SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random_loop-ff5e1a50/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random_loop-ff5e1a50/inputs/seq.fa: 1 curr_seq: _GGGUAACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUAACGCC 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((......))_ nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(...).._ nucl1: 3, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 7 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random_loop-ff5e1a50/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random_loop-ff5e1a50/inputs/seq.fa: 1 curr_seq: _GGGUAACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUAACGCC 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((......))_ nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(...).._ nucl1: 3, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 7 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random_loop-ff5e1a50/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random_loop-ff5e1a50/inputs/seq.fa: 1 curr_seq: _GGGUAACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUAACGCC 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((......))_ nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(...).._ nucl1: 3, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 7 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random_loop-ff5e1a50/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random_loop-ff5e1a50/inputs/seq.fa: 1 curr_seq: _GGGUAACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUAACGCC 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((......))_ nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(...).._ nucl1: 3, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 7 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random_loop-ff5e1a50/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random_loop-ff5e1a50/inputs/seq.fa: 1 curr_seq: _GGGUAACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUAACGCC 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((......))_ nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(...).._ nucl1: 3, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 7 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random_loop-ff5e1a50/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random_loop-ff5e1a50/inputs/seq.fa: 1 curr_seq: _GGGUAACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUAACGCC 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((......))_ nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(...).._ nucl1: 3, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 7 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random_loop-ff5e1a50/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random_loop-ff5e1a50/inputs/seq.fa: 1 curr_seq: _GGGUAACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUAACGCC 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((......))_ nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(...).._ nucl1: 3, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 7 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random_loop-ff5e1a50/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random_loop-ff5e1a50/inputs/seq.fa: 1 curr_seq: _GGGUAACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUAACGCC 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((......))_ nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(...).._ nucl1: 3, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 7 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random_loop-ff5e1a50/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random_loop-ff5e1a50/inputs/seq.fa: 1 curr_seq: _GGGUAACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUAACGCC 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((......))_ nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(...).._ nucl1: 3, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 7 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random_loop-ff5e1a50/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/random_loop-ff5e1a50/inputs/seq.fa: 1 curr_seq: _GGGUAACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUAACGCC 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((......))_ nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(...).._ nucl1: 3, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 7 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -4.926890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.926890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 29.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -4.926890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.926890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 29.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -4.926890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.926890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 29.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -4.926890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.926890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 29.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -4.926890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.926890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 29.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -4.926890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.926890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 29.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -4.926890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.926890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 29.990 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -4.926890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.926890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 29.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -4.926890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.926890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 29.