature: 1.350000 Total energy: -129.484289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.484289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.815475 (E_RNA) where: Base-Base interactions energy: -55.837 where: short stacking energy: -43.991 Base-Backbone interact. energy: 1.148 local terms energy: -79.125982 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 4.331 (S_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: 431 Temperature: 0.900000 Total energy: -316.897395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.897395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.942737 (E_RNA) where: Base-Base interactions energy: -177.802 where: short stacking energy: -123.016 Base-Backbone interact. energy: -0.030 local terms energy: -139.110243 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 0.045 (S_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: 431 Temperature: 0.964286 Total energy: -282.709819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.709819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.757719 (E_RNA) where: Base-Base interactions energy: -152.373 where: short stacking energy: -90.884 Base-Backbone interact. energy: 0.033 local terms energy: -130.417439 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 0.048 (S_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: 431 Temperature: 1.028571 Total energy: -246.437202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.437202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.437788 (E_RNA) where: Base-Base interactions energy: -122.365 where: short stacking energy: -91.993 Base-Backbone interact. energy: -0.023 local terms energy: -124.049546 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -25.882 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -182.236731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.236731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.236731 (E_RNA) where: Base-Base interactions energy: -82.975 where: short stacking energy: -51.285 Base-Backbone interact. energy: -0.410 local terms energy: -98.852103 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -1.192 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: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -199.397793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.397793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.498979 (E_RNA) where: Base-Base interactions energy: -95.580 where: short stacking energy: -68.833 Base-Backbone interact. energy: -0.558 local terms energy: -103.360636 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -9.011 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.221429 Total energy: -163.921231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.921231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.003173 (E_RNA) where: Base-Base interactions energy: -79.487 where: short stacking energy: -44.780 Base-Backbone interact. energy: -0.515 local terms energy: -84.000548 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -4.662 tors. eta vs tors. theta energy: -4.746 Dist. restrs. and SS energy: 0.082 (S_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: 431 Temperature: 1.285714 Total energy: -100.469600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.469600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.779491 (E_RNA) where: Base-Base interactions energy: -31.708 where: short stacking energy: -24.144 Base-Backbone interact. energy: -0.039 local terms energy: -70.031855 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: 12.609 Dist. restrs. and SS energy: 1.310 (S_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: 431 Temperature: 1.350000 Total energy: -114.114728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.114728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.543040 (E_RNA) where: Base-Base interactions energy: -41.699 where: short stacking energy: -37.904 Base-Backbone interact. energy: -0.222 local terms energy: -73.622493 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 1.428 (S_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: 432 Temperature: 0.900000 Total energy: -315.055895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.055895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.055895 (E_RNA) where: Base-Base interactions energy: -180.202 where: short stacking energy: -120.351 Base-Backbone interact. energy: -0.167 local terms energy: -134.686629 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -35.013 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: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -254.279949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.279949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.279949 (E_RNA) where: Base-Base interactions energy: -142.147 where: short stacking energy: -82.189 Base-Backbone interact. energy: -0.138 local terms energy: -111.994528 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -12.719 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: 432 Temperature: 1.028571 Total energy: -226.394662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.394662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.394662 (E_RNA) where: Base-Base interactions energy: -117.585 where: short stacking energy: -82.427 Base-Backbone interact. energy: -0.240 local terms energy: -108.569674 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -197.941887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.941887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.941887 (E_RNA) where: Base-Base interactions energy: -96.874 where: short stacking energy: -66.374 Base-Backbone interact. energy: 0.268 local terms energy: -101.336613 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -13.239 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -159.240880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.240880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.240880 (E_RNA) where: Base-Base interactions energy: -86.202 where: short stacking energy: -47.714 Base-Backbone interact. energy: 4.688 local terms energy: -77.727168 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -11.030 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: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -155.272315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.272315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.272315 (E_RNA) where: Base-Base interactions energy: -73.967 where: short stacking energy: -44.443 Base-Backbone interact. energy: -0.273 local terms energy: -81.032586 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: 3.717 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -119.778978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.778978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.023867 (E_RNA) where: Base-Base interactions energy: -57.423 where: short stacking energy: -38.050 Base-Backbone interact. energy: -0.417 local terms energy: -62.183382 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: 1.903 Dist. restrs. and SS energy: 0.245 (S_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: 432 Temperature: 1.350000 Total energy: -118.073756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.073756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.085176 (E_RNA) where: Base-Base interactions energy: -44.140 where: short stacking energy: -24.528 Base-Backbone interact. energy: -2.204 local terms energy: -71.741122 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: 1.390 Dist. restrs. and SS energy: 0.011 (S_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: 433 Temperature: 0.900000 Total energy: -323.080491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.080491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.187508 (E_RNA) where: Base-Base interactions energy: -190.769 where: short stacking energy: -119.320 Base-Backbone interact. energy: 0.269 local terms energy: -132.688220 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 0.107 (S_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: 433 Temperature: 0.964286 Total energy: -278.016013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.016013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.029387 (E_RNA) where: Base-Base interactions energy: -158.765 where: short stacking energy: -98.946 Base-Backbone interact. energy: -0.280 local terms energy: -118.984691 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: 0.013 (S_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: 433 Temperature: 1.028571 Total energy: -221.075982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.075982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.079175 (E_RNA) where: Base-Base interactions energy: -110.190 where: short stacking energy: -74.756 Base-Backbone interact. energy: -0.390 local terms energy: -110.499379 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -13.877 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -202.235751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.235751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.235751 (E_RNA) where: Base-Base interactions energy: -92.493 where: short stacking energy: -62.883 Base-Backbone interact. energy: -0.762 local terms energy: -108.981180 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -8.734 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -152.769446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.769446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.874266 (E_RNA) where: Base-Base interactions energy: -67.386 where: short stacking energy: -39.871 Base-Backbone interact. energy: -0.995 local terms energy: -84.493074 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -0.154 Dist. restrs. and SS energy: 0.105 (S_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: 433 Temperature: 1.221429 Total energy: -145.144376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.144376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.381706 (E_RNA) where: Base-Base interactions energy: -58.116 where: short stacking energy: -28.837 Base-Backbone interact. energy: -0.917 local terms energy: -86.349608 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: 2.749 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -144.203222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.203222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.260881 (E_RNA) where: Base-Base interactions energy: -54.549 where: short stacking energy: -41.974 Base-Backbone interact. energy: -0.503 local terms energy: -91.209208 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -7.801 Dist. restrs. and SS energy: 2.058 (S_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: 433 Temperature: 1.350000 Total energy: -125.805079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.805079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.829981 (E_RNA) where: Base-Base interactions energy: -58.431 where: short stacking energy: -20.357 Base-Backbone interact. energy: -0.543 local terms energy: -66.856191 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: 13.934 Dist. restrs. and SS energy: 0.025 (S_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: 434 Temperature: 0.900000 Total energy: -315.878873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.878873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.878873 (E_RNA) where: Base-Base interactions energy: -178.872 where: short stacking energy: -116.202 Base-Backbone interact. energy: -0.127 local terms energy: -136.880055 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -285.429052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.429052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465368 (E_RNA) where: Base-Base interactions energy: -158.617 where: short stacking energy: -94.551 Base-Backbone interact. energy: -0.068 local terms energy: -126.779948 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.036 (S_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: 1.028571 Total energy: -233.913250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.913250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.913250 (E_RNA) where: Base-Base interactions energy: -118.604 where: short stacking energy: -75.307 Base-Backbone interact. energy: -0.556 local terms energy: -114.752809 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -17.330 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: 5 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -210.586489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.586489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.586489 (E_RNA) where: Base-Base interactions energy: -106.689 where: short stacking energy: -51.341 Base-Backbone interact. energy: -0.256 local terms energy: -103.641584 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -9.637 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: 7 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -183.863032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.863032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.902909 (E_RNA) where: Base-Base interactions energy: -89.122 where: short stacking energy: -62.634 Base-Backbone interact. energy: -0.260 local terms energy: -94.520716 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -9.575 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -149.429688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.429688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.479546 (E_RNA) where: Base-Base interactions energy: -61.613 where: short stacking energy: -40.481 Base-Backbone interact. energy: -0.493 local terms energy: -87.373181 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: 3.068 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -155.650386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.650386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.692023 (E_RNA) where: Base-Base interactions energy: -75.669 where: short stacking energy: -37.199 Base-Backbone interact. energy: -0.651 local terms energy: -79.372049 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -3.845 Dist. restrs. and SS energy: 0.042 (S_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: 434 Temperature: 1.350000 Total energy: -138.815503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.815503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.080398 (E_RNA) where: Base-Base interactions energy: -63.512 where: short stacking energy: -36.804 Base-Backbone interact. energy: 0.204 local terms energy: -75.772403 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: 4.871 Dist. restrs. and SS energy: 0.265 (S_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: 435 Temperature: 0.900000 Total energy: -302.092694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.092694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.132393 (E_RNA) where: Base-Base interactions energy: -173.975 where: short stacking energy: -111.602 Base-Backbone interact. energy: 0.156 local terms energy: -128.313692 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.040 (S_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: 435 Temperature: 0.964286 Total energy: -275.328328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.328328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.328328 (E_RNA) where: Base-Base interactions energy: -157.895 where: short stacking energy: -102.626 Base-Backbone interact. energy: -0.339 local terms energy: -117.093921 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -21.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -209.341252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.341252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.341252 (E_RNA) where: Base-Base interactions energy: -100.751 where: short stacking energy: -73.493 Base-Backbone interact. energy: -0.112 local terms energy: -108.478311 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -222.101314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.101314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.101314 (E_RNA) where: Base-Base interactions energy: -121.344 where: short stacking energy: -59.207 Base-Backbone interact. energy: -0.156 local terms energy: -100.600879 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -12.437 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -190.339394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.339394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.350040 (E_RNA) where: Base-Base interactions energy: -97.824 where: short stacking energy: -69.553 Base-Backbone interact. energy: 0.019 local terms energy: -92.544789 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -13.757 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -156.581090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.581090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.720983 (E_RNA) where: Base-Base interactions energy: -55.904 where: short stacking energy: -37.936 Base-Backbone interact. energy: -0.364 local terms energy: -100.452428 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -11.460 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -157.962959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.962959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.988094 (E_RNA) where: Base-Base interactions energy: -71.735 where: short stacking energy: -41.525 Base-Backbone interact. energy: -0.436 local terms energy: -85.816902 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -3.164 Dist. restrs. and SS energy: 0.025 (S_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: 435 Temperature: 1.350000 Total energy: -108.402391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.402391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.753012 (E_RNA) where: Base-Base interactions energy: -34.401 where: short stacking energy: -13.009 Base-Backbone interact. energy: -0.257 local terms energy: -74.095337 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: 11.974 Dist. restrs. and SS energy: 0.351 (S_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: 436 Temperature: 0.900000 Total energy: -316.980497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.980497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.994071 (E_RNA) where: Base-Base interactions energy: -178.575 where: short stacking energy: -124.603 Base-Backbone interact. energy: -0.093 local terms energy: -138.325956 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.014 (S_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: 436 Temperature: 0.964286 Total energy: -288.865579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.865579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.865579 (E_RNA) where: Base-Base interactions energy: -165.811 where: short stacking energy: -96.502 Base-Backbone interact. energy: -0.171 local terms energy: -122.884072 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -215.087340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.087340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.087340 (E_RNA) where: Base-Base interactions energy: -91.407 where: short stacking energy: -64.063 Base-Backbone interact. energy: -0.127 local terms energy: -123.554221 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -15.753 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: 5 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -221.889326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.889326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.902480 (E_RNA) where: Base-Base interactions energy: -126.519 where: short stacking energy: -75.812 Base-Backbone interact. energy: -0.051 local terms energy: -95.331817 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -15.859 Dist. restrs. and SS energy: 0.013 (S_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: 436 Temperature: 1.157143 Total energy: -178.792013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.792013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.862451 (E_RNA) where: Base-Base interactions energy: -87.616 where: short stacking energy: -57.799 Base-Backbone interact. energy: -0.288 local terms energy: -90.957615 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -6.210 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -155.752043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.752043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.760031 (E_RNA) where: Base-Base interactions energy: -62.218 where: short stacking energy: -36.696 Base-Backbone interact. energy: -0.297 local terms energy: -93.244767 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.008 (S_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: 436 Temperature: 1.285714 Total energy: -115.029094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.029094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.654936 (E_RNA) where: Base-Base interactions energy: -42.051 where: short stacking energy: -34.111 Base-Backbone interact. energy: -0.464 local terms energy: -74.140451 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -3.559 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -138.094974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.094974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.160482 (E_RNA) where: Base-Base interactions energy: -67.692 where: short stacking energy: -41.651 Base-Backbone interact. energy: 0.142 local terms energy: -70.610562 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -2.150 Dist. restrs. and SS energy: 0.066 (S_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: 437 Temperature: 0.900000 Total energy: -312.894343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.894343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.894343 (E_RNA) where: Base-Base interactions energy: -175.660 where: short stacking energy: -117.274 Base-Backbone interact. energy: 0.621 local terms energy: -137.854997 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -290.942910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.942910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.960110 (E_RNA) where: Base-Base interactions energy: -159.257 where: short stacking energy: -103.459 Base-Backbone interact. energy: -1.108 local terms energy: -130.595138 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -29.971 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -244.172174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.172174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.172174 (E_RNA) where: Base-Base interactions energy: -138.274 where: short stacking energy: -88.569 Base-Backbone interact. energy: 0.085 local terms energy: -105.983372 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -231.949299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.949299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.975993 (E_RNA) where: Base-Base interactions energy: -132.297 where: short stacking energy: -83.883 Base-Backbone interact. energy: -0.945 local terms energy: -98.733687 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -11.857 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -171.355003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.355003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.563844 (E_RNA) where: Base-Base interactions energy: -88.957 where: short stacking energy: -57.398 Base-Backbone interact. energy: -0.235 local terms energy: -82.372318 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -4.471 tors. eta vs tors. theta energy: -12.956 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.221429 Total energy: -143.260379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.260379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.461897 (E_RNA) where: Base-Base interactions energy: -55.829 where: short stacking energy: -41.843 Base-Backbone interact. energy: 0.664 local terms energy: -88.297191 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -0.681 Dist. restrs. and SS energy: 0.202 (S_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: 437 Temperature: 1.285714 Total energy: -140.021315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.021315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.645276 (E_RNA) where: Base-Base interactions energy: -70.962 where: short stacking energy: -54.174 Base-Backbone interact. energy: 0.882 local terms energy: -71.565518 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -1.355 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -4.562 Dist. restrs. and SS energy: 1.624 (S_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: 437 Temperature: 1.350000 Total energy: -133.498750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.498750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.604709 (E_RNA) where: Base-Base interactions energy: -66.411 where: short stacking energy: -30.681 Base-Backbone interact. energy: 2.318 local terms energy: -69.510777 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: 4.245 Dist. restrs. and SS energy: 0.106 (S_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: 438 Temperature: 0.900000 Total energy: -306.805448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.805448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.863622 (E_RNA) where: Base-Base interactions energy: -174.288 where: short stacking energy: -116.202 Base-Backbone interact. energy: -0.020 local terms energy: -132.555734 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 0.058 (S_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: 438 Temperature: 0.964286 Total energy: -290.405438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.405438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.405438 (E_RNA) where: Base-Base interactions energy: -160.884 where: short stacking energy: -102.600 Base-Backbone interact. energy: -0.389 local terms energy: -129.131912 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -244.242925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.242925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.242925 (E_RNA) where: Base-Base interactions energy: -138.572 where: short stacking energy: -81.757 Base-Backbone interact. energy: -0.205 local terms energy: -105.465766 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -15.850 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: 5 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -237.953246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.953246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.953246 (E_RNA) where: Base-Base interactions energy: -126.540 where: short stacking energy: -78.083 Base-Backbone interact. energy: -1.122 local terms energy: -110.290859 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -9.402 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -152.766734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.766734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.904999 (E_RNA) where: Base-Base interactions energy: -64.068 where: short stacking energy: -50.517 Base-Backbone interact. energy: -0.029 local terms energy: -88.807841 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -0.603 Dist. restrs. and SS energy: 0.138 (S_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: 438 Temperature: 1.221429 Total energy: -165.416781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.416781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.696210 (E_RNA) where: Base-Base interactions energy: -70.541 where: short stacking energy: -45.934 Base-Backbone interact. energy: 0.841 local terms energy: -95.995625 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -9.976 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -116.808135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.808135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.496468 (E_RNA) where: Base-Base interactions energy: -41.437 where: short stacking energy: -25.299 Base-Backbone interact. energy: -0.880 local terms energy: -75.179242 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: 2.733 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -122.750190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.750190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.729228 (E_RNA) where: Base-Base interactions energy: -44.538 where: short stacking energy: -33.968 Base-Backbone interact. energy: -0.537 local terms energy: -78.653570 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: 3.758 Dist. restrs. and SS energy: 0.979 (S_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: 439 Temperature: 0.900000 Total energy: -308.579684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.579684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.579684 (E_RNA) where: Base-Base interactions energy: -182.010 where: short stacking energy: -116.750 Base-Backbone interact. energy: 0.178 local terms energy: -126.747651 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -266.165649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.165649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.207160 (E_RNA) where: Base-Base interactions energy: -141.830 where: short stacking energy: -92.174 Base-Backbone interact. energy: 3.091 local terms energy: -127.468114 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -246.941931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.941931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.205973 (E_RNA) where: Base-Base interactions energy: -137.371 where: short stacking energy: -78.073 Base-Backbone interact. energy: -0.009 local terms energy: -109.825568 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -16.992 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -235.637332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.637332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.637332 (E_RNA) where: Base-Base interactions energy: -119.642 where: short stacking energy: -67.296 Base-Backbone interact. energy: -0.165 local terms energy: -115.830093 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -13.660 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -181.271043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.271043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.319091 (E_RNA) where: Base-Base interactions energy: -81.532 where: short stacking energy: -56.662 Base-Backbone interact. energy: -0.231 local terms energy: -99.556219 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -10.461 Dist. restrs. and SS energy: 0.048 (S_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: 439 Temperature: 1.221429 Total energy: -167.491106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.491106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.541489 (E_RNA) where: Base-Base interactions energy: -78.328 where: short stacking energy: -45.782 Base-Backbone interact. energy: -0.143 local terms energy: -89.070389 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -3.674 Dist. restrs. and SS energy: 0.050 (S_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: 439 Temperature: 1.285714 Total energy: -136.469748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.469748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.525786 (E_RNA) where: Base-Base interactions energy: -50.933 where: short stacking energy: -38.887 Base-Backbone interact. energy: -1.315 local terms energy: -84.278123 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -0.399 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -101.480658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.480658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.797741 (E_RNA) where: Base-Base interactions energy: -30.085 where: short stacking energy: -20.702 Base-Backbone interact. energy: -0.312 local terms energy: -72.400763 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: 5.265 Dist. restrs. and SS energy: 1.317 (S_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: 440 Temperature: 0.900000 Total energy: -319.777820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.777820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.926872 (E_RNA) where: Base-Base interactions energy: -176.736 where: short stacking energy: -118.080 Base-Backbone interact. energy: -0.079 local terms energy: -143.112235 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 0.149 (S_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: 440 Temperature: 0.964286 Total energy: -265.885332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.885332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.888424 (E_RNA) where: Base-Base interactions energy: -153.728 where: short stacking energy: -98.320 Base-Backbone interact. energy: 5.209 local terms energy: -117.369973 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 0.003 (S_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: 440 Temperature: 1.028571 Total energy: -243.622673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.622673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.622673 (E_RNA) where: Base-Base interactions energy: -137.514 where: short stacking energy: -86.436 Base-Backbone interact. energy: -0.494 local terms energy: -105.614029 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -20.124 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.092857 Total energy: -215.525680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.525680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.525680 (E_RNA) where: Base-Base interactions energy: -125.880 where: short stacking energy: -65.581 Base-Backbone interact. energy: -0.563 local terms energy: -89.082495 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -7.222 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -161.384346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.384346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.384346 (E_RNA) where: Base-Base interactions energy: -70.141 where: short stacking energy: -45.809 Base-Backbone interact. energy: -1.128 local terms energy: -90.115120 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -11.174 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -178.372584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.372584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.396402 (E_RNA) where: Base-Base interactions energy: -90.000 where: short stacking energy: -59.022 Base-Backbone interact. energy: -0.110 local terms energy: -88.286214 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -8.632 Dist. restrs. and SS energy: 0.024 (S_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: 440 Temperature: 1.285714 Total energy: -128.178321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.178321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.868609 (E_RNA) where: Base-Base interactions energy: -54.716 where: short stacking energy: -46.694 Base-Backbone interact. energy: -0.412 local terms energy: -78.740084 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -106.660732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.660732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.817733 (E_RNA) where: Base-Base interactions energy: -46.233 where: short stacking energy: -37.506 Base-Backbone interact. energy: 3.113 local terms energy: -64.697328 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -5.541 tors. eta vs tors. theta energy: -3.311 Dist. restrs. and SS energy: 1.157 (S_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: 441 Temperature: 0.900000 Total energy: -313.206205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.206205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.206205 (E_RNA) where: Base-Base interactions energy: -175.416 where: short stacking energy: -117.645 Base-Backbone interact. energy: -0.010 local terms energy: -137.780260 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.964286 Total energy: -256.543953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.543953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.543953 (E_RNA) where: Base-Base interactions energy: -138.409 where: short stacking energy: -92.119 Base-Backbone interact. energy: -0.574 local terms energy: -117.560983 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -248.735874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.735874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.762442 (E_RNA) where: Base-Base interactions energy: -140.687 where: short stacking energy: -89.027 Base-Backbone interact. energy: -0.133 local terms energy: -107.942909 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -22.475 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -231.840200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.840200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.842650 (E_RNA) where: Base-Base interactions energy: -130.101 where: short stacking energy: -75.012 Base-Backbone interact. energy: 0.701 local terms energy: -102.442195 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -13.363 Dist. restrs. and SS energy: 0.002 (S_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: 441 Temperature: 1.157143 Total energy: -186.858217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.858217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.886522 (E_RNA) where: Base-Base interactions energy: -87.776 where: short stacking energy: -50.743 Base-Backbone interact. energy: -0.356 local terms energy: -98.754026 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -4.722 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -167.619029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.619029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.650772 (E_RNA) where: Base-Base interactions energy: -72.737 where: short stacking energy: -46.357 Base-Backbone interact. energy: -0.327 local terms energy: -94.586115 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -3.587 Dist. restrs. and SS energy: 0.032 (S_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: 441 Temperature: 1.285714 Total energy: -117.328388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.328388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.925861 (E_RNA) where: Base-Base interactions energy: -43.530 where: short stacking energy: -35.477 Base-Backbone interact. energy: -0.738 local terms energy: -77.657779 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: 4.597 (S_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: 441 Temperature: 1.350000 Total energy: -115.228903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.228903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.338906 (E_RNA) where: Base-Base interactions energy: -46.493 where: short stacking energy: -21.377 Base-Backbone interact. energy: -0.483 local terms energy: -68.363333 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: 8.807 Dist. restrs. and SS energy: 0.110 (S_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: 442 Temperature: 0.900000 Total energy: -324.456267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.456267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.461925 (E_RNA) where: Base-Base interactions energy: -184.708 where: short stacking energy: -125.804 Base-Backbone interact. energy: -0.005 local terms energy: -139.748776 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 0.006 (S_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: 442 Temperature: 0.964286 Total energy: -277.057619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.057619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.057619 (E_RNA) where: Base-Base interactions energy: -155.713 where: short stacking energy: -109.985 Base-Backbone interact. energy: -0.299 local terms energy: -121.046060 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -254.271901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.271901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.515000 (E_RNA) where: Base-Base interactions energy: -145.063 where: short stacking energy: -79.259 Base-Backbone interact. energy: -0.262 local terms energy: -109.190550 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.243 (S_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: 442 Temperature: 1.092857 Total energy: -219.152559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.152559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.217501 (E_RNA) where: Base-Base interactions energy: -118.916 where: short stacking energy: -61.589 Base-Backbone interact. energy: -0.453 local terms energy: -99.848858 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -7.422 Dist. restrs. and SS energy: 0.065 (S_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: 442 Temperature: 1.157143 Total energy: -180.497486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.497486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.533801 (E_RNA) where: Base-Base interactions energy: -78.569 where: short stacking energy: -56.108 Base-Backbone interact. energy: -0.061 local terms energy: -101.904359 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -165.865222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.865222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.948879 (E_RNA) where: Base-Base interactions energy: -75.065 where: short stacking energy: -48.907 Base-Backbone interact. energy: -1.003 local terms energy: -89.881760 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.084 (S_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: 442 Temperature: 1.285714 Total energy: -124.382965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.382965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.393666 (E_RNA) where: Base-Base interactions energy: -55.738 where: short stacking energy: -37.134 Base-Backbone interact. energy: 3.002 local terms energy: -71.657449 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: 7.045 Dist. restrs. and SS energy: 0.011 (S_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: 442 Temperature: 1.350000 Total energy: -118.090275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.090275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.674512 (E_RNA) where: Base-Base interactions energy: -37.924 where: short stacking energy: -29.474 Base-Backbone interact. energy: -0.373 local terms energy: -82.377371 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: 2.419 Dist. restrs. and SS energy: 2.584 (S_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: 443 Temperature: 0.900000 Total energy: -303.304930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.304930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.605110 (E_RNA) where: Base-Base interactions energy: -169.612 where: short stacking energy: -117.607 Base-Backbone interact. energy: -0.140 local terms energy: -133.852953 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 0.300 (S_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: 443 Temperature: 0.964286 Total energy: -262.891435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.891435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.939933 (E_RNA) where: Base-Base interactions energy: -145.960 where: short stacking energy: -95.085 Base-Backbone interact. energy: -0.173 local terms energy: -116.806482 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: 0.048 (S_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: 443 Temperature: 1.028571 Total energy: -245.507749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.507749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.546247 (E_RNA) where: Base-Base interactions energy: -136.800 where: short stacking energy: -78.752 Base-Backbone interact. energy: -1.294 local terms energy: -107.451976 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -17.442 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -222.285635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.285635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.296182 (E_RNA) where: Base-Base interactions energy: -105.019 where: short stacking energy: -74.631 Base-Backbone interact. energy: -0.221 local terms energy: -117.055967 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -224.186288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.186288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.203209 (E_RNA) where: Base-Base interactions energy: -119.051 where: short stacking energy: -63.184 Base-Backbone interact. energy: -0.189 local terms energy: -104.962327 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -13.580 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -177.377592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.377592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.377592 (E_RNA) where: Base-Base interactions energy: -85.387 where: short stacking energy: -62.054 Base-Backbone interact. energy: -0.672 local terms energy: -91.318512 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -6.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -137.896739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.896739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.122897 (E_RNA) where: Base-Base interactions energy: -62.414 where: short stacking energy: -49.482 Base-Backbone interact. energy: -0.089 local terms energy: -75.619268 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -0.330 Dist. restrs. and SS energy: 0.226 (S_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: 443 Temperature: 1.350000 Total energy: -108.089701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.089701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.674906 (E_RNA) where: Base-Base interactions energy: -38.248 where: short stacking energy: -27.696 Base-Backbone interact. energy: -0.112 local terms energy: -71.315398 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: 6.826 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -297.173451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.173451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.181070 (E_RNA) where: Base-Base interactions energy: -160.282 where: short stacking energy: -103.246 Base-Backbone interact. energy: -0.278 local terms energy: -136.621208 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -28.604 Dist. restrs. and SS energy: 0.008 (S_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: 444 Temperature: 0.964286 Total energy: -258.440158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.440158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.479291 (E_RNA) where: Base-Base interactions energy: -140.650 where: short stacking energy: -94.372 Base-Backbone interact. energy: -0.215 local terms energy: -117.615107 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 0.039 (S_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: 444 Temperature: 1.028571 Total energy: -230.598631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.598631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.598631 (E_RNA) where: Base-Base interactions energy: -112.907 where: short stacking energy: -90.078 Base-Backbone interact. energy: -0.209 local terms energy: -117.482019 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -226.644859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.644859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.660773 (E_RNA) where: Base-Base interactions energy: -123.489 where: short stacking energy: -66.973 Base-Backbone interact. energy: -0.274 local terms energy: -102.897104 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -12.778 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -190.765299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.765299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.789029 (E_RNA) where: Base-Base interactions energy: -91.691 where: short stacking energy: -62.127 Base-Backbone interact. energy: -0.162 local terms energy: -98.935836 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -10.278 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -172.513818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.513818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.515926 (E_RNA) where: Base-Base interactions energy: -79.190 where: short stacking energy: -41.567 Base-Backbone interact. energy: -0.826 local terms energy: -92.500902 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -5.592 Dist. restrs. and SS energy: 0.002 (S_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: 444 Temperature: 1.285714 Total energy: -118.058299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.058299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.687800 (E_RNA) where: Base-Base interactions energy: -42.894 where: short stacking energy: -29.040 Base-Backbone interact. energy: 0.189 local terms energy: -75.982535 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -2.847 Dist. restrs. and SS energy: 0.630 (S_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: 444 Temperature: 1.350000 Total energy: -116.945589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.945589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.439630 (E_RNA) where: Base-Base interactions energy: -45.783 where: short stacking energy: -30.450 Base-Backbone interact. energy: -0.409 local terms energy: -72.247980 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: 5.401 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -293.961787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.961787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.986045 (E_RNA) where: Base-Base interactions energy: -160.171 where: short stacking energy: -103.950 Base-Backbone interact. energy: -0.306 local terms energy: -133.508528 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -26.199 Dist. restrs. and SS energy: 0.024 (S_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: 445 Temperature: 0.964286 Total energy: -273.633008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.633008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.633008 (E_RNA) where: Base-Base interactions energy: -140.735 where: short stacking energy: -95.668 Base-Backbone interact. energy: -0.448 local terms energy: -132.449896 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -29.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -220.010008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.010008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.040676 (E_RNA) where: Base-Base interactions energy: -110.872 where: short stacking energy: -82.619 Base-Backbone interact. energy: 1.771 local terms energy: -110.938973 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.092857 Total energy: -232.212078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.212078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.226318 (E_RNA) where: Base-Base interactions energy: -132.245 where: short stacking energy: -71.934 Base-Backbone interact. energy: 0.593 local terms energy: -100.574176 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -187.430384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.430384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.560181 (E_RNA) where: Base-Base interactions energy: -91.195 where: short stacking energy: -65.727 Base-Backbone interact. energy: -0.841 local terms energy: -95.524751 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -11.455 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -163.671203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.671203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.684152 (E_RNA) where: Base-Base interactions energy: -82.388 where: short stacking energy: -53.321 Base-Backbone interact. energy: -0.817 local terms energy: -80.479245 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -3.734 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.285714 Total energy: -137.235703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.235703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.646779 (E_RNA) where: Base-Base interactions energy: -53.435 where: short stacking energy: -34.288 Base-Backbone interact. energy: -0.151 local terms energy: -84.060592 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -3.489 Dist. restrs. and SS energy: 0.411 (S_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: 445 Temperature: 1.350000 Total energy: -158.454014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.454014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.465050 (E_RNA) where: Base-Base interactions energy: -81.986 where: short stacking energy: -46.218 Base-Backbone interact. energy: 0.042 local terms energy: -76.520759 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -6.736 Dist. restrs. and SS energy: 0.011 (S_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: 446 Temperature: 0.900000 Total energy: -289.181045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.181045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.203476 (E_RNA) where: Base-Base interactions energy: -156.360 where: short stacking energy: -108.489 Base-Backbone interact. energy: -0.231 local terms energy: -132.613164 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -275.253405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.253405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.271615 (E_RNA) where: Base-Base interactions energy: -145.910 where: short stacking energy: -94.893 Base-Backbone interact. energy: 0.280 local terms energy: -129.642510 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.018 (S_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: 446 Temperature: 1.028571 Total energy: -204.903637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.903637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.958130 (E_RNA) where: Base-Base interactions energy: -93.778 where: short stacking energy: -65.738 Base-Backbone interact. energy: -0.250 local terms energy: -110.930626 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -10.270 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -209.419703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.419703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.497065 (E_RNA) where: Base-Base interactions energy: -125.015 where: short stacking energy: -64.548 Base-Backbone interact. energy: 1.595 local terms energy: -86.076854 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -3.154 Dist. restrs. and SS energy: 0.077 (S_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: 446 Temperature: 1.157143 Total energy: -184.785785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.785785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.785785 (E_RNA) where: Base-Base interactions energy: -94.452 where: short stacking energy: -69.768 Base-Backbone interact. energy: 4.079 local terms energy: -94.412473 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -8.259 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: 8 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -166.995743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.995743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.147561 (E_RNA) where: Base-Base interactions energy: -78.072 where: short stacking energy: -51.032 Base-Backbone interact. energy: -0.632 local terms energy: -88.443696 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -10.857 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.285714 Total energy: -163.807683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.807683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.807683 (E_RNA) where: Base-Base interactions energy: -69.653 where: short stacking energy: -34.493 Base-Backbone interact. energy: 0.420 local terms energy: -94.575070 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -7.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -165.222269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.222269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.247757 (E_RNA) where: Base-Base interactions energy: -82.094 where: short stacking energy: -44.421 Base-Backbone interact. energy: -0.487 local terms energy: -82.666540 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -2.878 Dist. restrs. and SS energy: 0.025 (S_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: 447 Temperature: 0.900000 Total energy: -311.881909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.881909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.052196 (E_RNA) where: Base-Base interactions energy: -177.298 where: short stacking energy: -118.244 Base-Backbone interact. energy: -0.191 local terms energy: -134.563254 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -29.024 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -280.297492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.297492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.313089 (E_RNA) where: Base-Base interactions energy: -153.810 where: short stacking energy: -101.780 Base-Backbone interact. energy: -0.460 local terms energy: -126.042536 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 0.016 (S_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: 447 Temperature: 1.028571 Total energy: -198.897242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.897242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.905168 (E_RNA) where: Base-Base interactions energy: -94.861 where: short stacking energy: -64.260 Base-Backbone interact. energy: -0.358 local terms energy: -103.685864 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -240.432690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.432690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.481585 (E_RNA) where: Base-Base interactions energy: -126.440 where: short stacking energy: -77.863 Base-Backbone interact. energy: -0.220 local terms energy: -113.821797 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -19.446 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -176.012743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.012743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.012743 (E_RNA) where: Base-Base interactions energy: -84.001 where: short stacking energy: -56.005 Base-Backbone interact. energy: -0.610 local terms energy: -91.401762 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -6.175 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -186.689899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.689899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.689899 (E_RNA) where: Base-Base interactions energy: -94.543 where: short stacking energy: -59.455 Base-Backbone interact. energy: 0.351 local terms energy: -92.497194 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -12.