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -4.926890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.926890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 29.990 (S_DIST_RNA) chem. 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: -116.546731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.546731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.946731 (E_RNA) where: Base-Base interactions energy: -64.467 where: short stacking energy: -26.702 Base-Backbone interact. energy: -0.095 local terms energy: -30.384679 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -8.078 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -1.649 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -119.989393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.989393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.288709 (E_RNA) where: Base-Base interactions energy: -63.546 where: short stacking energy: -25.609 Base-Backbone interact. energy: -0.000 local terms energy: -36.742163 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -8.248 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -5.656 Dist. restrs. and SS energy: -19.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -87.579821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.579821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.428968 (E_RNA) where: Base-Base interactions energy: -39.962 where: short stacking energy: -13.750 Base-Backbone interact. energy: -0.036 local terms energy: -28.431577 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -8.260 flat angles C4'-P-C4' energy: -4.344 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -0.668 Dist. restrs. and SS energy: -19.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -95.869249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.869249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.316693 (E_RNA) where: Base-Base interactions energy: -54.938 where: short stacking energy: -24.385 Base-Backbone interact. energy: 1.022 local terms energy: -28.401436 where: bonds (distance) C4'-P energy: -4.426 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -4.936 flat angles P-C4'-P energy: -4.810 tors. eta vs tors. theta energy: -6.018 Dist. restrs. and SS energy: -13.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -92.098757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.098757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.808314 (E_RNA) where: Base-Base interactions energy: -42.091 where: short stacking energy: -19.064 Base-Backbone interact. energy: -0.006 local terms energy: -30.711147 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -7.988 flat angles C4'-P-C4' energy: -4.998 flat angles P-C4'-P energy: -4.859 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: -19.290 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -103.480932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.480932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.824907 (E_RNA) where: Base-Base interactions energy: -53.630 where: short stacking energy: -22.399 Base-Backbone interact. energy: -0.001 local terms energy: -30.194112 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.248 flat angles P-C4'-P energy: -4.609 tors. eta vs tors. theta energy: -1.087 Dist. restrs. and SS energy: -19.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -76.440513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.440513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.632162 (E_RNA) where: Base-Base interactions energy: -37.850 where: short stacking energy: -12.960 Base-Backbone interact. energy: -0.170 local terms energy: -23.611986 where: bonds (distance) C4'-P energy: -7.174 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -5.565 flat angles P-C4'-P energy: -3.750 tors. eta vs tors. theta energy: 2.451 Dist. restrs. and SS energy: -14.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -93.528533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.528533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.928533 (E_RNA) where: Base-Base interactions energy: -54.090 where: short stacking energy: -20.110 Base-Backbone interact. energy: -0.030 local terms energy: -17.808362 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -5.173 flat angles C4'-P-C4' energy: 2.025 flat angles P-C4'-P energy: -4.440 tors. eta vs tors. theta energy: -3.200 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -101.613397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.613397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.013397 (E_RNA) where: Base-Base interactions energy: -56.311 where: short stacking energy: -19.254 Base-Backbone interact. energy: -0.011 local terms energy: -23.691407 where: bonds (distance) C4'-P energy: -6.909 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -4.656 flat angles P-C4'-P energy: -4.450 tors. eta vs tors. theta energy: 0.954 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -113.078917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.078917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.478917 (E_RNA) where: Base-Base interactions energy: -65.950 where: short stacking energy: -26.424 Base-Backbone interact. energy: 1.076 local terms energy: -26.605669 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -3.040 flat angles C4'-P-C4' energy: -7.437 flat angles P-C4'-P energy: -4.632 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -119.178011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.178011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.578011 (E_RNA) where: Base-Base interactions energy: -65.038 where: short stacking energy: -25.703 Base-Backbone interact. energy: -0.098 local terms energy: -32.442289 where: bonds (distance) C4'-P energy: -7.899 bonds (distance) P-C4' energy: -6.395 flat angles C4'-P-C4' energy: -8.603 