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -160.125882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.125882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.211556 (E_RNA) where: Base-Base interactions energy: -75.887 where: short stacking energy: -53.091 Base-Backbone interact. energy: -0.087 local terms energy: -84.237462 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -12.639 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -10.648 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -122.156975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.156975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.222891 (E_RNA) where: Base-Base interactions energy: -53.483 where: short stacking energy: -22.388 Base-Backbone interact. energy: 0.255 local terms energy: -68.994548 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: 8.248 Dist. restrs. and SS energy: 0.066 (S_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: 448 Temperature: 0.900000 Total energy: -303.380877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.380877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.401703 (E_RNA) where: Base-Base interactions energy: -167.832 where: short stacking energy: -107.281 Base-Backbone interact. energy: 0.188 local terms energy: -135.757356 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -295.522412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.522412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.522412 (E_RNA) where: Base-Base interactions energy: -167.249 where: short stacking energy: -105.680 Base-Backbone interact. energy: 0.334 local terms energy: -128.607556 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -245.232167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.232167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.303932 (E_RNA) where: Base-Base interactions energy: -144.173 where: short stacking energy: -89.138 Base-Backbone interact. energy: -0.417 local terms energy: -100.714158 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 0.072 (S_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: 448 Temperature: 1.092857 Total energy: -205.977459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.977459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.990952 (E_RNA) where: Base-Base interactions energy: -101.898 where: short stacking energy: -78.236 Base-Backbone interact. energy: -1.125 local terms energy: -102.967825 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -203.059127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.059127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.059127 (E_RNA) where: Base-Base interactions energy: -104.646 where: short stacking energy: -78.666 Base-Backbone interact. energy: -0.135 local terms energy: -98.277185 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -21.818 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: 6 ===================================== Write number: 448 Temperature: 1.221429 Total energy: -152.079937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.079937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.079937 (E_RNA) where: Base-Base interactions energy: -66.235 where: short stacking energy: -41.782 Base-Backbone interact. energy: -0.389 local terms energy: -85.455255 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -3.041 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: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -104.235268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.235268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.016749 (E_RNA) where: Base-Base interactions energy: -22.940 where: short stacking energy: -19.246 Base-Backbone interact. energy: -0.341 local terms energy: -82.735673 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: 10.030 Dist. restrs. and SS energy: 1.781 (S_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: 448 Temperature: 1.350000 Total energy: -144.021726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.021726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.601686 (E_RNA) where: Base-Base interactions energy: -55.277 where: short stacking energy: -41.283 Base-Backbone interact. energy: 0.426 local terms energy: -89.750571 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: 0.580 (S_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: 449 Temperature: 0.900000 Total energy: -302.297860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.297860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.297860 (E_RNA) where: Base-Base interactions energy: -170.863 where: short stacking energy: -108.858 Base-Backbone interact. energy: -0.168 local terms energy: -131.267126 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -292.608512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.608512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.608512 (E_RNA) where: Base-Base interactions energy: -164.119 where: short stacking energy: -108.828 Base-Backbone interact. energy: -0.016 local terms energy: -128.474163 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -28.698 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: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -270.689135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.689135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.722208 (E_RNA) where: Base-Base interactions energy: -146.400 where: short stacking energy: -92.484 Base-Backbone interact. energy: -0.263 local terms energy: -124.058893 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -204.231323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.231323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.247833 (E_RNA) where: Base-Base interactions energy: -92.965 where: short stacking energy: -66.710 Base-Backbone interact. energy: -0.060 local terms energy: -111.222818 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -15.492 Dist. restrs. and SS energy: 0.017 (S_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: 449 Temperature: 1.157143 Total energy: -184.888063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.888063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.951237 (E_RNA) where: Base-Base interactions energy: -84.447 where: short stacking energy: -54.536 Base-Backbone interact. energy: -0.217 local terms energy: -100.287463 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -5.956 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -175.437392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.437392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.482549 (E_RNA) where: Base-Base interactions energy: -89.827 where: short stacking energy: -64.483 Base-Backbone interact. energy: -0.461 local terms energy: -85.195070 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: 0.045 (S_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: 449 Temperature: 1.285714 Total energy: -116.149458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.149458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.288291 (E_RNA) where: Base-Base interactions energy: -53.289 where: short stacking energy: -45.115 Base-Backbone interact. energy: 2.481 local terms energy: -70.480183 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -5.428 tors. eta vs tors. theta energy: -2.634 Dist. restrs. and SS energy: 5.139 (S_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: 449 Temperature: 1.350000 Total energy: -141.914307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.914307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.914307 (E_RNA) where: Base-Base interactions energy: -61.801 where: short stacking energy: -37.063 Base-Backbone interact. energy: -0.435 local terms energy: -79.678631 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: 9.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -295.649859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.649859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.702313 (E_RNA) where: Base-Base interactions energy: -167.821 where: short stacking energy: -109.190 Base-Backbone interact. energy: -0.013 local terms energy: -127.868767 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -29.381 Dist. restrs. and SS energy: 0.052 (S_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: 450 Temperature: 0.964286 Total energy: -282.023173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.023173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.046622 (E_RNA) where: Base-Base interactions energy: -165.993 where: short stacking energy: -110.583 Base-Backbone interact. energy: 0.757 local terms energy: -116.811475 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.023 (S_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: 450 Temperature: 1.028571 Total energy: -254.803266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.803266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.820293 (E_RNA) where: Base-Base interactions energy: -135.938 where: short stacking energy: -75.617 Base-Backbone interact. energy: -0.204 local terms energy: -118.678012 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -202.208328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.208328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.208328 (E_RNA) where: Base-Base interactions energy: -109.631 where: short stacking energy: -74.838 Base-Backbone interact. energy: -0.379 local terms energy: -92.198838 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -16.569 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: 7 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -198.153908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.153908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.317805 (E_RNA) where: Base-Base interactions energy: -92.972 where: short stacking energy: -68.517 Base-Backbone interact. energy: -0.205 local terms energy: -105.141179 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -153.355173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.355173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.355173 (E_RNA) where: Base-Base interactions energy: -63.768 where: short stacking energy: -35.175 Base-Backbone interact. energy: -0.420 local terms energy: -89.166875 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -11.876 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: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -117.571456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.571456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.367312 (E_RNA) where: Base-Base interactions energy: -39.611 where: short stacking energy: -24.726 Base-Backbone interact. energy: -0.380 local terms energy: -79.375533 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: 0.196 Dist. restrs. and SS energy: 1.796 (S_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: 450 Temperature: 1.350000 Total energy: -134.710926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.710926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.806432 (E_RNA) where: Base-Base interactions energy: -54.523 where: short stacking energy: -28.128 Base-Backbone interact. energy: -0.546 local terms energy: -79.737444 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: 0.606 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -305.172003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.172003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.406105 (E_RNA) where: Base-Base interactions energy: -167.380 where: short stacking energy: -111.586 Base-Backbone interact. energy: -0.013 local terms energy: -138.012526 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 0.234 (S_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: 451 Temperature: 0.964286 Total energy: -270.453565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.453565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.494509 (E_RNA) where: Base-Base interactions energy: -152.610 where: short stacking energy: -93.474 Base-Backbone interact. energy: -0.376 local terms energy: -117.508155 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -26.579 Dist. restrs. and SS energy: 0.041 (S_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: 451 Temperature: 1.028571 Total energy: -254.407633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.407633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.550017 (E_RNA) where: Base-Base interactions energy: -136.093 where: short stacking energy: -84.158 Base-Backbone interact. energy: -0.285 local terms energy: -118.171823 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -22.603 Dist. restrs. and SS energy: 0.142 (S_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: 451 Temperature: 1.092857 Total energy: -199.166695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.166695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.166695 (E_RNA) where: Base-Base interactions energy: -98.474 where: short stacking energy: -73.630 Base-Backbone interact. energy: -0.759 local terms energy: -99.934237 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -14.647 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: 4 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -189.491999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.491999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.491999 (E_RNA) where: Base-Base interactions energy: -96.832 where: short stacking energy: -56.458 Base-Backbone interact. energy: -1.095 local terms energy: -91.565558 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -4.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -136.541755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.541755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.730725 (E_RNA) where: Base-Base interactions energy: -46.397 where: short stacking energy: -31.969 Base-Backbone interact. energy: -0.363 local terms energy: -90.971263 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: 4.279 Dist. restrs. and SS energy: 1.189 (S_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: 451 Temperature: 1.285714 Total energy: -133.753931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.753931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.257134 (E_RNA) where: Base-Base interactions energy: -52.185 where: short stacking energy: -40.398 Base-Backbone interact. energy: -0.256 local terms energy: -86.816108 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -0.732 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -129.498012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.498012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.540440 (E_RNA) where: Base-Base interactions energy: -53.993 where: short stacking energy: -30.717 Base-Backbone interact. energy: -0.867 local terms energy: -74.680179 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: 5.667 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -303.800931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.800931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.806035 (E_RNA) where: Base-Base interactions energy: -160.679 where: short stacking energy: -99.202 Base-Backbone interact. energy: -0.093 local terms energy: -143.033959 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 0.005 (S_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: 452 Temperature: 0.964286 Total energy: -270.250719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.250719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.472285 (E_RNA) where: Base-Base interactions energy: -156.935 where: short stacking energy: -95.410 Base-Backbone interact. energy: -0.151 local terms energy: -113.386856 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -19.905 Dist. restrs. and SS energy: 0.222 (S_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: 452 Temperature: 1.028571 Total energy: -194.542443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.542443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.542443 (E_RNA) where: Base-Base interactions energy: -98.217 where: short stacking energy: -65.127 Base-Backbone interact. energy: -0.478 local terms energy: -95.846907 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -9.209 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -236.716496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.716496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.738136 (E_RNA) where: Base-Base interactions energy: -134.486 where: short stacking energy: -79.935 Base-Backbone interact. energy: -0.338 local terms energy: -101.913916 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -13.858 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -190.621002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.621002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.784529 (E_RNA) where: Base-Base interactions energy: -90.658 where: short stacking energy: -68.462 Base-Backbone interact. energy: -0.652 local terms energy: -99.474041 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -11.972 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -129.709156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.709156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.023981 (E_RNA) where: Base-Base interactions energy: -45.032 where: short stacking energy: -25.522 Base-Backbone interact. energy: 0.079 local terms energy: -85.070713 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: 3.077 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -125.155544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.155544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.371987 (E_RNA) where: Base-Base interactions energy: -53.362 where: short stacking energy: -38.728 Base-Backbone interact. energy: -0.328 local terms energy: -78.681364 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -4.705 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -134.485892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.485892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.518256 (E_RNA) where: Base-Base interactions energy: -59.846 where: short stacking energy: -36.732 Base-Backbone interact. energy: 2.849 local terms energy: -77.521318 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -1.207 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -285.415200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.415200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.495213 (E_RNA) where: Base-Base interactions energy: -154.665 where: short stacking energy: -96.576 Base-Backbone interact. energy: -0.230 local terms energy: -130.600842 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 0.080 (S_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: 453 Temperature: 0.964286 Total energy: -276.642776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.642776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.662880 (E_RNA) where: Base-Base interactions energy: -156.453 where: short stacking energy: -93.406 Base-Backbone interact. energy: 1.135 local terms energy: -121.344506 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 0.020 (S_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: 453 Temperature: 1.028571 Total energy: -201.473526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.473526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.815622 (E_RNA) where: Base-Base interactions energy: -95.291 where: short stacking energy: -66.228 Base-Backbone interact. energy: -0.662 local terms energy: -105.863193 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -15.108 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -219.623006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.623006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.623006 (E_RNA) where: Base-Base interactions energy: -131.616 where: short stacking energy: -71.455 Base-Backbone interact. energy: -0.401 local terms energy: -87.605865 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -10.320 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -171.714908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.714908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.727666 (E_RNA) where: Base-Base interactions energy: -72.520 where: short stacking energy: -48.347 Base-Backbone interact. energy: -0.007 local terms energy: -99.199969 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -2.647 Dist. restrs. and SS energy: 0.013 (S_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: 453 Temperature: 1.221429 Total energy: -118.378115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.378115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.509128 (E_RNA) where: Base-Base interactions energy: -46.930 where: short stacking energy: -41.143 Base-Backbone interact. energy: 1.454 local terms energy: -79.032832 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: 0.102 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -143.459178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.459178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.115826 (E_RNA) where: Base-Base interactions energy: -56.568 where: short stacking energy: -33.221 Base-Backbone interact. energy: 0.976 local terms energy: -88.523891 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -3.516 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -150.812150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.812150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.872508 (E_RNA) where: Base-Base interactions energy: -80.923 where: short stacking energy: -42.767 Base-Backbone interact. energy: 3.490 local terms energy: -73.439892 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: 1.410 Dist. restrs. and SS energy: 0.060 (S_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: 454 Temperature: 0.900000 Total energy: -281.994305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.994305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.101428 (E_RNA) where: Base-Base interactions energy: -148.989 where: short stacking energy: -86.351 Base-Backbone interact. energy: -1.036 local terms energy: -132.076628 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 0.107 (S_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: 454 Temperature: 0.964286 Total energy: -260.820666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.820666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.820666 (E_RNA) where: Base-Base interactions energy: -153.149 where: short stacking energy: -82.153 Base-Backbone interact. energy: -0.122 local terms energy: -107.549389 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -16.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -262.813099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.813099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.856000 (E_RNA) where: Base-Base interactions energy: -149.110 where: short stacking energy: -85.218 Base-Backbone interact. energy: -0.223 local terms energy: -113.522414 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 0.043 (S_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: 454 Temperature: 1.092857 Total energy: -177.332649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.332649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.332649 (E_RNA) where: Base-Base interactions energy: -82.744 where: short stacking energy: -58.156 Base-Backbone interact. energy: -0.756 local terms energy: -93.833063 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -6.279 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: 4 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -164.910561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.910561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.910561 (E_RNA) where: Base-Base interactions energy: -74.861 where: short stacking energy: -49.265 Base-Backbone interact. energy: 1.166 local terms energy: -91.215654 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -10.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -126.569605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.569605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.480492 (E_RNA) where: Base-Base interactions energy: -47.112 where: short stacking energy: -34.501 Base-Backbone interact. energy: -0.364 local terms energy: -89.003698 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -0.868 Dist. restrs. and SS energy: 9.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -153.891954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.891954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.028338 (E_RNA) where: Base-Base interactions energy: -70.884 where: short stacking energy: -39.155 Base-Backbone interact. energy: -0.466 local terms energy: -82.678049 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: 3.006 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -117.327451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.327451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.316162 (E_RNA) where: Base-Base interactions energy: -54.243 where: short stacking energy: -32.732 Base-Backbone interact. energy: 0.458 local terms energy: -70.531438 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -0.238 Dist. restrs. and SS energy: 6.989 (S_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: 455 Temperature: 0.900000 Total energy: -295.118606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.118606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.405201 (E_RNA) where: Base-Base interactions energy: -168.164 where: short stacking energy: -104.708 Base-Backbone interact. energy: -0.023 local terms energy: -127.217929 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 0.287 (S_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: 455 Temperature: 0.964286 Total energy: -275.154273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.154273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.199219 (E_RNA) where: Base-Base interactions energy: -154.199 where: short stacking energy: -100.236 Base-Backbone interact. energy: 0.915 local terms energy: -121.915309 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.045 (S_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: 455 Temperature: 1.028571 Total energy: -263.790863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.790863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.851046 (E_RNA) where: Base-Base interactions energy: -146.817 where: short stacking energy: -89.608 Base-Backbone interact. energy: -0.127 local terms energy: -116.907140 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -14.637 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -170.526614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.526614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.526614 (E_RNA) where: Base-Base interactions energy: -76.025 where: short stacking energy: -42.256 Base-Backbone interact. energy: 0.089 local terms energy: -94.590623 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -0.688 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: 7 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -168.117976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.117976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.172892 (E_RNA) where: Base-Base interactions energy: -87.989 where: short stacking energy: -50.436 Base-Backbone interact. energy: 0.787 local terms energy: -80.970722 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -153.340139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.340139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.340139 (E_RNA) where: Base-Base interactions energy: -73.054 where: short stacking energy: -46.735 Base-Backbone interact. energy: -0.426 local terms energy: -79.860403 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: 5.719 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: 3 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -107.875801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.875801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.841552 (E_RNA) where: Base-Base interactions energy: -51.744 where: short stacking energy: -41.669 Base-Backbone interact. energy: 1.338 local terms energy: -69.435236 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -11.609 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -0.668 Dist. restrs. and SS energy: 11.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -101.182716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.182716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.374257 (E_RNA) where: Base-Base interactions energy: -34.118 where: short stacking energy: -28.434 Base-Backbone interact. energy: -0.554 local terms energy: -70.702842 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: 5.837 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -296.387248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.387248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.439026 (E_RNA) where: Base-Base interactions energy: -174.774 where: short stacking energy: -113.476 Base-Backbone interact. energy: -0.144 local terms energy: -121.520108 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 0.052 (S_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: 456 Temperature: 0.964286 Total energy: -271.357764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.357764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.357764 (E_RNA) where: Base-Base interactions energy: -154.367 where: short stacking energy: -97.174 Base-Backbone interact. energy: -0.015 local terms energy: -116.975511 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -21.209 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -260.180479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.180479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.180479 (E_RNA) where: Base-Base interactions energy: -156.522 where: short stacking energy: -97.622 Base-Backbone interact. energy: -0.711 local terms energy: -102.947467 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -184.349873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.349873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.382938 (E_RNA) where: Base-Base interactions energy: -85.323 where: short stacking energy: -59.432 Base-Backbone interact. energy: 0.499 local terms energy: -99.558449 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -174.441309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.441309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.522891 (E_RNA) where: Base-Base interactions energy: -75.120 where: short stacking energy: -47.680 Base-Backbone interact. energy: -0.640 local terms energy: -98.762814 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: 1.067 Dist. restrs. and SS energy: 0.082 (S_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: 456 Temperature: 1.221429 Total energy: -164.527383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.527383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.527383 (E_RNA) where: Base-Base interactions energy: -73.544 where: short stacking energy: -38.662 Base-Backbone interact. energy: 1.278 local terms energy: -92.261235 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -5.959 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: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -118.815412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.815412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.828416 (E_RNA) where: Base-Base interactions energy: -43.897 where: short stacking energy: -43.897 Base-Backbone interact. energy: -0.207 local terms energy: -78.724648 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -12.020 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: 2.279 Dist. restrs. and SS energy: 4.013 (S_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: 456 Temperature: 1.350000 Total energy: -131.100670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.100670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.789889 (E_RNA) where: Base-Base interactions energy: -51.309 where: short stacking energy: -40.803 Base-Backbone interact. energy: -0.699 local terms energy: -81.781805 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: 3.022 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -297.820205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.820205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.844799 (E_RNA) where: Base-Base interactions energy: -168.224 where: short stacking energy: -106.102 Base-Backbone interact. energy: -0.755 local terms energy: -128.866005 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 0.025 (S_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: 457 Temperature: 0.964286 Total energy: -250.161198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.161198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.161198 (E_RNA) where: Base-Base interactions energy: -136.049 where: short stacking energy: -74.271 Base-Backbone interact. energy: -0.689 local terms energy: -113.422987 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -13.777 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: 5 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -287.235289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.235289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.235289 (E_RNA) where: Base-Base interactions energy: -164.292 where: short stacking energy: -101.072 Base-Backbone interact. energy: 0.211 local terms energy: -123.154466 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -26.953 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -184.163879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.163879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.187767 (E_RNA) where: Base-Base interactions energy: -85.466 where: short stacking energy: -54.104 Base-Backbone interact. energy: -0.363 local terms energy: -98.358613 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -172.867911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.867911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.867911 (E_RNA) where: Base-Base interactions energy: -82.765 where: short stacking energy: -56.084 Base-Backbone interact. energy: -0.147 local terms energy: -89.955627 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -2.