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -130.603847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.603847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.003847 (E_RNA) where: Base-Base interactions energy: -71.813 where: short stacking energy: -30.655 Base-Backbone interact. energy: -1.017 local terms energy: -36.173671 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -8.455 flat angles P-C4'-P energy: -5.031 tors. eta vs tors. theta energy: -6.786 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -103.660225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.660225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.240864 (E_RNA) where: Base-Base interactions energy: -55.729 where: short stacking energy: -22.782 Base-Backbone interact. energy: -0.005 local terms energy: -28.506820 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -7.598 flat angles C4'-P-C4' energy: -3.861 flat angles P-C4'-P energy: -2.288 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: -19.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -93.261390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.261390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.597081 (E_RNA) where: Base-Base interactions energy: -53.789 where: short stacking energy: -18.479 Base-Backbone interact. energy: -0.042 local terms energy: -27.766568 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -8.778 flat angles C4'-P-C4' energy: -3.062 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -2.876 Dist. restrs. and SS energy: -11.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -91.036611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.036611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.241332 (E_RNA) where: Base-Base interactions energy: -48.668 where: short stacking energy: -19.980 Base-Backbone interact. energy: -0.100 local terms energy: -28.473957 where: bonds (distance) C4'-P energy: -5.564 bonds (distance) P-C4' energy: -5.432 flat angles C4'-P-C4' energy: -6.790 flat angles P-C4'-P energy: -5.473 tors. eta vs tors. theta energy: -5.214 Dist. restrs. and SS energy: -13.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -99.255002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.255002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.655002 (E_RNA) where: Base-Base interactions energy: -49.461 where: short stacking energy: -21.175 Base-Backbone interact. energy: -0.006 local terms energy: -28.187448 where: bonds (distance) C4'-P energy: -5.916 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -8.689 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: -0.423 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -114.688019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.688019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.088019 (E_RNA) where: Base-Base interactions energy: -68.860 where: short stacking energy: -30.582 Base-Backbone interact. energy: -0.001 local terms energy: -24.227619 where: bonds (distance) C4'-P energy: -3.133 bonds (distance) P-C4' energy: -7.371 flat angles C4'-P-C4' energy: -6.713 flat angles P-C4'-P energy: -2.373 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -105.784056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.784056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.822011 (E_RNA) where: Base-Base interactions energy: -62.669 where: short stacking energy: -32.533 Base-Backbone interact. energy: -0.082 local terms energy: -26.070465 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.675 flat angles P-C4'-P energy: -0.239 tors. eta vs tors. theta energy: -1.863 Dist. restrs. and SS energy: -16.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -96.912664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.912664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.206249 (E_RNA) where: Base-Base interactions energy: -57.783 where: short stacking energy: -11.450 Base-Backbone interact. energy: -0.050 local terms energy: -21.373824 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -8.109 flat angles C4'-P-C4' energy: -3.527 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: 2.244 Dist. restrs. and SS energy: -17.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -117.064968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.064968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.464968 (E_RNA) where: Base-Base interactions energy: -67.788 where: short stacking energy: -33.095 Base-Backbone interact. energy: -0.574 local terms energy: -27.102449 where: bonds (distance) C4'-P energy: -4.078 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -8.191 flat angles P-C4'-P energy: -1.405 tors. eta vs tors. theta energy: -5.311 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -129.218290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.218290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.432336 (E_RNA) where: Base-Base interactions energy: -73.446 where: short stacking energy: -27.026 Base-Backbone interact. energy: -0.808 local terms energy: -35.178498 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -7.212 flat angles P-C4'-P energy: -3.990 tors. eta vs tors. theta energy: -6.451 Dist. restrs. and SS energy: -19.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -124.180373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.180373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.580373 (E_RNA) where: Base-Base interactions energy: -68.036 where: short stacking energy: -29.421 Base-Backbone interact. energy: -0.851 local terms energy: -33.692550 where: bonds (distance) C4'-P energy: -6.942 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.429 flat angles P-C4'-P energy: -2.963 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -102.443511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.443511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.433470 (E_RNA) where: Base-Base interactions energy: -62.849 where: short stacking energy: -18.432 Base-Backbone interact. energy: -0.030 local terms energy: -29.554023 where: bonds (distance) C4'-P energy: -6.271 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.108 flat angles P-C4'-P energy: -2.824 tors. eta vs tors. theta energy: -4.288 Dist. restrs. and SS energy: -10.010 (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: 4 Temperature: 1.050000 Total energy: -109.319728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.319728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.719728 (E_RNA) where: Base-Base interactions energy: -53.249 where: short stacking energy: -21.237 Base-Backbone interact. energy: -0.001 local terms energy: -34.470307 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -6.641 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -4.622 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -104.365891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.365891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.822706 (E_RNA) where: Base-Base interactions energy: -54.573 where: short stacking energy: -27.506 Base-Backbone interact. energy: -0.000 local terms energy: -32.249851 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -7.593 flat angles P-C4'-P energy: -6.071 tors. eta vs tors. theta energy: -4.622 Dist. restrs. and SS energy: -17.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -104.551176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.551176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.124191 (E_RNA) where: Base-Base interactions energy: -54.926 where: short stacking energy: -29.189 Base-Backbone interact. energy: -0.000 local terms energy: -32.197757 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -7.665 flat angles P-C4'-P energy: -3.812 tors. eta vs tors. theta energy: -3.789 Dist. restrs. and SS energy: -17.427 (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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -106.225340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.225340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.458441 (E_RNA) where: Base-Base interactions energy: -59.022 where: short stacking energy: -23.644 Base-Backbone interact. energy: 1.141 local terms energy: -28.577445 where: bonds (distance) C4'-P energy: -5.395 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.761 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -1.119 Dist. restrs. and SS energy: -19.767 (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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -110.583174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.583174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.896422 (E_RNA) where: Base-Base interactions energy: -70.640 where: short stacking energy: -14.996 Base-Backbone interact. energy: -0.006 local terms energy: -20.250246 where: bonds (distance) C4'-P energy: -7.133 bonds (distance) P-C4' energy: -5.836 flat angles C4'-P-C4' energy: -4.623 flat angles P-C4'-P energy: -2.085 tors. eta vs tors. theta energy: -0.575 Dist. restrs. and SS energy: -19.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -112.870049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.870049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.270049 (E_RNA) where: Base-Base interactions energy: -63.111 where: short stacking energy: -26.027 Base-Backbone interact. energy: -0.000 local terms energy: -28.158482 where: bonds (distance) C4'-P energy: -7.518 bonds (distance) P-C4' energy: -3.196 flat angles C4'-P-C4' energy: -7.174 flat angles P-C4'-P energy: -3.808 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -107.677618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.677618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.882263 (E_RNA) where: Base-Base interactions energy: -65.510 where: short stacking energy: -31.781 Base-Backbone interact. energy: -0.001 local terms energy: -24.371370 where: bonds (distance) C4'-P energy: -2.703 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -6.912 flat angles P-C4'-P energy: -2.497 tors. eta vs tors. theta energy: -3.650 Dist. restrs. and SS energy: -17.795 (S_DIST_RNA) chem. 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: -128.074001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.074001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.474001 (E_RNA) where: Base-Base interactions energy: -73.740 where: short stacking energy: -24.589 Base-Backbone interact. energy: -0.009 local terms energy: -32.724659 where: bonds (distance) C4'-P energy: -6.681 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.674 flat angles P-C4'-P energy: -3.611 tors. eta vs tors. theta energy: -4.908 Dist. restrs. and SS energy: -21.600 (S_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: 5 Temperature: 0.950000 Total energy: -95.003137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.003137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.550128 (E_RNA) where: Base-Base interactions energy: -41.025 where: short stacking energy: -21.191 Base-Backbone interact. energy: -0.000 local terms energy: -34.524638 where: bonds (distance) C4'-P energy: -7.153 bonds (distance) P-C4' energy: -7.882 flat angles C4'-P-C4' energy: -7.954 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -5.846 Dist. restrs. and SS energy: -19.