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -181.874400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.874400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.966405 (E_RNA) where: Base-Base interactions energy: -98.113 where: short stacking energy: -65.681 Base-Backbone interact. energy: -1.770 local terms energy: -82.083308 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -122.506035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.506035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.524779 (E_RNA) where: Base-Base interactions energy: -35.599 where: short stacking energy: -30.471 Base-Backbone interact. energy: -0.425 local terms energy: -89.500779 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -4.507 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -103.150809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.150809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.849406 (E_RNA) where: Base-Base interactions energy: -36.641 where: short stacking energy: -32.864 Base-Backbone interact. energy: -0.668 local terms energy: -72.540077 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -0.613 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -310.720307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.720307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.756622 (E_RNA) where: Base-Base interactions energy: -171.611 where: short stacking energy: -112.774 Base-Backbone interact. energy: -0.005 local terms energy: -139.140293 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 0.036 (S_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: 458 Temperature: 0.964286 Total energy: -249.540578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.540578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.592540 (E_RNA) where: Base-Base interactions energy: -138.095 where: short stacking energy: -76.006 Base-Backbone interact. energy: -0.418 local terms energy: -111.080257 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 0.052 (S_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: 458 Temperature: 1.028571 Total energy: -267.107639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.107639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.107639 (E_RNA) where: Base-Base interactions energy: -152.187 where: short stacking energy: -91.615 Base-Backbone interact. energy: -0.296 local terms energy: -114.625175 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -29.693 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -221.760444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.760444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.905321 (E_RNA) where: Base-Base interactions energy: -104.011 where: short stacking energy: -74.271 Base-Backbone interact. energy: -0.504 local terms energy: -117.390111 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 0.145 (S_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: 458 Temperature: 1.157143 Total energy: -164.656607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.656607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.698697 (E_RNA) where: Base-Base interactions energy: -80.532 where: short stacking energy: -49.937 Base-Backbone interact. energy: -0.887 local terms energy: -83.279895 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: 1.175 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -164.096837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.096837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.106265 (E_RNA) where: Base-Base interactions energy: -74.259 where: short stacking energy: -46.172 Base-Backbone interact. energy: 0.401 local terms energy: -90.248447 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -6.436 Dist. restrs. and SS energy: 0.009 (S_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: 458 Temperature: 1.285714 Total energy: -123.924851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.924851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.556459 (E_RNA) where: Base-Base interactions energy: -53.847 where: short stacking energy: -45.628 Base-Backbone interact. energy: 0.490 local terms energy: -71.199527 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: 0.088 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -88.917379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.917379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.457786 (E_RNA) where: Base-Base interactions energy: -26.318 where: short stacking energy: -15.549 Base-Backbone interact. energy: 1.373 local terms energy: -66.512228 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: 10.942 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -309.430727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.430727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.564041 (E_RNA) where: Base-Base interactions energy: -170.490 where: short stacking energy: -111.174 Base-Backbone interact. energy: 0.609 local terms energy: -139.682296 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -33.631 Dist. restrs. and SS energy: 0.133 (S_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: 459 Temperature: 0.964286 Total energy: -270.364334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.364334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.364334 (E_RNA) where: Base-Base interactions energy: -149.043 where: short stacking energy: -91.571 Base-Backbone interact. energy: 0.291 local terms energy: -121.612084 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -21.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -260.319004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.319004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.319004 (E_RNA) where: Base-Base interactions energy: -140.885 where: short stacking energy: -73.442 Base-Backbone interact. energy: -0.166 local terms energy: -119.268254 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -194.396546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.396546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.407570 (E_RNA) where: Base-Base interactions energy: -87.271 where: short stacking energy: -64.912 Base-Backbone interact. energy: -0.243 local terms energy: -106.893756 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -11.767 Dist. restrs. and SS energy: 0.011 (S_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: 459 Temperature: 1.157143 Total energy: -153.762369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.762369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.922498 (E_RNA) where: Base-Base interactions energy: -73.560 where: short stacking energy: -36.420 Base-Backbone interact. energy: -0.505 local terms energy: -79.857296 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: 7.798 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -182.361641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.361641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.536832 (E_RNA) where: Base-Base interactions energy: -91.726 where: short stacking energy: -55.472 Base-Backbone interact. energy: -0.685 local terms energy: -90.125847 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -10.391 Dist. restrs. and SS energy: 0.175 (S_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: 459 Temperature: 1.285714 Total energy: -122.813261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.813261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.019414 (E_RNA) where: Base-Base interactions energy: -50.326 where: short stacking energy: -28.748 Base-Backbone interact. energy: -0.157 local terms energy: -73.536408 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: 2.113 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -98.550424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.550424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.943021 (E_RNA) where: Base-Base interactions energy: -28.338 where: short stacking energy: -13.260 Base-Backbone interact. energy: -0.462 local terms energy: -72.143091 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: 10.186 Dist. restrs. and SS energy: 2.393 (S_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: 460 Temperature: 0.900000 Total energy: -298.581879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.581879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.581879 (E_RNA) where: Base-Base interactions energy: -169.203 where: short stacking energy: -109.425 Base-Backbone interact. energy: -0.022 local terms energy: -129.356373 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.964286 Total energy: -288.127884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.127884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.178559 (E_RNA) where: Base-Base interactions energy: -163.136 where: short stacking energy: -102.306 Base-Backbone interact. energy: -0.166 local terms energy: -124.876454 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -28.034 Dist. restrs. and SS energy: 0.051 (S_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: 460 Temperature: 1.028571 Total energy: -263.867693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.867693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.876026 (E_RNA) where: Base-Base interactions energy: -145.677 where: short stacking energy: -83.994 Base-Backbone interact. energy: -0.286 local terms energy: -117.912552 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -15.851 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -205.326858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.326858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.532259 (E_RNA) where: Base-Base interactions energy: -97.794 where: short stacking energy: -76.821 Base-Backbone interact. energy: -0.329 local terms energy: -107.408615 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -162.074229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.074229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.525609 (E_RNA) where: Base-Base interactions energy: -83.334 where: short stacking energy: -52.610 Base-Backbone interact. energy: -0.928 local terms energy: -78.262916 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -142.957977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.957977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.193943 (E_RNA) where: Base-Base interactions energy: -58.110 where: short stacking energy: -32.577 Base-Backbone interact. energy: 1.643 local terms energy: -86.727190 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: 2.935 Dist. restrs. and SS energy: 0.236 (S_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: 460 Temperature: 1.285714 Total energy: -145.402631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.402631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.406541 (E_RNA) where: Base-Base interactions energy: -63.781 where: short stacking energy: -34.254 Base-Backbone interact. energy: -0.632 local terms energy: -80.993655 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -0.114 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -97.950967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.950967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.901765 (E_RNA) where: Base-Base interactions energy: -38.777 where: short stacking energy: -33.498 Base-Backbone interact. energy: -0.369 local terms energy: -60.756144 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -4.850 tors. eta vs tors. theta energy: 1.754 Dist. restrs. and SS energy: 1.951 (S_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: 461 Temperature: 0.900000 Total energy: -298.125753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.125753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.170072 (E_RNA) where: Base-Base interactions energy: -171.197 where: short stacking energy: -109.439 Base-Backbone interact. energy: -0.213 local terms energy: -126.760713 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 0.044 (S_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: 461 Temperature: 0.964286 Total energy: -281.573563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.573563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.573563 (E_RNA) where: Base-Base interactions energy: -153.191 where: short stacking energy: -93.493 Base-Backbone interact. energy: -0.635 local terms energy: -127.747376 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -18.038 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: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -253.414428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.414428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.421879 (E_RNA) where: Base-Base interactions energy: -132.054 where: short stacking energy: -71.357 Base-Backbone interact. energy: -0.870 local terms energy: -120.497935 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -16.379 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -177.244179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.244179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.314351 (E_RNA) where: Base-Base interactions energy: -85.105 where: short stacking energy: -62.568 Base-Backbone interact. energy: 0.561 local terms energy: -92.771060 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -4.168 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -168.379108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.379108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.428167 (E_RNA) where: Base-Base interactions energy: -82.637 where: short stacking energy: -54.348 Base-Backbone interact. energy: -1.245 local terms energy: -84.546344 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -10.342 Dist. restrs. and SS energy: 0.049 (S_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: 461 Temperature: 1.221429 Total energy: -174.242761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.242761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.242761 (E_RNA) where: Base-Base interactions energy: -83.231 where: short stacking energy: -44.679 Base-Backbone interact. energy: -0.607 local terms energy: -90.404859 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -1.709 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: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -139.753812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.753812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.792097 (E_RNA) where: Base-Base interactions energy: -66.982 where: short stacking energy: -37.181 Base-Backbone interact. energy: -0.280 local terms energy: -72.530173 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: 1.817 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -134.228033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.228033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.310595 (E_RNA) where: Base-Base interactions energy: -61.137 where: short stacking energy: -38.043 Base-Backbone interact. energy: -0.468 local terms energy: -72.705105 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: 1.562 Dist. restrs. and SS energy: 0.083 (S_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: 462 Temperature: 0.900000 Total energy: -287.466900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.466900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.481475 (E_RNA) where: Base-Base interactions energy: -160.722 where: short stacking energy: -103.825 Base-Backbone interact. energy: -0.775 local terms energy: -125.984895 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -25.446 Dist. restrs. and SS energy: 0.015 (S_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: 462 Temperature: 0.964286 Total energy: -273.362509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.362509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.396222 (E_RNA) where: Base-Base interactions energy: -155.586 where: short stacking energy: -103.500 Base-Backbone interact. energy: -0.117 local terms energy: -117.692544 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 0.034 (S_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: 462 Temperature: 1.028571 Total energy: -248.608437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.608437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.608437 (E_RNA) where: Base-Base interactions energy: -147.212 where: short stacking energy: -85.167 Base-Backbone interact. energy: -0.256 local terms energy: -101.139978 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -15.355 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: 462 Temperature: 1.092857 Total energy: -185.890452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.890452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.911914 (E_RNA) where: Base-Base interactions energy: -96.338 where: short stacking energy: -56.013 Base-Backbone interact. energy: -0.567 local terms energy: -89.006237 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -9.056 Dist. restrs. and SS energy: 0.021 (S_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: 462 Temperature: 1.157143 Total energy: -177.942934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.942934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.952817 (E_RNA) where: Base-Base interactions energy: -81.211 where: short stacking energy: -52.312 Base-Backbone interact. energy: -0.452 local terms energy: -96.290397 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -5.556 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -156.685967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.685967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.695978 (E_RNA) where: Base-Base interactions energy: -67.672 where: short stacking energy: -41.807 Base-Backbone interact. energy: -0.643 local terms energy: -88.381037 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -3.787 Dist. restrs. and SS energy: 0.010 (S_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: 462 Temperature: 1.285714 Total energy: -151.079324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.079324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.079324 (E_RNA) where: Base-Base interactions energy: -65.689 where: short stacking energy: -39.991 Base-Backbone interact. energy: 1.033 local terms energy: -86.422487 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -2.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -130.986232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.986232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.986232 (E_RNA) where: Base-Base interactions energy: -52.048 where: short stacking energy: -30.330 Base-Backbone interact. energy: -0.347 local terms energy: -78.590478 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: 0.919 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -294.345325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.345325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.359568 (E_RNA) where: Base-Base interactions energy: -166.724 where: short stacking energy: -106.239 Base-Backbone interact. energy: 0.890 local terms energy: -128.525586 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 0.014 (S_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: 463 Temperature: 0.964286 Total energy: -266.770328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.770328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.904570 (E_RNA) where: Base-Base interactions energy: -145.289 where: short stacking energy: -81.140 Base-Backbone interact. energy: -0.538 local terms energy: -121.077669 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.134 (S_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: 463 Temperature: 1.028571 Total energy: -252.276240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.276240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.276240 (E_RNA) where: Base-Base interactions energy: -145.368 where: short stacking energy: -88.151 Base-Backbone interact. energy: -0.173 local terms energy: -106.735384 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -204.529316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.529316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.837542 (E_RNA) where: Base-Base interactions energy: -102.008 where: short stacking energy: -57.572 Base-Backbone interact. energy: -0.256 local terms energy: -102.572964 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -2.434 Dist. restrs. and SS energy: 0.308 (S_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: 463 Temperature: 1.157143 Total energy: -187.108793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.108793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.134068 (E_RNA) where: Base-Base interactions energy: -86.855 where: short stacking energy: -54.965 Base-Backbone interact. energy: -0.507 local terms energy: -99.771896 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 0.025 (S_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: 463 Temperature: 1.221429 Total energy: -163.365339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.365339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.699702 (E_RNA) where: Base-Base interactions energy: -70.641 where: short stacking energy: -46.885 Base-Backbone interact. energy: -0.513 local terms energy: -92.546179 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -2.083 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -147.521821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.521821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.546999 (E_RNA) where: Base-Base interactions energy: -64.385 where: short stacking energy: -30.178 Base-Backbone interact. energy: -0.453 local terms energy: -82.708838 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -0.776 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -114.067784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.067784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.231988 (E_RNA) where: Base-Base interactions energy: -41.043 where: short stacking energy: -26.899 Base-Backbone interact. energy: -0.106 local terms energy: -74.082471 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: 3.436 Dist. restrs. and SS energy: 1.164 (S_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: 464 Temperature: 0.900000 Total energy: -299.370271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.370271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.447474 (E_RNA) where: Base-Base interactions energy: -168.508 where: short stacking energy: -101.127 Base-Backbone interact. energy: -0.238 local terms energy: -130.700847 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 0.077 (S_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: 464 Temperature: 0.964286 Total energy: -278.570598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.570598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.717816 (E_RNA) where: Base-Base interactions energy: -159.006 where: short stacking energy: -90.496 Base-Backbone interact. energy: -0.424 local terms energy: -119.288257 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -269.621255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.621255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.842848 (E_RNA) where: Base-Base interactions energy: -150.488 where: short stacking energy: -91.542 Base-Backbone interact. energy: -0.038 local terms energy: -119.316359 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -168.392532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.392532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.442417 (E_RNA) where: Base-Base interactions energy: -75.730 where: short stacking energy: -56.300 Base-Backbone interact. energy: -0.456 local terms energy: -92.256336 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -4.791 Dist. restrs. and SS energy: 0.050 (S_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: 464 Temperature: 1.157143 Total energy: -163.981821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.981821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.981821 (E_RNA) where: Base-Base interactions energy: -64.984 where: short stacking energy: -44.568 Base-Backbone interact. energy: -0.459 local terms energy: -98.538342 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -19.527 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: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -150.613175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.613175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.657408 (E_RNA) where: Base-Base interactions energy: -63.330 where: short stacking energy: -37.823 Base-Backbone interact. energy: -0.060 local terms energy: -87.267904 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -141.305037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.305037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.305037 (E_RNA) where: Base-Base interactions energy: -49.068 where: short stacking energy: -26.590 Base-Backbone interact. energy: -0.219 local terms energy: -92.018338 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -3.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -106.238149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.238149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.295247 (E_RNA) where: Base-Base interactions energy: -31.919 where: short stacking energy: -30.201 Base-Backbone interact. energy: 1.022 local terms energy: -77.398299 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 2.057 (S_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: 465 Temperature: 0.900000 Total energy: -289.237334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.237334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.238244 (E_RNA) where: Base-Base interactions energy: -171.436 where: short stacking energy: -105.635 Base-Backbone interact. energy: -0.097 local terms energy: -117.704622 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.001 (S_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: 465 Temperature: 0.964286 Total energy: -277.400690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.400690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.400690 (E_RNA) where: Base-Base interactions energy: -154.225 where: short stacking energy: -86.514 Base-Backbone interact. energy: -0.197 local terms energy: -122.978478 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -17.212 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -260.388421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.388421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.388421 (E_RNA) where: Base-Base interactions energy: -147.324 where: short stacking energy: -88.061 Base-Backbone interact. energy: -0.114 local terms energy: -112.951022 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -185.833983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.833983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.929658 (E_RNA) where: Base-Base interactions energy: -83.739 where: short stacking energy: -62.080 Base-Backbone interact. energy: -0.135 local terms energy: -102.055286 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -13.233 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -173.011584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.011584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.011584 (E_RNA) where: Base-Base interactions energy: -78.642 where: short stacking energy: -51.678 Base-Backbone interact. energy: 0.147 local terms energy: -94.516607 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -8.346 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: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -150.183624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.183624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.343739 (E_RNA) where: Base-Base interactions energy: -58.967 where: short stacking energy: -31.770 Base-Backbone interact. energy: -1.519 local terms energy: -89.857696 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -1.467 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -166.855602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.855602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.920942 (E_RNA) where: Base-Base interactions energy: -81.750 where: short stacking energy: -62.559 Base-Backbone interact. energy: -0.213 local terms energy: -84.958233 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -9.098 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -110.925765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.925765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.049675 (E_RNA) where: Base-Base interactions energy: -44.742 where: short stacking energy: -36.469 Base-Backbone interact. energy: -0.638 local terms energy: -67.669382 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: 1.747 Dist. restrs. and SS energy: 2.124 (S_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: 466 Temperature: 0.900000 Total energy: -287.681559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.681559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.681559 (E_RNA) where: Base-Base interactions energy: -163.819 where: short stacking energy: -90.030 Base-Backbone interact. energy: 1.099 local terms energy: -124.962116 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -292.764464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.764464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.764464 (E_RNA) where: Base-Base interactions energy: -169.734 where: short stacking energy: -111.083 Base-Backbone interact. energy: -0.290 local terms energy: -122.740492 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -256.996781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.996781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.000351 (E_RNA) where: Base-Base interactions energy: -141.568 where: short stacking energy: -83.498 Base-Backbone interact. energy: -0.116 local terms energy: -115.315977 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -172.680296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.680296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.680296 (E_RNA) where: Base-Base interactions energy: -72.451 where: short stacking energy: -46.622 Base-Backbone interact. energy: -0.381 local terms energy: -99.848284 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -217.493115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.493115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.535935 (E_RNA) where: Base-Base interactions energy: -112.058 where: short stacking energy: -80.426 Base-Backbone interact. energy: -0.009 local terms energy: -105.468886 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -12.278 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -163.144430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.144430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.343640 (E_RNA) where: Base-Base interactions energy: -70.238 where: short stacking energy: -44.519 Base-Backbone interact. energy: -0.414 local terms energy: -92.692118 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -165.790309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.790309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.855650 (E_RNA) where: Base-Base interactions energy: -80.069 where: short stacking energy: -60.879 Base-Backbone interact. energy: -0.213 local terms energy: -85.573384 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -112.393366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.393366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.274941 (E_RNA) where: Base-Base interactions energy: -42.893 where: short stacking energy: -39.657 Base-Backbone interact. energy: 0.099 local terms energy: -73.481036 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -2.137 