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -127.961156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.961156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.361156 (E_RNA) where: Base-Base interactions energy: -70.694 where: short stacking energy: -34.762 Base-Backbone interact. energy: -0.000 local terms energy: -35.667187 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -7.775 flat angles C4'-P-C4' energy: -5.818 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -7.675 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -106.637570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.637570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.037570 (E_RNA) where: Base-Base interactions energy: -54.683 where: short stacking energy: -21.554 Base-Backbone interact. energy: -0.025 local terms energy: -30.328977 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.490 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: -2.987 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -96.973407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.973407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.819744 (E_RNA) where: Base-Base interactions energy: -49.723 where: short stacking energy: -28.225 Base-Backbone interact. energy: -0.006 local terms energy: -32.090569 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -4.051 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -5.392 Dist. restrs. and SS energy: -15.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -117.052361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.052361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.452361 (E_RNA) where: Base-Base interactions energy: -63.799 where: short stacking energy: -26.288 Base-Backbone interact. energy: -0.018 local terms energy: -31.635604 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -5.895 flat angles P-C4'-P energy: -3.808 tors. eta vs tors. theta energy: -5.591 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -106.663488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.663488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.063488 (E_RNA) where: Base-Base interactions energy: -58.871 where: short stacking energy: -18.722 Base-Backbone interact. energy: -0.235 local terms energy: -25.956912 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -7.063 flat angles P-C4'-P energy: -2.742 tors. eta vs tors. theta energy: -1.300 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.250000 Total energy: -114.323554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.323554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.723554 (E_RNA) where: Base-Base interactions energy: -65.939 where: short stacking energy: -25.167 Base-Backbone interact. energy: -0.301 local terms energy: -26.483009 where: bonds (distance) C4'-P energy: -7.687 bonds (distance) P-C4' energy: -6.471 flat angles C4'-P-C4' energy: -7.716 flat angles P-C4'-P energy: 1.153 tors. eta vs tors. theta energy: -5.761 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -110.960980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.960980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.168894 (E_RNA) where: Base-Base interactions energy: -60.403 where: short stacking energy: -25.535 Base-Backbone interact. energy: -0.000 local terms energy: -30.765467 where: bonds (distance) C4'-P energy: -6.031 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -5.800 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -5.484 Dist. restrs. and SS energy: -19.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -112.136952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.136952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.536952 (E_RNA) where: Base-Base interactions energy: -61.054 where: short stacking energy: -34.348 Base-Backbone interact. energy: -0.001 local terms energy: -29.482202 where: bonds (distance) C4'-P energy: -6.759 bonds (distance) P-C4' energy: -5.803 flat angles C4'-P-C4' energy: -6.169 flat angles P-C4'-P energy: -4.624 tors. eta vs tors. theta energy: -6.126 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -129.756431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.756431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.156431 (E_RNA) where: Base-Base interactions energy: -69.053 where: short stacking energy: -32.277 Base-Backbone interact. energy: -0.001 local terms energy: -39.102723 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.640 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -8.573 Dist. restrs. and SS energy: -21.600 (S_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: 6 Temperature: 0.950000 Total energy: -97.772781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.772781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.775559 (E_RNA) where: Base-Base interactions energy: -45.738 where: short stacking energy: -23.463 Base-Backbone interact. energy: -0.006 local terms energy: -35.031281 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -7.505 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -5.081 Dist. restrs. and SS energy: -16.997 (S_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: 6 Temperature: 1.000000 Total energy: -122.822911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.822911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.222911 (E_RNA) where: Base-Base interactions energy: -69.082 where: short stacking energy: -26.468 Base-Backbone interact. energy: -1.182 local terms energy: -30.959537 where: bonds (distance) C4'-P energy: -7.968 bonds (distance) P-C4' energy: -5.339 flat angles C4'-P-C4' energy: -8.099 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -3.576 Dist. restrs. and SS energy: -21.600 (S_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: 6 Temperature: 1.050000 Total energy: -111.299965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.299965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.699965 (E_RNA) where: Base-Base interactions energy: -59.133 where: short stacking energy: -24.440 Base-Backbone interact. energy: -1.018 local terms energy: -29.549668 where: bonds (distance) C4'-P energy: -5.824 bonds (distance) P-C4' energy: -6.799 flat angles C4'-P-C4' energy: -7.212 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -120.701010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.701010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.920861 (E_RNA) where: Base-Base interactions energy: -67.694 where: short stacking energy: -27.341 Base-Backbone interact. energy: -0.000 local terms energy: -33.226416 where: bonds (distance) C4'-P energy: -7.446 bonds (distance) P-C4' energy: -7.368 flat angles C4'-P-C4' energy: -7.388 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -5.685 Dist. restrs. and SS energy: -19.