Dist. restrs. and SS energy: 3.882 (S_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: 467 Temperature: 0.900000 Total energy: -292.919158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.919158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.919158 (E_RNA) where: Base-Base interactions energy: -170.636 where: short stacking energy: -90.062 Base-Backbone interact. energy: -0.333 local terms energy: -121.950460 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -18.617 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -298.270396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.270396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.307879 (E_RNA) where: Base-Base interactions energy: -173.961 where: short stacking energy: -111.784 Base-Backbone interact. energy: -0.156 local terms energy: -124.191269 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 0.037 (S_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: 467 Temperature: 1.028571 Total energy: -257.706292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.706292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.761493 (E_RNA) where: Base-Base interactions energy: -148.962 where: short stacking energy: -88.790 Base-Backbone interact. energy: -0.279 local terms energy: -108.520177 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -207.518567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.518567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.608066 (E_RNA) where: Base-Base interactions energy: -100.672 where: short stacking energy: -71.209 Base-Backbone interact. energy: -0.472 local terms energy: -106.464481 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 0.089 (S_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: 467 Temperature: 1.157143 Total energy: -171.419905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.419905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.502645 (E_RNA) where: Base-Base interactions energy: -81.087 where: short stacking energy: -51.758 Base-Backbone interact. energy: -0.388 local terms energy: -90.027674 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: 0.541 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -151.835859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.835859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.869760 (E_RNA) where: Base-Base interactions energy: -72.276 where: short stacking energy: -38.691 Base-Backbone interact. energy: -0.814 local terms energy: -78.780031 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -3.599 Dist. restrs. and SS energy: 0.034 (S_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: 467 Temperature: 1.285714 Total energy: -143.980728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.980728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.002734 (E_RNA) where: Base-Base interactions energy: -67.630 where: short stacking energy: -45.258 Base-Backbone interact. energy: 1.140 local terms energy: -77.513060 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -1.670 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -105.426936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.426936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.965289 (E_RNA) where: Base-Base interactions energy: -37.171 where: short stacking energy: -34.381 Base-Backbone interact. energy: -0.442 local terms energy: -72.352853 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -0.439 Dist. restrs. and SS energy: 4.538 (S_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: 468 Temperature: 0.900000 Total energy: -324.152851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.152851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.263875 (E_RNA) where: Base-Base interactions energy: -181.309 where: short stacking energy: -117.012 Base-Backbone interact. energy: -0.085 local terms energy: -142.869404 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 0.111 (S_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: 468 Temperature: 0.964286 Total energy: -292.418779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.418779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.418779 (E_RNA) where: Base-Base interactions energy: -175.795 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.148 local terms energy: -116.476384 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -16.187 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: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -263.674708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.674708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.674708 (E_RNA) where: Base-Base interactions energy: -151.527 where: short stacking energy: -91.583 Base-Backbone interact. energy: -0.310 local terms energy: -111.837625 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -24.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -205.438210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.438210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.492379 (E_RNA) where: Base-Base interactions energy: -107.807 where: short stacking energy: -76.406 Base-Backbone interact. energy: -0.302 local terms energy: -97.383261 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.054 (S_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: 468 Temperature: 1.157143 Total energy: -164.443669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.443669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.513368 (E_RNA) where: Base-Base interactions energy: -76.878 where: short stacking energy: -57.215 Base-Backbone interact. energy: -0.225 local terms energy: -87.409626 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -7.911 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.221429 Total energy: -176.425357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.425357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.436260 (E_RNA) where: Base-Base interactions energy: -74.808 where: short stacking energy: -45.901 Base-Backbone interact. energy: -0.467 local terms energy: -101.162038 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -10.821 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -136.083691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.083691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.101421 (E_RNA) where: Base-Base interactions energy: -64.348 where: short stacking energy: -42.178 Base-Backbone interact. energy: -0.273 local terms energy: -71.480534 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: 2.831 Dist. restrs. and SS energy: 0.018 (S_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: 468 Temperature: 1.350000 Total energy: -129.617547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.617547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.683094 (E_RNA) where: Base-Base interactions energy: -46.230 where: short stacking energy: -24.639 Base-Backbone interact. energy: 1.847 local terms energy: -85.300198 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -4.001 tors. eta vs tors. theta energy: -0.985 Dist. restrs. and SS energy: 0.066 (S_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: 469 Temperature: 0.900000 Total energy: -334.507786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.507786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.507786 (E_RNA) where: Base-Base interactions energy: -197.142 where: short stacking energy: -130.503 Base-Backbone interact. energy: -0.140 local terms energy: -137.224998 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.964286 Total energy: -280.399202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.399202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.399202 (E_RNA) where: Base-Base interactions energy: -164.748 where: short stacking energy: -96.507 Base-Backbone interact. energy: 1.764 local terms energy: -117.415915 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -21.983 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -270.752714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.752714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.752714 (E_RNA) where: Base-Base interactions energy: -158.324 where: short stacking energy: -97.832 Base-Backbone interact. energy: -0.577 local terms energy: -111.852097 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -24.235 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: 4 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -202.741703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.741703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.766024 (E_RNA) where: Base-Base interactions energy: -106.878 where: short stacking energy: -66.530 Base-Backbone interact. energy: -0.210 local terms energy: -95.677580 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -12.518 Dist. restrs. and SS energy: 0.024 (S_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: 469 Temperature: 1.157143 Total energy: -171.981081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.981081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.028102 (E_RNA) where: Base-Base interactions energy: -79.419 where: short stacking energy: -55.349 Base-Backbone interact. energy: -0.335 local terms energy: -92.273966 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -9.709 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -168.901327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.901327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.901327 (E_RNA) where: Base-Base interactions energy: -66.976 where: short stacking energy: -44.570 Base-Backbone interact. energy: 0.212 local terms energy: -102.137093 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -17.890 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: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -109.885174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.885174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.039810 (E_RNA) where: Base-Base interactions energy: -37.808 where: short stacking energy: -23.468 Base-Backbone interact. energy: 4.407 local terms energy: -76.639238 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: 7.972 Dist. restrs. and SS energy: 0.155 (S_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: 469 Temperature: 1.350000 Total energy: -107.377384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.377384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.044309 (E_RNA) where: Base-Base interactions energy: -37.695 where: short stacking energy: -38.395 Base-Backbone interact. energy: -1.893 local terms energy: -72.455966 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: 3.698 Dist. restrs. and SS energy: 4.667 (S_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: 470 Temperature: 0.900000 Total energy: -327.987691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.987691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.009952 (E_RNA) where: Base-Base interactions energy: -195.263 where: short stacking energy: -121.533 Base-Backbone interact. energy: -0.251 local terms energy: -132.495963 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 0.022 (S_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: 470 Temperature: 0.964286 Total energy: -262.569922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.569922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.569922 (E_RNA) where: Base-Base interactions energy: -142.409 where: short stacking energy: -77.807 Base-Backbone interact. energy: -0.035 local terms energy: -120.125587 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -16.010 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -275.188298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.188298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.188298 (E_RNA) where: Base-Base interactions energy: -156.957 where: short stacking energy: -92.227 Base-Backbone interact. energy: -0.172 local terms energy: -118.059591 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -25.899 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: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -217.847195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.847195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.898240 (E_RNA) where: Base-Base interactions energy: -117.414 where: short stacking energy: -67.209 Base-Backbone interact. energy: -0.038 local terms energy: -100.447123 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -14.230 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -169.696367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.696367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.696367 (E_RNA) where: Base-Base interactions energy: -71.299 where: short stacking energy: -46.839 Base-Backbone interact. energy: -0.311 local terms energy: -98.085761 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -14.681 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: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -169.809564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.809564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.940699 (E_RNA) where: Base-Base interactions energy: -78.023 where: short stacking energy: -54.726 Base-Backbone interact. energy: 1.481 local terms energy: -93.398706 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -3.996 Dist. restrs. and SS energy: 0.131 (S_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: 470 Temperature: 1.285714 Total energy: -126.820029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.820029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.339654 (E_RNA) where: Base-Base interactions energy: -61.662 where: short stacking energy: -51.385 Base-Backbone interact. energy: -1.215 local terms energy: -69.462401 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -1.788 tors. eta vs tors. theta energy: -7.249 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -93.694590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.694590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.218053 (E_RNA) where: Base-Base interactions energy: -38.648 where: short stacking energy: -25.857 Base-Backbone interact. energy: -1.261 local terms energy: -56.309825 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: 6.438 Dist. restrs. and SS energy: 2.523 (S_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: 471 Temperature: 0.900000 Total energy: -306.648988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.648988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.649793 (E_RNA) where: Base-Base interactions energy: -172.869 where: short stacking energy: -113.197 Base-Backbone interact. energy: -0.769 local terms energy: -133.012175 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -273.628023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.628023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.628023 (E_RNA) where: Base-Base interactions energy: -140.367 where: short stacking energy: -88.398 Base-Backbone interact. energy: -0.071 local terms energy: -133.189780 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -28.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -258.370552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.370552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.370552 (E_RNA) where: Base-Base interactions energy: -154.973 where: short stacking energy: -85.235 Base-Backbone interact. energy: -0.385 local terms energy: -103.012909 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -18.148 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -199.696100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.696100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.063581 (E_RNA) where: Base-Base interactions energy: -101.145 where: short stacking energy: -76.192 Base-Backbone interact. energy: -0.244 local terms energy: -98.674862 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -161.269834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.269834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.444078 (E_RNA) where: Base-Base interactions energy: -71.476 where: short stacking energy: -46.680 Base-Backbone interact. energy: -0.568 local terms energy: -89.400826 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -6.555 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -170.198593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.198593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.198593 (E_RNA) where: Base-Base interactions energy: -79.057 where: short stacking energy: -49.530 Base-Backbone interact. energy: 0.579 local terms energy: -91.720495 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -19.134 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: 7 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -110.328542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.328542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.167495 (E_RNA) where: Base-Base interactions energy: -49.089 where: short stacking energy: -45.338 Base-Backbone interact. energy: -0.633 local terms energy: -63.445727 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -2.543 tors. eta vs tors. theta energy: 3.226 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -87.915383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.915383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.582603 (E_RNA) where: Base-Base interactions energy: -24.358 where: short stacking energy: -19.025 Base-Backbone interact. energy: -1.479 local terms energy: -66.745224 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: 6.902 Dist. restrs. and SS energy: 4.667 (S_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: 472 Temperature: 0.900000 Total energy: -308.611401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.611401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.611401 (E_RNA) where: Base-Base interactions energy: -179.234 where: short stacking energy: -119.178 Base-Backbone interact. energy: -0.274 local terms energy: -129.103160 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -29.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -266.433482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.433482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.433482 (E_RNA) where: Base-Base interactions energy: -147.176 where: short stacking energy: -87.415 Base-Backbone interact. energy: -0.146 local terms energy: -119.111325 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -25.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -258.702880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.702880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.710298 (E_RNA) where: Base-Base interactions energy: -139.352 where: short stacking energy: -77.647 Base-Backbone interact. energy: -1.198 local terms energy: -118.161046 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -202.830085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.830085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.830085 (E_RNA) where: Base-Base interactions energy: -113.823 where: short stacking energy: -56.556 Base-Backbone interact. energy: -0.745 local terms energy: -88.261454 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -4.748 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: 3 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -154.048262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.048262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.172581 (E_RNA) where: Base-Base interactions energy: -66.857 where: short stacking energy: -38.760 Base-Backbone interact. energy: -0.325 local terms energy: -86.990236 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -154.557906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.557906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.557906 (E_RNA) where: Base-Base interactions energy: -72.876 where: short stacking energy: -37.342 Base-Backbone interact. energy: -1.191 local terms energy: -80.490482 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -110.270514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.270514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.323106 (E_RNA) where: Base-Base interactions energy: -34.110 where: short stacking energy: -18.169 Base-Backbone interact. energy: -0.911 local terms energy: -77.301793 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: 12.880 Dist. restrs. and SS energy: 2.053 (S_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: 472 Temperature: 1.350000 Total energy: -117.642680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.642680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.328686 (E_RNA) where: Base-Base interactions energy: -40.552 where: short stacking energy: -40.174 Base-Backbone interact. energy: -0.576 local terms energy: -78.200889 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: 0.971 Dist. restrs. and SS energy: 1.686 (S_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: 473 Temperature: 0.900000 Total energy: -311.809471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.809471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.941742 (E_RNA) where: Base-Base interactions energy: -181.531 where: short stacking energy: -101.936 Base-Backbone interact. energy: -0.233 local terms energy: -130.177017 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 0.132 (S_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: 473 Temperature: 0.964286 Total energy: -272.224586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.224586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.310197 (E_RNA) where: Base-Base interactions energy: -145.558 where: short stacking energy: -90.630 Base-Backbone interact. energy: 0.249 local terms energy: -127.001566 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 0.086 (S_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: 473 Temperature: 1.028571 Total energy: -270.749476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.749476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.785847 (E_RNA) where: Base-Base interactions energy: -145.684 where: short stacking energy: -86.434 Base-Backbone interact. energy: -0.584 local terms energy: -124.517441 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -213.479531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.479531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.528698 (E_RNA) where: Base-Base interactions energy: -118.659 where: short stacking energy: -60.178 Base-Backbone interact. energy: -0.228 local terms energy: -94.641434 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -4.185 Dist. restrs. and SS energy: 0.049 (S_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: 473 Temperature: 1.157143 Total energy: -158.229984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.229984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.337489 (E_RNA) where: Base-Base interactions energy: -63.927 where: short stacking energy: -46.456 Base-Backbone interact. energy: -0.157 local terms energy: -94.253638 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -4.216 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -166.457400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.457400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.499617 (E_RNA) where: Base-Base interactions energy: -76.455 where: short stacking energy: -52.469 Base-Backbone interact. energy: 2.532 local terms energy: -92.576933 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -132.681042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.681042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.799181 (E_RNA) where: Base-Base interactions energy: -60.571 where: short stacking energy: -39.541 Base-Backbone interact. energy: 1.599 local terms energy: -73.827515 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: 3.460 Dist. restrs. and SS energy: 0.118 (S_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: 473 Temperature: 1.350000 Total energy: -128.147071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.147071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.975396 (E_RNA) where: Base-Base interactions energy: -57.857 where: short stacking energy: -44.418 Base-Backbone interact. energy: 0.258 local terms energy: -71.376857 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: 0.098 Dist. restrs. and SS energy: 0.828 (S_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: 474 Temperature: 0.900000 Total energy: -317.319291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.319291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.480181 (E_RNA) where: Base-Base interactions energy: -183.703 where: short stacking energy: -120.990 Base-Backbone interact. energy: 2.022 local terms energy: -135.798410 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -276.179038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.179038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.179038 (E_RNA) where: Base-Base interactions energy: -140.605 where: short stacking energy: -82.270 Base-Backbone interact. energy: -0.065 local terms energy: -135.508993 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -25.299 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: 5 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -264.936938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.936938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.936938 (E_RNA) where: Base-Base interactions energy: -149.350 where: short stacking energy: -89.767 Base-Backbone interact. energy: 2.789 local terms energy: -118.375848 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -18.089 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: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -183.451366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.451366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.528547 (E_RNA) where: Base-Base interactions energy: -96.272 where: short stacking energy: -48.989 Base-Backbone interact. energy: -0.504 local terms energy: -86.752100 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.077 (S_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: 474 Temperature: 1.157143 Total energy: -171.524789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.524789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.524789 (E_RNA) where: Base-Base interactions energy: -81.430 where: short stacking energy: -51.890 Base-Backbone interact. energy: 1.425 local terms energy: -91.520330 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -17.626 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: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -168.713841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.713841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.020898 (E_RNA) where: Base-Base interactions energy: -73.179 where: short stacking energy: -52.218 Base-Backbone interact. energy: -0.418 local terms energy: -95.424368 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -11.639 Dist. restrs. and SS energy: 0.307 (S_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: 474 Temperature: 1.285714 Total energy: -127.228523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.228523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.939436 (E_RNA) where: Base-Base interactions energy: -55.142 where: short stacking energy: -50.395 Base-Backbone interact. energy: 2.532 local terms energy: -79.329556 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: 0.167 Dist. restrs. and SS energy: 4.711 (S_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: 474 Temperature: 1.350000 Total energy: -148.977968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.977968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.977968 (E_RNA) where: Base-Base interactions energy: -81.638 where: short stacking energy: -48.622 Base-Backbone interact. energy: -1.720 local terms energy: -65.619919 where: bonds (distance) C4'-P energy: -10.813 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -8.078 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: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -318.637134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.637134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.637134 (E_RNA) where: Base-Base interactions energy: -182.291 where: short stacking energy: -121.815 Base-Backbone interact. energy: -0.321 local terms energy: -136.024906 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -33.008 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: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -285.584430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.584430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.634009 (E_RNA) where: Base-Base interactions energy: -169.689 where: short stacking energy: -110.608 Base-Backbone interact. energy: -0.025 local terms energy: -115.920234 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 0.050 (S_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: 475 Temperature: 1.028571 Total energy: -240.435909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.435909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.435909 (E_RNA) where: Base-Base interactions energy: -135.299 where: short stacking energy: -70.609 Base-Backbone interact. energy: -0.263 local terms energy: -104.874061 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -13.945 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -194.768016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.768016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.768016 (E_RNA) where: Base-Base interactions energy: -99.814 where: short stacking energy: -52.223 Base-Backbone interact. energy: 0.774 local terms energy: -95.727656 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -2.523 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: 3 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -172.068705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.068705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.284129 (E_RNA) where: Base-Base interactions energy: -74.418 where: short stacking energy: -54.465 Base-Backbone interact. energy: -0.397 local terms energy: -97.468489 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -177.877060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.877060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.930937 (E_RNA) where: Base-Base interactions energy: -80.461 where: short stacking energy: -60.765 Base-Backbone interact. energy: -0.065 local terms energy: -97.405088 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -13.418 Dist. restrs. and SS energy: 0.054 (S_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: 475 Temperature: 1.285714 Total energy: -132.012069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.012069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.401070 (E_RNA) where: Base-Base interactions energy: -57.307 where: short stacking energy: -46.856 Base-Backbone interact. energy: -0.300 local terms energy: -75.793950 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -4.114 tors. eta vs tors. theta energy: -1.275 