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -100.352662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.352662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.546040 (E_RNA) where: Base-Base interactions energy: -56.392 where: short stacking energy: -25.785 Base-Backbone interact. energy: -0.001 local terms energy: -26.152278 where: bonds (distance) C4'-P energy: -5.297 bonds (distance) P-C4' energy: -8.072 flat angles C4'-P-C4' energy: -6.419 flat angles P-C4'-P energy: -3.411 tors. eta vs tors. theta energy: -2.953 Dist. restrs. and SS energy: -17.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -120.068870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.068870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.468870 (E_RNA) where: Base-Base interactions energy: -64.669 where: short stacking energy: -33.125 Base-Backbone interact. energy: -0.004 local terms energy: -33.795879 where: bonds (distance) C4'-P energy: -6.251 bonds (distance) P-C4' energy: -8.345 flat angles C4'-P-C4' energy: -5.672 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -7.903 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -108.375965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.375965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.696932 (E_RNA) where: Base-Base interactions energy: -60.010 where: short stacking energy: -26.237 Base-Backbone interact. energy: -1.195 local terms energy: -29.491777 where: bonds (distance) C4'-P energy: -5.299 bonds (distance) P-C4' energy: -6.704 flat angles C4'-P-C4' energy: -6.960 flat angles P-C4'-P energy: -5.204 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: -17.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -108.143267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.143267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.543267 (E_RNA) where: Base-Base interactions energy: -62.535 where: short stacking energy: -26.408 Base-Backbone interact. energy: -0.043 local terms energy: -23.965488 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -3.084 flat angles P-C4'-P energy: 0.301 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -116.176664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.176664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.398340 (E_RNA) where: Base-Base interactions energy: -61.675 where: short stacking energy: -17.390 Base-Backbone interact. energy: 0.135 local terms energy: -34.858799 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -5.904 flat angles C4'-P-C4' energy: -9.145 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -6.069 Dist. restrs. and SS energy: -19.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -129.312724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.312724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.712724 (E_RNA) where: Base-Base interactions energy: -73.636 where: short stacking energy: -28.802 Base-Backbone interact. energy: -0.001 local terms energy: -34.075971 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -8.281 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -3.848 tors. eta vs tors. theta energy: -7.251 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -125.564202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.564202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.964202 (E_RNA) where: Base-Base interactions energy: -68.700 where: short stacking energy: -30.649 Base-Backbone interact. energy: -0.002 local terms energy: -35.261921 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -7.399 flat angles P-C4'-P energy: -3.449 tors. eta vs tors. theta energy: -7.616 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -90.679507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.679507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.992461 (E_RNA) where: Base-Base interactions energy: -46.009 where: short stacking energy: -25.708 Base-Backbone interact. energy: -0.013 local terms energy: -30.970163 where: bonds (distance) C4'-P energy: -5.672 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.179 flat angles P-C4'-P energy: -3.360 tors. eta vs tors. theta energy: -6.414 Dist. restrs. and SS energy: -13.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -120.868593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.868593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.268593 (E_RNA) where: Base-Base interactions energy: -66.066 where: short stacking energy: -25.877 Base-Backbone interact. energy: -0.920 local terms energy: -32.282786 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -7.109 flat angles C4'-P-C4' energy: -5.367 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -6.868 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -107.656752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.656752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.425123 (E_RNA) where: Base-Base interactions energy: -67.676 where: short stacking energy: -23.025 Base-Backbone interact. energy: -0.002 local terms energy: -26.747246 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -4.677 flat angles C4'-P-C4' energy: -7.421 flat angles P-C4'-P energy: -1.869 tors. eta vs tors. theta energy: -6.054 Dist. restrs. and SS energy: -13.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -111.729210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.729210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.129210 (E_RNA) where: Base-Base interactions energy: -61.549 where: short stacking energy: -23.914 Base-Backbone interact. energy: -0.001 local terms energy: -28.579230 where: bonds (distance) C4'-P energy: -4.480 bonds (distance) P-C4' energy: -6.189 flat angles C4'-P-C4' energy: -5.691 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -104.370290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.370290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.399096 (E_RNA) where: Base-Base interactions energy: -66.468 where: short stacking energy: -27.116 Base-Backbone interact. energy: -0.100 local terms energy: -19.831630 where: bonds (distance) C4'-P energy: -2.997 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -1.170 flat angles P-C4'-P energy: -1.719 tors. eta vs tors. theta energy: -5.799 Dist. restrs. and SS energy: -17.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -117.571644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.571644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.971644 (E_RNA) where: Base-Base interactions energy: -62.514 where: short stacking energy: -26.830 Base-Backbone interact. energy: -0.000 local terms energy: -33.457086 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -7.305 flat angles C4'-P-C4' energy: -7.598 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -5.191 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -114.360284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.360284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.760284 (E_RNA) where: Base-Base interactions energy: -68.232 where: short stacking energy: -31.392 Base-Backbone interact. energy: -0.074 local terms energy: -24.454043 where: bonds (distance) C4'-P energy: -1.474 bonds (distance) P-C4' energy: -5.770 flat angles C4'-P-C4' energy: -5.665 flat angles P-C4'-P energy: -3.965 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -108.503764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.503764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.491447 (E_RNA) where: Base-Base interactions energy: -64.085 where: short stacking energy: -28.792 Base-Backbone interact. energy: -0.008 local terms energy: -28.398278 where: bonds (distance) C4'-P energy: -4.931 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -7.497 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: -1.090 Dist. restrs. and SS energy: -16.012 (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: 8 Temperature: 0.900000 Total energy: -127.716218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.716218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.116218 (E_RNA) where: Base-Base interactions energy: -71.703 where: short stacking energy: -26.454 Base-Backbone interact. energy: -1.387 local terms energy: -33.025261 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -7.404 flat angles C4'-P-C4' energy: -6.196 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: -6.773 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -125.119265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.119265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.519265 (E_RNA) where: Base-Base interactions energy: -70.632 where: short stacking energy: -27.046 Base-Backbone interact. energy: -1.056 local terms energy: -31.830940 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -6.797 flat angles P-C4'-P energy: -3.053 tors. eta vs tors. theta energy: -5.693 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -121.176943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.176943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.576943 (E_RNA) where: Base-Base interactions energy: -63.609 where: short stacking energy: -27.958 Base-Backbone interact. energy: -0.000 local terms energy: -35.967639 where: bonds (distance) C4'-P energy: -6.325 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -8.457 flat angles P-C4'-P energy: -2.935 tors. eta vs tors. theta energy: -8.690 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -91.580238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.580238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.717804 (E_RNA) where: Base-Base interactions energy: -42.940 where: short stacking energy: -16.265 Base-Backbone interact. energy: -0.090 local terms energy: -36.687271 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.467 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: -11.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -119.794442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.794442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.194442 (E_RNA) where: Base-Base interactions energy: -72.954 where: short stacking energy: -17.642 Base-Backbone interact. energy: -0.033 local terms energy: -25.208294 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -5.623 flat angles P-C4'-P energy: -0.821 tors. eta vs tors. theta energy: -2.323 Dist. restrs. and SS energy: -21.600 (S_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: 1.150000 Total energy: -102.879192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.879192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.279192 (E_RNA) where: Base-Base interactions energy: -54.912 where: short stacking energy: -26.048 Base-Backbone interact. energy: -0.002 local terms energy: -26.364380 where: bonds (distance) C4'-P energy: -7.298 bonds (distance) P-C4' energy: -8.345 flat angles C4'-P-C4' energy: -6.562 flat angles P-C4'-P energy: -2.442 tors. eta vs tors. theta energy: -1.718 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -121.344175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.344175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.943685 (E_RNA) where: Base-Base interactions energy: -69.783 where: short stacking energy: -36.430 Base-Backbone interact. energy: -0.000 local terms energy: -32.160307 where: bonds (distance) C4'-P energy: -5.526 bonds (distance) P-C4' energy: -7.664 flat angles C4'-P-C4' energy: -6.327 flat angles P-C4'-P energy: -5.557 tors. eta vs tors. theta energy: -7.087 Dist. restrs. and SS energy: -19.