Dist. restrs. and SS energy: 1.389 (S_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: 475 Temperature: 1.350000 Total energy: -143.136303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.136303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.136303 (E_RNA) where: Base-Base interactions energy: -57.926 where: short stacking energy: -34.090 Base-Backbone interact. energy: -0.243 local terms energy: -84.967553 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -292.492985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.492985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.505095 (E_RNA) where: Base-Base interactions energy: -159.464 where: short stacking energy: -109.904 Base-Backbone interact. energy: -0.096 local terms energy: -132.945360 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 0.012 (S_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: 476 Temperature: 0.964286 Total energy: -305.082948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.082948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.266200 (E_RNA) where: Base-Base interactions energy: -171.558 where: short stacking energy: -108.341 Base-Backbone interact. energy: -0.239 local terms energy: -133.469234 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.183 (S_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: 476 Temperature: 1.028571 Total energy: -237.030876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.030876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.030876 (E_RNA) where: Base-Base interactions energy: -120.099 where: short stacking energy: -69.291 Base-Backbone interact. energy: -0.558 local terms energy: -116.373799 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -17.417 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -203.512931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.512931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.530173 (E_RNA) where: Base-Base interactions energy: -114.829 where: short stacking energy: -67.209 Base-Backbone interact. energy: -0.350 local terms energy: -88.351816 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.017 (S_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: 476 Temperature: 1.157143 Total energy: -176.431389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.431389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.431389 (E_RNA) where: Base-Base interactions energy: -83.803 where: short stacking energy: -59.982 Base-Backbone interact. energy: -0.309 local terms energy: -92.319709 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -5.950 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: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -160.871890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.871890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.871890 (E_RNA) where: Base-Base interactions energy: -72.227 where: short stacking energy: -48.830 Base-Backbone interact. energy: -1.043 local terms energy: -87.601353 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -15.037 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: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -183.085444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.085444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.085444 (E_RNA) where: Base-Base interactions energy: -83.674 where: short stacking energy: -51.127 Base-Backbone interact. energy: 0.177 local terms energy: -99.588359 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -6.478 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: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -111.726726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.726726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.149710 (E_RNA) where: Base-Base interactions energy: -35.152 where: short stacking energy: -31.207 Base-Backbone interact. energy: 0.781 local terms energy: -80.779389 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: 2.572 Dist. restrs. and SS energy: 3.423 (S_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: 477 Temperature: 0.900000 Total energy: -295.774883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.774883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.774883 (E_RNA) where: Base-Base interactions energy: -162.594 where: short stacking energy: -108.771 Base-Backbone interact. energy: -0.077 local terms energy: -133.103418 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -301.622172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.622172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.642843 (E_RNA) where: Base-Base interactions energy: -169.148 where: short stacking energy: -103.885 Base-Backbone interact. energy: -0.293 local terms energy: -132.202422 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 0.021 (S_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: 477 Temperature: 1.028571 Total energy: -278.147828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.147828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.147828 (E_RNA) where: Base-Base interactions energy: -158.885 where: short stacking energy: -97.338 Base-Backbone interact. energy: -1.315 local terms energy: -117.948067 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -28.302 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: 477 Temperature: 1.092857 Total energy: -185.492709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.492709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.499829 (E_RNA) where: Base-Base interactions energy: -93.509 where: short stacking energy: -64.768 Base-Backbone interact. energy: -0.074 local terms energy: -91.916512 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -3.420 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -201.489531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.489531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.489531 (E_RNA) where: Base-Base interactions energy: -106.167 where: short stacking energy: -58.032 Base-Backbone interact. energy: -0.154 local terms energy: -95.168196 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -10.639 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: 8 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -169.552206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.552206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.560316 (E_RNA) where: Base-Base interactions energy: -79.797 where: short stacking energy: -40.959 Base-Backbone interact. energy: 0.205 local terms energy: -89.968349 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -158.578645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.578645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.684753 (E_RNA) where: Base-Base interactions energy: -66.648 where: short stacking energy: -42.104 Base-Backbone interact. energy: -0.300 local terms energy: -91.736963 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.106 (S_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: 477 Temperature: 1.350000 Total energy: -123.702350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.702350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.162909 (E_RNA) where: Base-Base interactions energy: -49.448 where: short stacking energy: -37.665 Base-Backbone interact. energy: -0.706 local terms energy: -75.009173 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -0.036 Dist. restrs. and SS energy: 1.461 (S_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: 478 Temperature: 0.900000 Total energy: -307.531599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.531599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.554661 (E_RNA) where: Base-Base interactions energy: -178.571 where: short stacking energy: -116.255 Base-Backbone interact. energy: -0.153 local terms energy: -128.830782 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -31.178 Dist. restrs. and SS energy: 0.023 (S_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: 478 Temperature: 0.964286 Total energy: -284.565521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.565521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.583076 (E_RNA) where: Base-Base interactions energy: -159.049 where: short stacking energy: -98.448 Base-Backbone interact. energy: -0.025 local terms energy: -125.509818 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.018 (S_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: 478 Temperature: 1.028571 Total energy: -283.218989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.218989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.476950 (E_RNA) where: Base-Base interactions energy: -165.972 where: short stacking energy: -104.179 Base-Backbone interact. energy: -0.603 local terms energy: -116.901310 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 0.258 (S_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: 478 Temperature: 1.092857 Total energy: -214.628766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.628766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.648140 (E_RNA) where: Base-Base interactions energy: -112.518 where: short stacking energy: -67.706 Base-Backbone interact. energy: -0.899 local terms energy: -101.231769 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -11.049 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -186.171840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.171840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.171840 (E_RNA) where: Base-Base interactions energy: -89.558 where: short stacking energy: -44.057 Base-Backbone interact. energy: 2.178 local terms energy: -98.792056 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -7.842 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: 4 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -178.871219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.871219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.066249 (E_RNA) where: Base-Base interactions energy: -84.387 where: short stacking energy: -59.946 Base-Backbone interact. energy: 0.443 local terms energy: -95.122669 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -5.529 Dist. restrs. and SS energy: 0.195 (S_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: 478 Temperature: 1.285714 Total energy: -141.582283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.582283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.920891 (E_RNA) where: Base-Base interactions energy: -67.477 where: short stacking energy: -44.373 Base-Backbone interact. energy: 1.841 local terms energy: -77.285014 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -139.257185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.257185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.650195 (E_RNA) where: Base-Base interactions energy: -64.322 where: short stacking energy: -44.753 Base-Backbone interact. energy: 1.914 local terms energy: -77.241995 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -6.997 Dist. restrs. and SS energy: 0.393 (S_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: 479 Temperature: 0.900000 Total energy: -310.161414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.161414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.186441 (E_RNA) where: Base-Base interactions energy: -177.476 where: short stacking energy: -112.907 Base-Backbone interact. energy: -0.671 local terms energy: -132.039541 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.964286 Total energy: -289.698684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.698684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.767462 (E_RNA) where: Base-Base interactions energy: -158.729 where: short stacking energy: -98.876 Base-Backbone interact. energy: -0.182 local terms energy: -130.856115 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -23.875 Dist. restrs. and SS energy: 0.069 (S_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: 479 Temperature: 1.028571 Total energy: -281.073211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.073211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.101368 (E_RNA) where: Base-Base interactions energy: -159.140 where: short stacking energy: -90.144 Base-Backbone interact. energy: 0.091 local terms energy: -122.052793 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -20.809 Dist. restrs. and SS energy: 0.028 (S_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: 479 Temperature: 1.092857 Total energy: -216.297802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.297802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.297802 (E_RNA) where: Base-Base interactions energy: -112.929 where: short stacking energy: -72.433 Base-Backbone interact. energy: 0.768 local terms energy: -104.136364 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -21.221 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: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -194.143160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.143160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.239035 (E_RNA) where: Base-Base interactions energy: -99.789 where: short stacking energy: -71.849 Base-Backbone interact. energy: 0.990 local terms energy: -95.439829 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -14.756 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -174.163945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.163945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.163945 (E_RNA) where: Base-Base interactions energy: -77.566 where: short stacking energy: -42.656 Base-Backbone interact. energy: -0.266 local terms energy: -96.331587 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -4.693 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: 7 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -131.725322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.725322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.333330 (E_RNA) where: Base-Base interactions energy: -41.233 where: short stacking energy: -31.617 Base-Backbone interact. energy: -0.238 local terms energy: -91.862560 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -1.000 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -140.342383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.342383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.432302 (E_RNA) where: Base-Base interactions energy: -50.392 where: short stacking energy: -33.060 Base-Backbone interact. energy: -0.368 local terms energy: -89.672420 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -6.825 Dist. restrs. and SS energy: 0.090 (S_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: 480 Temperature: 0.900000 Total energy: -325.519952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.519952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.525715 (E_RNA) where: Base-Base interactions energy: -187.497 where: short stacking energy: -122.450 Base-Backbone interact. energy: -0.176 local terms energy: -137.852248 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 0.006 (S_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: 480 Temperature: 0.964286 Total energy: -274.882148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.882148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.957731 (E_RNA) where: Base-Base interactions energy: -155.534 where: short stacking energy: -99.361 Base-Backbone interact. energy: -0.126 local terms energy: -119.297792 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 0.076 (S_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: 480 Temperature: 1.028571 Total energy: -270.010573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.010573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.010573 (E_RNA) where: Base-Base interactions energy: -155.543 where: short stacking energy: -88.848 Base-Backbone interact. energy: -0.418 local terms energy: -114.050066 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -17.320 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: 6 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -197.203282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.203282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.216693 (E_RNA) where: Base-Base interactions energy: -98.321 where: short stacking energy: -53.794 Base-Backbone interact. energy: -0.455 local terms energy: -98.440420 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -179.746660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.746660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.803746 (E_RNA) where: Base-Base interactions energy: -84.113 where: short stacking energy: -57.577 Base-Backbone interact. energy: 0.021 local terms energy: -95.711877 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -11.138 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -179.135681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.135681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.202313 (E_RNA) where: Base-Base interactions energy: -93.451 where: short stacking energy: -63.027 Base-Backbone interact. energy: -0.229 local terms energy: -85.522987 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -2.493 tors. eta vs tors. theta energy: -10.580 Dist. restrs. and SS energy: 0.067 (S_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: 480 Temperature: 1.285714 Total energy: -129.393357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.393357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.890809 (E_RNA) where: Base-Base interactions energy: -58.101 where: short stacking energy: -42.636 Base-Backbone interact. energy: -0.136 local terms energy: -71.653179 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -0.234 Dist. restrs. and SS energy: 0.497 (S_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: 480 Temperature: 1.350000 Total energy: -130.502776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.502776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.502776 (E_RNA) where: Base-Base interactions energy: -53.581 where: short stacking energy: -35.479 Base-Backbone interact. energy: 2.180 local terms energy: -79.102046 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -2.585 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -331.089913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.089913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.089913 (E_RNA) where: Base-Base interactions energy: -188.782 where: short stacking energy: -118.020 Base-Backbone interact. energy: -0.357 local terms energy: -141.950860 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -33.175 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: 5 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -274.212547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.212547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.212547 (E_RNA) where: Base-Base interactions energy: -155.490 where: short stacking energy: -94.731 Base-Backbone interact. energy: -0.036 local terms energy: -118.686628 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -258.044391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.044391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.044391 (E_RNA) where: Base-Base interactions energy: -144.762 where: short stacking energy: -88.059 Base-Backbone interact. energy: -0.319 local terms energy: -112.962923 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -19.831 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: 481 Temperature: 1.092857 Total energy: -203.215176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.215176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.310843 (E_RNA) where: Base-Base interactions energy: -109.881 where: short stacking energy: -69.870 Base-Backbone interact. energy: -0.382 local terms energy: -93.047875 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -191.180215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.180215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.180215 (E_RNA) where: Base-Base interactions energy: -90.518 where: short stacking energy: -60.881 Base-Backbone interact. energy: -0.745 local terms energy: -99.917279 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -8.519 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: 481 Temperature: 1.221429 Total energy: -182.501579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.501579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.611961 (E_RNA) where: Base-Base interactions energy: -82.480 where: short stacking energy: -54.168 Base-Backbone interact. energy: -0.307 local terms energy: -99.824908 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -4.600 Dist. restrs. and SS energy: 0.110 (S_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: 481 Temperature: 1.285714 Total energy: -126.110362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.110362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.765211 (E_RNA) where: Base-Base interactions energy: -40.706 where: short stacking energy: -36.795 Base-Backbone interact. energy: -0.240 local terms energy: -89.819708 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -1.649 Dist. restrs. and SS energy: 4.655 (S_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: 481 Temperature: 1.350000 Total energy: -112.045090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.045090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.524804 (E_RNA) where: Base-Base interactions energy: -42.683 where: short stacking energy: -30.467 Base-Backbone interact. energy: -0.290 local terms energy: -70.551933 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: 3.227 Dist. restrs. and SS energy: 1.480 (S_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: 482 Temperature: 0.900000 Total energy: -318.625628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.625628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.686556 (E_RNA) where: Base-Base interactions energy: -178.917 where: short stacking energy: -109.370 Base-Backbone interact. energy: -0.286 local terms energy: -139.484206 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 0.061 (S_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: 482 Temperature: 0.964286 Total energy: -273.216417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.216417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.221267 (E_RNA) where: Base-Base interactions energy: -154.292 where: short stacking energy: -80.376 Base-Backbone interact. energy: 0.264 local terms energy: -119.192810 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 0.005 (S_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: 482 Temperature: 1.028571 Total energy: -220.430974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.430974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.490673 (E_RNA) where: Base-Base interactions energy: -107.806 where: short stacking energy: -70.631 Base-Backbone interact. energy: 0.300 local terms energy: -112.983694 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -233.704315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.704315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.708380 (E_RNA) where: Base-Base interactions energy: -130.179 where: short stacking energy: -72.647 Base-Backbone interact. energy: -0.039 local terms energy: -103.490598 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -10.709 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -181.899892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.899892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.981074 (E_RNA) where: Base-Base interactions energy: -84.648 where: short stacking energy: -49.639 Base-Backbone interact. energy: -0.570 local terms energy: -96.762844 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -11.577 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -160.239214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.239214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.289106 (E_RNA) where: Base-Base interactions energy: -65.679 where: short stacking energy: -40.447 Base-Backbone interact. energy: -0.297 local terms energy: -94.312653 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -5.119 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -100.714477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.714477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.986563 (E_RNA) where: Base-Base interactions energy: -31.129 where: short stacking energy: -30.946 Base-Backbone interact. energy: -0.414 local terms energy: -72.442734 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: 6.406 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -117.513636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.513636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.124486 (E_RNA) where: Base-Base interactions energy: -43.103 where: short stacking energy: -24.484 Base-Backbone interact. energy: -0.316 local terms energy: -74.704695 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: 4.436 Dist. restrs. and SS energy: 0.611 (S_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: 483 Temperature: 0.900000 Total energy: -320.419530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.419530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.419530 (E_RNA) where: Base-Base interactions energy: -181.647 where: short stacking energy: -107.653 Base-Backbone interact. energy: -0.340 local terms energy: -138.432901 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -262.347367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.347367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.347367 (E_RNA) where: Base-Base interactions energy: -143.326 where: short stacking energy: -78.158 Base-Backbone interact. energy: 0.054 local terms energy: -119.075668 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -14.651 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: 6 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -223.386812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.386812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.391485 (E_RNA) where: Base-Base interactions energy: -103.807 where: short stacking energy: -68.717 Base-Backbone interact. energy: -0.286 local terms energy: -119.298245 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -13.621 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -255.214139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.214139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.214139 (E_RNA) where: Base-Base interactions energy: -144.567 where: short stacking energy: -82.974 Base-Backbone interact. energy: -0.103 local terms energy: -110.544667 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -190.689767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.689767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.689767 (E_RNA) where: Base-Base interactions energy: -91.146 where: short stacking energy: -49.468 Base-Backbone interact. energy: -0.614 local terms energy: -98.929638 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -7.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -164.405459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.405459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.514965 (E_RNA) where: Base-Base interactions energy: -69.636 where: short stacking energy: -45.456 Base-Backbone interact. energy: -0.107 local terms energy: -94.771346 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -5.078 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -112.006375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.006375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.812328 (E_RNA) where: Base-Base interactions energy: -34.653 where: short stacking energy: -27.664 Base-Backbone interact. energy: -0.025 local terms energy: -85.134852 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: 2.716 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -105.157575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.157575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.880705 (E_RNA) where: Base-Base interactions energy: -30.206 where: short stacking energy: -29.265 Base-Backbone interact. energy: -0.279 local terms energy: -79.395237 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: 5.959 Dist. restrs. and SS energy: 4.723 (S_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: 484 Temperature: 0.900000 Total energy: -327.526763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.526763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.561274 (E_RNA) where: Base-Base interactions energy: -192.287 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.211 local terms energy: -135.063214 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 0.035 (S_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: 484 Temperature: 0.964286 Total energy: -278.899057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.899057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.931144 (E_RNA) where: Base-Base interactions energy: -156.978 where: short stacking energy: -93.202 Base-Backbone interact. energy: 0.717 local terms energy: -122.671109 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 0.032 (S_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: 484 Temperature: 1.028571 Total energy: -264.197991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.197991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.197991 (E_RNA) where: Base-Base interactions energy: -140.435 where: short stacking energy: -88.528 Base-Backbone interact. energy: -0.865 local terms energy: -122.898163 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -27.292 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: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -194.680599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.680599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.721196 (E_RNA) where: Base-Base interactions energy: -95.984 where: short stacking energy: -53.252 Base-Backbone interact. energy: -0.783 local terms energy: -97.954509 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -8.759 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -216.575338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.575338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.575338 (E_RNA) where: Base-Base interactions energy: -102.712 where: short stacking energy: -68.179 Base-Backbone interact. energy: -1.229 local terms energy: -112.634747 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -15.817 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: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -164.691073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.691073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.691073 (E_RNA) where: Base-Base interactions energy: -80.158 where: short stacking energy: -51.669 Base-Backbone interact. energy: -0.173 local terms energy: -84.359776 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -11.461 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: 7 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -117.214316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.214316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.526469 (E_RNA) where: Base-Base interactions energy: -45.989 where: short stacking energy: -42.792 Base-Backbone interact. energy: 1.608 local terms energy: -79.144934 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -2.197 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -119.853014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.853014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.503492 (E_RNA) where: Base-Base interactions energy: -35.463 where: short stacking energy: -29.497 Base-Backbone interact. energy: -0.071 local terms energy: -87.969218 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -4.358 Dist. restrs. and SS energy: 3.650 (S_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: 485 Temperature: 0.900000 Total energy: -319.838135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.838135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.838135 (E_RNA) where: Base-Base interactions energy: -183.420 where: short stacking energy: -108.073 Base-Backbone interact. energy: -0.024 local terms energy: -136.393724 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -260.232686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.232686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.373801 (E_RNA) where: Base-Base interactions energy: -145.231 where: short stacking energy: -84.423 Base-Backbone interact. energy: -0.330 local terms energy: -114.812484 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 0.141 (S_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: 485 Temperature: 1.028571 Total energy: -267.404513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.404513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.511703 (E_RNA) where: Base-Base interactions energy: -143.417 where: short stacking energy: -85.711 Base-Backbone interact. energy: 1.363 local terms energy: -125.458470 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -20.036 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -226.125505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.125505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.125505 (E_RNA) where: Base-Base interactions energy: -116.378 where: short stacking energy: -68.233 Base-Backbone interact. energy: -1.077 local terms energy: -108.669901 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.157143 Total energy: -172.958836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.958836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.976775 (E_RNA) where: Base-Base interactions energy: -84.983 where: short stacking energy: -49.065 Base-Backbone interact. energy: 2.124 local terms energy: -90.118011 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -5.348 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -167.591976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.591976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.593442 (E_RNA) where: Base-Base interactions energy: -79.367 where: short stacking energy: -53.512 Base-Backbone interact. energy: -1.450 local terms energy: -86.776988 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -13.103 Dist. restrs. and SS energy: 0.001 (S_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: 485 Temperature: 1.285714 Total energy: -132.284463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.284463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.965641 (E_RNA) where: Base-Base interactions energy: -50.924 where: short stacking energy: -41.287 Base-Backbone interact. energy: -0.229 local terms energy: -82.813430 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -3.030 Dist. restrs. and SS energy: 1.681 (S_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: 485 Temperature: 1.350000 Total energy: -116.592816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.592816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.507364 (E_RNA) where: Base-Base interactions energy: -44.828 where: short stacking energy: -32.552 Base-Backbone interact. energy: -0.159 local terms energy: -73.520274 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: 0.280 Dist. restrs. and SS energy: 1.915 (S_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: 486 Temperature: 0.900000 Total energy: -321.914066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.914066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.914066 (E_RNA) where: Base-Base interactions energy: -191.015 where: short stacking energy: -124.665 Base-Backbone interact. energy: -0.123 local terms energy: -130.776866 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -255.109207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.109207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.125263 (E_RNA) where: Base-Base interactions energy: -136.211 where: short stacking energy: -80.428 Base-Backbone interact. energy: -0.470 local terms energy: -118.444199 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 0.016 (S_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: 486 Temperature: 1.028571 Total energy: -284.487858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.487858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.487858 (E_RNA) where: Base-Base interactions energy: -156.252 where: short stacking energy: -96.610 Base-Backbone interact. energy: -0.151 local terms energy: -128.085006 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -30.087 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: 486 Temperature: 1.092857 Total energy: -225.262639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.262639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.264247 (E_RNA) where: Base-Base interactions energy: -115.478 where: short stacking energy: -60.778 Base-Backbone interact. energy: -0.426 local terms energy: -109.360497 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -11.657 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -173.927687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.927687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.007151 (E_RNA) where: Base-Base interactions energy: -82.800 where: short stacking energy: -54.008 Base-Backbone interact. energy: -0.669 local terms energy: -90.538041 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -10.080 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -149.400511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.400511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.400511 (E_RNA) where: Base-Base interactions energy: -60.313 where: short stacking energy: -39.015 Base-Backbone interact. energy: -0.263 local terms energy: -88.825027 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -0.256 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -114.726676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.726676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.932540 (E_RNA) where: Base-Base interactions energy: -38.039 where: short stacking energy: -26.159 Base-Backbone interact. energy: 0.106 local terms energy: -76.999647 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: 2.296 Dist. restrs. and SS energy: 0.206 (S_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: 486 Temperature: 1.350000 Total energy: -88.153651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.153651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.674588 (E_RNA) where: Base-Base interactions energy: -16.641 where: short stacking energy: -14.846 Base-Backbone interact. energy: -0.539 local terms energy: -78.495120 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: 3.160 Dist. restrs. and SS energy: 7.521 (S_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: 487 Temperature: 0.900000 Total energy: -323.048600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.048600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.067735 (E_RNA) where: Base-Base interactions energy: -195.478 where: short stacking energy: -128.725 Base-Backbone interact. energy: -0.253 local terms energy: -127.337308 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -31.824 Dist. restrs. and SS energy: 0.019 (S_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: 487 Temperature: 0.964286 Total energy: -286.171320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.171320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.365236 (E_RNA) where: Base-Base interactions energy: -160.617 where: short stacking energy: -104.838 Base-Backbone interact. energy: -0.272 local terms energy: -125.476318 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -30.104 Dist. restrs. and SS energy: 0.194 (S_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: 487 Temperature: 1.028571 Total energy: -252.226338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.226338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.310887 (E_RNA) where: Base-Base interactions energy: -141.016 where: short stacking energy: -80.333 Base-Backbone interact. energy: -0.113 local terms energy: -111.181662 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -218.624040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.624040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.673065 (E_RNA) where: Base-Base interactions energy: -116.536 where: short stacking energy: -67.561 Base-Backbone interact. energy: -0.268 local terms energy: -101.868613 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -16.315 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -184.632761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.632761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.632761 (E_RNA) where: Base-Base interactions energy: -86.221 where: short stacking energy: -59.878 Base-Backbone interact. energy: -0.393 local terms energy: -98.018637 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -11.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -168.398713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.398713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.398713 (E_RNA) where: Base-Base interactions energy: -89.623 where: short stacking energy: -45.261 Base-Backbone interact. energy: -0.384 local terms energy: -78.392299 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -5.090 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -109.399775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.399775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.924841 (E_RNA) where: Base-Base interactions energy: -33.138 where: short stacking energy: -21.368 Base-Backbone interact. energy: -0.422 local terms energy: -76.365112 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: 2.805 Dist. restrs. and SS energy: 0.525 (S_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: 487 Temperature: 1.350000 Total energy: -109.411993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.411993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.976840 (E_RNA) where: Base-Base interactions energy: -48.692 where: short stacking energy: -48.992 Base-Backbone interact. energy: -0.215 local terms energy: -62.070312 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -4.009 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -5.123 Dist. restrs. and SS energy: 1.565 (S_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: 488 Temperature: 0.900000 Total energy: -325.243485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.243485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.259970 (E_RNA) where: Base-Base interactions energy: -194.144 where: short stacking energy: -124.667 Base-Backbone interact. energy: -0.187 local terms energy: -130.929261 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 0.016 (S_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: 488 Temperature: 0.964286 Total energy: -282.544224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.544224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.721713 (E_RNA) where: Base-Base interactions energy: -168.445 where: short stacking energy: -98.397 Base-Backbone interact. energy: -0.230 local terms energy: -114.046372 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -231.710127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.710127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.739685 (E_RNA) where: Base-Base interactions energy: -122.380 where: short stacking energy: -81.312 Base-Backbone interact. energy: -0.496 local terms energy: -108.863689 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -20.209 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -245.902975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.902975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.022828 (E_RNA) where: Base-Base interactions energy: -131.553 where: short stacking energy: -74.322 Base-Backbone interact. energy: -0.109 local terms energy: -114.361330 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -17.893 Dist. restrs. and SS energy: 0.120 (S_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: 488 Temperature: 1.157143 Total energy: -183.418534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.418534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.418534 (E_RNA) where: Base-Base interactions energy: -85.738 where: short stacking energy: -54.475 Base-Backbone interact. energy: 0.374 local terms energy: -98.054344 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -10.361 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -165.253040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.253040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.263471 (E_RNA) where: Base-Base interactions energy: -82.862 where: short stacking energy: -61.186 Base-Backbone interact. energy: 0.028 local terms energy: -82.429813 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -3.298 Dist. restrs. and SS energy: 0.010 (S_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: 488 Temperature: 1.285714 Total energy: -135.363634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.363634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.944823 (E_RNA) where: Base-Base interactions energy: -43.843 where: short stacking energy: -43.658 Base-Backbone interact. energy: 0.093 local terms energy: -94.194903 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -9.314 Dist. restrs. and SS energy: 2.581 (S_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: 488 Temperature: 1.350000 Total energy: -117.016814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.016814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.847785 (E_RNA) where: Base-Base interactions energy: -29.355 where: short stacking energy: -26.140 Base-Backbone interact. energy: -0.416 local terms energy: -89.076462 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: 2.524 Dist. restrs. and SS energy: 1.831 (S_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: 489 Temperature: 0.900000 Total energy: -327.260027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.260027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.260027 (E_RNA) where: Base-Base interactions energy: -187.264 where: short stacking energy: -116.921 Base-Backbone interact. energy: 0.581 local terms energy: -140.577173 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.964286 Total energy: -304.794845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.794845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.841825 (E_RNA) where: Base-Base interactions energy: -176.856 where: short stacking energy: -91.450 Base-Backbone interact. energy: -0.415 local terms energy: -127.570532 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -20.010 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -228.896414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.896414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.951383 (E_RNA) where: Base-Base interactions energy: -124.225 where: short stacking energy: -73.981 Base-Backbone interact. energy: -0.095 local terms energy: -104.631128 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -15.847 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.092857 Total energy: -245.704819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.704819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.704819 (E_RNA) where: Base-Base interactions energy: -132.913 where: short stacking energy: -77.664 Base-Backbone interact. energy: -0.050 local terms energy: -112.741812 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -23.218 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: 489 Temperature: 1.157143 Total energy: -223.161100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.161100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.161100 (E_RNA) where: Base-Base interactions energy: -111.423 where: short stacking energy: -63.891 Base-Backbone interact. energy: -0.362 local terms energy: -111.375831 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -10.440 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -155.235977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.235977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.278557 (E_RNA) where: Base-Base interactions energy: -70.759 where: short stacking energy: -39.989 Base-Backbone interact. energy: 0.132 local terms energy: -84.651045 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: 1.784 Dist. restrs. and SS energy: 0.043 (S_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: 489 Temperature: 1.285714 Total energy: -109.112177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.112177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.876327 (E_RNA) where: Base-Base interactions energy: -53.801 where: short stacking energy: -44.202 Base-Backbone interact. energy: 0.303 local terms energy: -63.378392 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: 0.012 Dist. restrs. and SS energy: 7.764 (S_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: 489 Temperature: 1.350000 Total energy: -95.049209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.049209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.372302 (E_RNA) where: Base-Base interactions energy: -33.353 where: short stacking energy: -31.461 Base-Backbone interact. energy: -0.236 local terms energy: -63.782867 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: 2.601 Dist. restrs. and SS energy: 2.323 (S_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: 490 Temperature: 0.900000 Total energy: -319.002580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.002580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.008791 (E_RNA) where: Base-Base interactions energy: -186.135 where: short stacking energy: -110.778 Base-Backbone interact. energy: -0.174 local terms energy: -132.700204 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 0.006 (S_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: 490 Temperature: 0.964286 Total energy: -294.590564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.590564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.647276 (E_RNA) where: Base-Base interactions energy: -178.137 where: short stacking energy: -92.476 Base-Backbone interact. energy: -1.439 local terms energy: -115.071775 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -239.748178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.748178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.761294 (E_RNA) where: Base-Base interactions energy: -127.802 where: short stacking energy: -82.221 Base-Backbone interact. energy: -0.657 local terms energy: -111.302166 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -222.224160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.224160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.359042 (E_RNA) where: Base-Base interactions energy: -120.134 where: short stacking energy: -67.575 Base-Backbone interact. energy: -0.879 local terms energy: -101.346115 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 0.135 (S_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: 490 Temperature: 1.157143 Total energy: -213.404685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.404685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.404685 (E_RNA) where: Base-Base interactions energy: -104.199 where: short stacking energy: -64.241 Base-Backbone interact. energy: -0.219 local terms energy: -108.986373 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -19.932 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: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -171.645690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.645690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.927900 (E_RNA) where: Base-Base interactions energy: -67.840 where: short stacking energy: -49.399 Base-Backbone interact. energy: 0.772 local terms energy: -104.860050 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -8.473 Dist. restrs. and SS energy: 0.282 (S_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: 490 Temperature: 1.285714 Total energy: -124.788294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.788294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.452883 (E_RNA) where: Base-Base interactions energy: -57.036 where: short stacking energy: -39.818 Base-Backbone interact. energy: -0.439 local terms energy: -68.978498 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: 3.816 Dist. restrs. and SS energy: 1.665 (S_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: 490 Temperature: 1.350000 Total energy: -118.812665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.812665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.179557 (E_RNA) where: Base-Base interactions energy: -44.443 where: short stacking energy: -42.891 Base-Backbone interact. energy: -1.026 local terms energy: -76.710830 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -2.015 Dist. restrs. and SS energy: 3.367 (S_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: 491 Temperature: 0.900000 Total energy: -323.168188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.168188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.182983 (E_RNA) where: Base-Base interactions energy: -194.527 where: short stacking energy: -122.846 Base-Backbone interact. energy: -0.130 local terms energy: -128.526220 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 0.015 (S_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: 491 Temperature: 0.964286 Total energy: -294.447684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.447684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.452929 (E_RNA) where: Base-Base interactions energy: -175.934 where: short stacking energy: -96.756 Base-Backbone interact. energy: 0.403 local terms energy: -118.922076 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -242.320853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.320853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.329388 (E_RNA) where: Base-Base interactions energy: -126.714 where: short stacking energy: -78.979 Base-Backbone interact. energy: 0.124 local terms energy: -115.739261 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -246.268989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.268989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.334006 (E_RNA) where: Base-Base interactions energy: -139.712 where: short stacking energy: -86.956 Base-Backbone interact. energy: -0.168 local terms energy: -106.454373 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 0.065 (S_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: 491 Temperature: 1.157143 Total energy: -176.263760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.263760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.645866 (E_RNA) where: Base-Base interactions energy: -76.036 where: short stacking energy: -52.792 Base-Backbone interact. energy: -0.346 local terms energy: -100.264520 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -8.933 Dist. restrs. and SS energy: 0.382 (S_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: 491 Temperature: 1.221429 Total energy: -118.747155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.747155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.034266 (E_RNA) where: Base-Base interactions energy: -44.870 where: short stacking energy: -26.539 Base-Backbone interact. energy: -0.651 local terms energy: -73.513257 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: 7.602 Dist. restrs. and SS energy: 0.287 (S_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: 491 Temperature: 1.285714 Total energy: -155.943623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.943623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.993018 (E_RNA) where: Base-Base interactions energy: -81.571 where: short stacking energy: -50.334 Base-Backbone interact. energy: 0.145 local terms energy: -75.566982 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -5.174 Dist. restrs. and SS energy: 1.049 (S_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: 491 Temperature: 1.350000 Total energy: -115.699222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.699222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.576427 (E_RNA) where: Base-Base interactions energy: -51.231 where: short stacking energy: -38.854 Base-Backbone interact. energy: -0.528 local terms energy: -67.817072 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: 1.858 Dist. restrs. and SS energy: 3.877 (S_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: 492 Temperature: 0.900000 Total energy: -311.321494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.321494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.321494 (E_RNA) where: Base-Base interactions energy: -177.740 where: short stacking energy: -114.590 Base-Backbone interact. energy: -0.289 local terms energy: -133.292346 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -28.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -303.094073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.094073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.152437 (E_RNA) where: Base-Base interactions energy: -175.073 where: short stacking energy: -94.139 Base-Backbone interact. energy: -0.371 local terms energy: -127.707980 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -225.606968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.606968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.636812 (E_RNA) where: Base-Base interactions energy: -116.003 where: short stacking energy: -81.123 Base-Backbone interact. energy: -0.370 local terms energy: -109.263380 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 0.030 (S_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: 492 Temperature: 1.092857 Total energy: -234.452194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.452194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.625422 (E_RNA) where: Base-Base interactions energy: -137.404 where: short stacking energy: -86.550 Base-Backbone interact. energy: -0.006 local terms energy: -97.215200 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.173 (S_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: 492 Temperature: 1.157143 Total energy: -196.103512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.103512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.150603 (E_RNA) where: Base-Base interactions energy: -105.438 where: short stacking energy: -59.045 Base-Backbone interact. energy: -0.242 local terms energy: -90.471003 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -7.941 Dist. restrs. and SS energy: 0.047 (S_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: 492 Temperature: 1.221429 Total energy: -113.701289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.701289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.417630 (E_RNA) where: Base-Base interactions energy: -31.563 where: short stacking energy: -21.239 Base-Backbone interact. energy: 1.591 local terms energy: -84.445521 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: 4.826 Dist. restrs. and SS energy: 0.716 (S_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: 492 Temperature: 1.285714 Total energy: -149.443889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.443889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.860591 (E_RNA) where: Base-Base interactions energy: -72.365 where: short stacking energy: -58.521 Base-Backbone interact. energy: 0.463 local terms energy: -79.958320 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -11.262 Dist. restrs. and SS energy: 2.417 (S_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: 492 Temperature: 1.350000 Total energy: -146.132264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.132264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.171152 (E_RNA) where: Base-Base interactions energy: -67.939 where: short stacking energy: -44.509 Base-Backbone interact. energy: 0.765 local terms energy: -78.996911 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -3.826 Dist. restrs. and SS energy: 0.039 (S_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: 493 Temperature: 0.900000 Total energy: -307.688349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.688349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.692596 (E_RNA) where: Base-Base interactions energy: -175.778 where: short stacking energy: -108.832 Base-Backbone interact. energy: 0.706 local terms energy: -132.620276 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 0.004 (S_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: 493 Temperature: 0.964286 Total energy: -310.447820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.447820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.478864 (E_RNA) where: Base-Base interactions energy: -185.023 where: short stacking energy: -94.247 Base-Backbone interact. energy: -0.201 local terms energy: -125.254078 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -246.999007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.999007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.006557 (E_RNA) where: Base-Base interactions energy: -133.330 where: short stacking energy: -93.306 Base-Backbone interact. energy: -0.305 local terms energy: -113.371473 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 0.008 (S_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: 493 Temperature: 1.092857 Total energy: -206.433533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.433533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.536037 (E_RNA) where: Base-Base interactions energy: -102.019 where: short stacking energy: -68.149 Base-Backbone interact. energy: 2.282 local terms energy: -106.798880 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.103 (S_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: 493 Temperature: 1.157143 Total energy: -220.680619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.680619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.680619 (E_RNA) where: Base-Base interactions energy: -114.152 where: short stacking energy: -57.844 Base-Backbone interact. energy: -0.245 local terms energy: -106.283432 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -137.743587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.743587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.920380 (E_RNA) where: Base-Base interactions energy: -61.582 where: short stacking energy: -38.355 Base-Backbone interact. energy: -0.137 local terms energy: -76.201819 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -11.994 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -0.524 Dist. restrs. and SS energy: 0.177 (S_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: 493 Temperature: 1.285714 Total energy: -118.915861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.915861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.162817 (E_RNA) where: Base-Base interactions energy: -42.775 where: short stacking energy: -39.328 Base-Backbone interact. energy: -0.576 local terms energy: -82.812137 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -5.141 tors. eta vs tors. theta energy: -1.977 Dist. restrs. and SS energy: 7.247 (S_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: 493 Temperature: 1.350000 Total energy: -133.963667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.963667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.971644 (E_RNA) where: Base-Base interactions energy: -59.081 where: short stacking energy: -34.617 Base-Backbone interact. energy: -0.640 local terms energy: -74.250683 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: 0.096 Dist. restrs. and SS energy: 0.008 (S_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: 494 Temperature: 0.900000 Total energy: -324.544616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.544616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.544616 (E_RNA) where: Base-Base interactions energy: -183.188 where: short stacking energy: -111.041 Base-Backbone interact. energy: -0.266 local terms energy: -141.090947 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -29.974 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: 5 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -315.183476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.183476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.183476 (E_RNA) where: Base-Base interactions energy: -182.895 where: short stacking energy: -107.945 Base-Backbone interact. energy: -0.126 local terms energy: -132.162234 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -32.353 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: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -241.927823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.927823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.044888 (E_RNA) where: Base-Base interactions energy: -124.591 where: short stacking energy: -98.449 Base-Backbone interact. energy: -0.113 local terms energy: -117.341084 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 0.117 (S_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: 494 Temperature: 1.092857 Total energy: -174.759798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.759798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.759798 (E_RNA) where: Base-Base interactions energy: -79.459 where: short stacking energy: -51.948 Base-Backbone interact. energy: -0.550 local terms energy: -94.751060 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -8.393 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -207.782463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.782463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.911598 (E_RNA) where: Base-Base interactions energy: -99.200 where: short stacking energy: -75.019 Base-Backbone interact. energy: -0.250 local terms energy: -108.461525 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -14.068 Dist. restrs. and SS energy: 0.129 (S_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: 494 Temperature: 1.221429 Total energy: -123.184109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.184109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.611753 (E_RNA) where: Base-Base interactions energy: -53.167 where: short stacking energy: -39.169 Base-Backbone interact. energy: 0.365 local terms energy: -72.809661 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: 3.057 Dist. restrs. and SS energy: 2.428 (S_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: 494 Temperature: 1.285714 Total energy: -135.037017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.037017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.523083 (E_RNA) where: Base-Base interactions energy: -48.199 where: short stacking energy: -36.075 Base-Backbone interact. energy: -0.502 local terms energy: -87.821332 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -4.815 Dist. restrs. and SS energy: 1.486 (S_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: 494 Temperature: 1.350000 Total energy: -106.693033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.693033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.238951 (E_RNA) where: Base-Base interactions energy: -36.334 where: short stacking energy: -19.482 Base-Backbone interact. energy: -0.288 local terms energy: -71.616898 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: 2.398 Dist. restrs. and SS energy: 1.546 (S_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: 495 Temperature: 0.900000 Total energy: -316.488850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.488850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.551839 (E_RNA) where: Base-Base interactions energy: -181.861 where: short stacking energy: -119.151 Base-Backbone interact. energy: 0.477 local terms energy: -135.168349 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 0.063 (S_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: 495 Temperature: 0.964286 Total energy: -327.136944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.136944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.209754 (E_RNA) where: Base-Base interactions energy: -192.712 where: short stacking energy: -114.661 Base-Backbone interact. energy: -0.340 local terms energy: -134.157116 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -211.607534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.607534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.797993 (E_RNA) where: Base-Base interactions energy: -97.634 where: short stacking energy: -70.190 Base-Backbone interact. energy: 0.788 local terms energy: -114.952323 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -15.154 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -214.822787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.822787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.822787 (E_RNA) where: Base-Base interactions energy: -110.403 where: short stacking energy: -73.698 Base-Backbone interact. energy: 0.699 local terms energy: -105.119163 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -16.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -179.054490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.054490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.201095 (E_RNA) where: Base-Base interactions energy: -80.883 where: short stacking energy: -53.060 Base-Backbone interact. energy: 0.165 local terms energy: -98.482586 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -13.266 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -153.590127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.590127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.653978 (E_RNA) where: Base-Base interactions energy: -63.158 where: short stacking energy: -39.611 Base-Backbone interact. energy: -0.544 local terms energy: -89.951730 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -3.911 Dist. restrs. and SS energy: 0.064 (S_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: 495 Temperature: 1.285714 Total energy: -135.811899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.811899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.022685 (E_RNA) where: Base-Base interactions energy: -59.849 where: short stacking energy: -47.077 Base-Backbone interact. energy: -0.415 local terms energy: -80.758400 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 5.211 (S_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: 495 Temperature: 1.350000 Total energy: -119.923270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.923270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.964538 (E_RNA) where: Base-Base interactions energy: -47.697 where: short stacking energy: -44.007 Base-Backbone interact. energy: 0.064 local terms energy: -75.331030 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 3.041 (S_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: 496 Temperature: 0.900000 Total energy: -324.691107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.691107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.815826 (E_RNA) where: Base-Base interactions energy: -190.495 where: short stacking energy: -109.077 Base-Backbone interact. energy: -0.737 local terms energy: -133.583408 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -29.067 Dist. restrs. and SS energy: 0.125 (S_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: 496 Temperature: 0.964286 Total energy: -308.404651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.404651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.539189 (E_RNA) where: Base-Base interactions energy: -174.279 where: short stacking energy: -118.073 Base-Backbone interact. energy: -0.049 local terms energy: -134.211252 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -220.338165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.338165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.338165 (E_RNA) where: Base-Base interactions energy: -101.544 where: short stacking energy: -65.516 Base-Backbone interact. energy: -0.481 local terms energy: -118.312576 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -17.749 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: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -207.721710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.721710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.051196 (E_RNA) where: Base-Base interactions energy: -100.145 where: short stacking energy: -70.622 Base-Backbone interact. energy: -0.247 local terms energy: -107.658993 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -194.224536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.224536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.669166 (E_RNA) where: Base-Base interactions energy: -83.465 where: short stacking energy: -55.190 Base-Backbone interact. energy: 0.691 local terms energy: -111.895012 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -9.060 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -183.611947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.611947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.701536 (E_RNA) where: Base-Base interactions energy: -87.641 where: short stacking energy: -51.833 Base-Backbone interact. energy: -0.205 local terms energy: -95.855299 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -8.660 Dist. restrs. and SS energy: 0.090 (S_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: 496 Temperature: 1.285714 Total energy: -133.871008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.871008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.285277 (E_RNA) where: Base-Base interactions energy: -42.867 where: short stacking energy: -39.743 Base-Backbone interact. energy: -0.181 local terms energy: -95.237444 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -4.132 Dist. restrs. and SS energy: 4.414 (S_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: 496 Temperature: 1.350000 Total energy: -135.700059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.700059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.244350 (E_RNA) where: Base-Base interactions energy: -53.722 where: short stacking energy: -43.165 Base-Backbone interact. energy: 1.029 local terms energy: -86.551085 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -11.348 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -7.759 Dist. restrs. and SS energy: 3.544 (S_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: 497 Temperature: 0.900000 Total energy: -327.162049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.162049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.190319 (E_RNA) where: Base-Base interactions energy: -187.306 where: short stacking energy: -113.696 Base-Backbone interact. energy: -0.683 local terms energy: -139.201271 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 0.028 (S_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: 497 Temperature: 0.964286 Total energy: -323.999150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.999150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.367358 (E_RNA) where: Base-Base interactions energy: -196.434 where: short stacking energy: -131.024 Base-Backbone interact. energy: -0.059 local terms energy: -127.874999 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -221.279359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.279359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.333612 (E_RNA) where: Base-Base interactions energy: -108.813 where: short stacking energy: -77.520 Base-Backbone interact. energy: 0.720 local terms energy: -113.239942 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -16.545 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -225.890919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.890919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.911748 (E_RNA) where: Base-Base interactions energy: -122.359 where: short stacking energy: -79.876 Base-Backbone interact. energy: -0.258 local terms energy: -103.294788 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -16.321 Dist. restrs. and SS energy: 0.021 (S_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: 497 Temperature: 1.157143 Total energy: -188.010024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.010024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.899991 (E_RNA) where: Base-Base interactions energy: -78.995 where: short stacking energy: -46.442 Base-Backbone interact. energy: -0.379 local terms energy: -109.526573 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -10.312 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.221429 Total energy: -161.604362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.604362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.739830 (E_RNA) where: Base-Base interactions energy: -69.116 where: short stacking energy: -43.339 Base-Backbone interact. energy: -0.398 local terms energy: -92.225856 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -4.822 Dist. restrs. and SS energy: 0.135 (S_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: 497 Temperature: 1.285714 Total energy: -118.054437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.054437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.538894 (E_RNA) where: Base-Base interactions energy: -42.436 where: short stacking energy: -34.935 Base-Backbone interact. energy: -0.598 local terms energy: -77.504784 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -1.447 Dist. restrs. and SS energy: 2.484 (S_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: 497 Temperature: 1.350000 Total energy: -129.545437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.545437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.811362 (E_RNA) where: Base-Base interactions energy: -53.057 where: short stacking energy: -40.926 Base-Backbone interact. energy: -0.970 local terms energy: -75.784483 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -2.490 Dist. restrs. and SS energy: 0.266 (S_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: 498 Temperature: 0.900000 Total energy: -330.639856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.639856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.643044 (E_RNA) where: Base-Base interactions energy: -187.212 where: short stacking energy: -112.262 Base-Backbone interact. energy: -1.250 local terms energy: -142.180523 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -313.963486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.963486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.963486 (E_RNA) where: Base-Base interactions energy: -179.569 where: short stacking energy: -111.593 Base-Backbone interact. energy: -0.043 local terms energy: -134.351649 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -32.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -220.393428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.393428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.465040 (E_RNA) where: Base-Base interactions energy: -104.546 where: short stacking energy: -71.206 Base-Backbone interact. energy: -0.174 local terms energy: -115.744758 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -211.362285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.362285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.382197 (E_RNA) where: Base-Base interactions energy: -104.728 where: short stacking energy: -71.322 Base-Backbone interact. energy: -0.134 local terms energy: -106.520781 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.020 (S_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: 498 Temperature: 1.157143 Total energy: -170.106154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.106154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.106154 (E_RNA) where: Base-Base interactions energy: -80.352 where: short stacking energy: -54.608 Base-Backbone interact. energy: -0.439 local terms energy: -89.315621 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -7.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -175.644337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.644337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.645037 (E_RNA) where: Base-Base interactions energy: -84.685 where: short stacking energy: -37.912 Base-Backbone interact. energy: -0.511 local terms energy: -90.448799 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: 0.001 (S_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: 498 Temperature: 1.285714 Total energy: -134.036014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.036014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.259515 (E_RNA) where: Base-Base interactions energy: -66.607 where: short stacking energy: -43.486 Base-Backbone interact. energy: -0.108 local terms energy: -67.544695 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -10.700 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: 2.211 Dist. restrs. and SS energy: 0.224 (S_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: 498 Temperature: 1.350000 Total energy: -120.578964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.578964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.744993 (E_RNA) where: Base-Base interactions energy: -40.764 where: short stacking energy: -37.441 Base-Backbone interact. energy: -0.314 local terms energy: -80.666913 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -2.231 tors. eta vs tors. theta energy: -5.531 Dist. restrs. and SS energy: 1.166 (S_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: 499 Temperature: 0.900000 Total energy: -325.466201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.466201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.466201 (E_RNA) where: Base-Base interactions energy: -185.594 where: short stacking energy: -110.900 Base-Backbone interact. energy: -0.239 local terms energy: -139.632445 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -306.994833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.994833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.015977 (E_RNA) where: Base-Base interactions energy: -179.773 where: short stacking energy: -117.417 Base-Backbone interact. energy: -0.037 local terms energy: -127.205291 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -246.219661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.219661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.219661 (E_RNA) where: Base-Base interactions energy: -131.076 where: short stacking energy: -85.291 Base-Backbone interact. energy: -0.362 local terms energy: -114.781695 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -18.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.092857 Total energy: -199.800974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.800974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.857347 (E_RNA) where: Base-Base interactions energy: -98.896 where: short stacking energy: -58.573 Base-Backbone interact. energy: -0.148 local terms energy: -100.813073 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -5.164 Dist. restrs. and SS energy: 0.056 (S_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: 499 Temperature: 1.157143 Total energy: -166.216792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.216792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.216792 (E_RNA) where: Base-Base interactions energy: -85.193 where: short stacking energy: -60.430 Base-Backbone interact. energy: 1.008 local terms energy: -82.032420 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -12.991 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: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -163.492868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.492868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.520084 (E_RNA) where: Base-Base interactions energy: -68.215 where: short stacking energy: -43.695 Base-Backbone interact. energy: -0.459 local terms energy: -94.846831 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -7.438 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -174.314297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.314297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.401896 (E_RNA) where: Base-Base interactions energy: -92.269 where: short stacking energy: -59.195 Base-Backbone interact. energy: -1.163 local terms energy: -80.970685 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -135.094778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.094778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.019738 (E_RNA) where: Base-Base interactions energy: -57.824 where: short stacking energy: -52.723 Base-Backbone interact. energy: -0.352 local terms energy: -79.843346 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -11.635 Dist. restrs. and SS energy: 2.925 (S_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: 500 Temperature: 0.900000 Total energy: -321.624229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.624229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.662080 (E_RNA) where: Base-Base interactions energy: -189.005 where: short stacking energy: -120.752 Base-Backbone interact. energy: -0.538 local terms energy: -132.119503 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.038 (S_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: 500 Temperature: 0.964286 Total energy: -287.337990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.337990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.337990 (E_RNA) where: Base-Base interactions energy: -160.624 where: short stacking energy: -85.459 Base-Backbone interact. energy: -0.778 local terms energy: -125.936081 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.028571 Total energy: -251.904319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.904319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.931240 (E_RNA) where: Base-Base interactions energy: -131.240 where: short stacking energy: -87.853 Base-Backbone interact. energy: -0.286 local terms energy: -120.406146 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -203.335672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.335672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.339581 (E_RNA) where: Base-Base interactions energy: -111.181 where: short stacking energy: -57.370 Base-Backbone interact. energy: -0.322 local terms energy: -91.836541 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: 0.004 (S_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: 500 Temperature: 1.157143 Total energy: -160.519959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.519959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.648443 (E_RNA) where: Base-Base interactions energy: -70.044 where: short stacking energy: -42.021 Base-Backbone interact. energy: -0.101 local terms energy: -90.503730 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -1.878 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -163.292395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.292395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.292395 (E_RNA) where: Base-Base interactions energy: -68.832 where: short stacking energy: -39.018 Base-Backbone interact. energy: -0.221 local terms energy: -94.239825 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -5.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -168.438740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.438740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.826797 (E_RNA) where: Base-Base interactions energy: -84.771 where: short stacking energy: -54.259 Base-Backbone interact. energy: -0.320 local terms energy: -83.735764 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -7.890 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -116.418372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.418372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.627649 (E_RNA) where: Base-Base interactions energy: -41.951 where: short stacking energy: -32.687 Base-Backbone interact. energy: 0.731 local terms energy: -76.408061 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -1.008 Dist. restrs. and SS energy: 1.209 (S_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: 501 Temperature: 0.900000 Total energy: -333.875838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.875838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.875838 (E_RNA) where: Base-Base interactions energy: -199.092 where: short stacking energy: -120.313 Base-Backbone interact. energy: -0.601 local terms energy: -134.182151 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -302.715785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.715785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.715785 (E_RNA) where: Base-Base interactions energy: -180.536 where: short stacking energy: -102.836 Base-Backbone interact. energy: -0.010 local terms energy: -122.169935 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -30.376 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: 8 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -250.231283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.231283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.490718 (E_RNA) where: Base-Base interactions energy: -131.745 where: short stacking energy: -87.414 Base-Backbone interact. energy: 0.370 local terms energy: -119.116284 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -23.984 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -214.680365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.680365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.680365 (E_RNA) where: Base-Base interactions energy: -112.052 where: short stacking energy: -78.153 Base-Backbone interact. energy: -0.057 local terms energy: -102.570643 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -10.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -168.717397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.717397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.822295 (E_RNA) where: Base-Base interactions energy: -84.986 where: short stacking energy: -46.534 Base-Backbone interact. energy: 0.892 local terms energy: -84.728321 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -139.786861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.786861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.397640 (E_RNA) where: Base-Base interactions energy: -64.971 where: short stacking energy: -45.877 Base-Backbone interact. energy: -0.204 local terms energy: -75.222879 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -2.571 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -143.116994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.116994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.124816 (E_RNA) where: Base-Base interactions energy: -64.154 where: short stacking energy: -36.458 Base-Backbone interact. energy: -0.597 local terms energy: -78.374352 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: 3.948 Dist. restrs. and SS energy: 0.008 (S_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: 501 Temperature: 1.350000 Total energy: -136.200375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.200375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.237009 (E_RNA) where: Base-Base interactions energy: -63.678 where: short stacking energy: -35.712 Base-Backbone interact. energy: -0.748 local terms energy: -71.810495 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: 1.215 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 3421717 moves confirmed later: 3981337 all moves confirmed: 7403054 percent of confirmed moves: 9.253818 current total energy: -313.191280 recalc. total energy: -313.191280 replica 2 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 3675094 moves confirmed later: 4341394 all moves confirmed: 8016488 percent of confirmed moves: 10.020610 current total energy: -250.321768 recalc. total energy: -250.321768 replica 4 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 4247293 moves confirmed later: 5162115 all moves confirmed: 9409408 percent of confirmed moves: 11.761760 current total energy: -193.229903 recalc. total energy: -193.229903 replica 8 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 4135636 moves confirmed later: 5003083 all moves confirmed: 9138719 percent of confirmed moves: 11.423399 current total energy: -206.581819 recalc. total energy: -206.581819 replica 6 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 4507160 moves confirmed later: 5528548 all moves confirmed: 10035708 percent of confirmed moves: 12.544635 current total energy: -99.833619 recalc. total energy: -99.833619 replica 7 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 4199369 moves confirmed later: 5086262 all moves confirmed: 9285631 percent of confirmed moves: 11.607039 current total energy: -102.966467 recalc. total energy: -102.966467 replica 3 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 4399429 moves confirmed later: 5388776 all moves confirmed: 9788205 percent of confirmed moves: 12.235256 current total energy: -98.121477 recalc. total energy: -98.121477 replica 1 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 3303253 moves confirmed later: 3799587 all moves confirmed: 7102840 percent of confirmed moves: 8.878550 current total energy: -89.990779 recalc. total energy: -89.990779 out arg RESULTS//1/Viral_RNA_Psedoknot-dddb3ed7_01 Time of doing 800000 iterations: 278.140 seconds