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -98.509949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.509949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.083733 (E_RNA) where: Base-Base interactions energy: -56.015 where: short stacking energy: -25.967 Base-Backbone interact. energy: -0.025 local terms energy: -25.043588 where: bonds (distance) C4'-P energy: -6.524 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -6.697 flat angles P-C4'-P energy: -3.597 tors. eta vs tors. theta energy: -0.868 Dist. restrs. and SS energy: -17.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -107.766760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.766760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.808005 (E_RNA) where: Base-Base interactions energy: -64.189 where: short stacking energy: -29.904 Base-Backbone interact. energy: -0.000 local terms energy: -25.618614 where: bonds (distance) C4'-P energy: -5.192 bonds (distance) P-C4' energy: -6.407 flat angles C4'-P-C4' energy: -5.545 flat angles P-C4'-P energy: -2.604 tors. eta vs tors. theta energy: -5.870 Dist. restrs. and SS energy: -17.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -113.809261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.809261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.289897 (E_RNA) where: Base-Base interactions energy: -62.494 where: short stacking energy: -28.961 Base-Backbone interact. energy: -0.014 local terms energy: -31.782685 where: bonds (distance) C4'-P energy: -4.008 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -7.034 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -6.371 Dist. restrs. and SS energy: -19.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -126.785420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.785420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.185420 (E_RNA) where: Base-Base interactions energy: -69.273 where: short stacking energy: -25.593 Base-Backbone interact. energy: -0.634 local terms energy: -35.278856 where: bonds (distance) C4'-P energy: -7.493 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -7.509 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -5.505 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -127.301673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.301673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.701673 (E_RNA) where: Base-Base interactions energy: -71.334 where: short stacking energy: -22.946 Base-Backbone interact. energy: -0.021 local terms energy: -34.346532 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -9.363 flat angles P-C4'-P energy: -3.668 tors. eta vs tors. theta energy: -4.562 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -123.177694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.177694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.577694 (E_RNA) where: Base-Base interactions energy: -70.519 where: short stacking energy: -25.157 Base-Backbone interact. energy: -0.085 local terms energy: -30.973815 where: bonds (distance) C4'-P energy: -4.364 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -8.069 flat angles P-C4'-P energy: -1.488 tors. eta vs tors. theta energy: -7.724 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -125.103601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.103601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.586426 (E_RNA) where: Base-Base interactions energy: -71.113 where: short stacking energy: -36.641 Base-Backbone interact. energy: -0.000 local terms energy: -34.472855 where: bonds (distance) C4'-P energy: -4.624 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.067 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: -9.259 Dist. restrs. and SS energy: -19.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -88.228813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.228813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.095971 (E_RNA) where: Base-Base interactions energy: -43.578 where: short stacking energy: -23.055 Base-Backbone interact. energy: -0.312 local terms energy: -29.206440 where: bonds (distance) C4'-P energy: -7.017 bonds (distance) P-C4' energy: -6.551 flat angles C4'-P-C4' energy: -6.698 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: -3.278 Dist. restrs. and SS energy: -15.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -121.089169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.089169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.489169 (E_RNA) where: Base-Base interactions energy: -64.369 where: short stacking energy: -28.657 Base-Backbone interact. energy: -0.000 local terms energy: -35.120169 where: bonds (distance) C4'-P energy: -8.789 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.079 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -5.054 Dist. restrs. and SS energy: -21.600 (S_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: 1.200000 Total energy: -100.644028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.644028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.904342 (E_RNA) where: Base-Base interactions energy: -53.591 where: short stacking energy: -20.169 Base-Backbone interact. energy: -0.011 local terms energy: -27.302579 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -5.483 flat angles C4'-P-C4' energy: -8.819 flat angles P-C4'-P energy: -3.885 tors. eta vs tors. theta energy: -1.751 Dist. restrs. and SS energy: -19.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -119.944766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.944766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.344766 (E_RNA) where: Base-Base interactions energy: -68.309 where: short stacking energy: -30.650 Base-Backbone interact. energy: -0.000 local terms energy: -30.035231 where: bonds (distance) C4'-P energy: -6.334 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -3.104 flat angles P-C4'-P energy: -3.586 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -107.847564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.847564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.060096 (E_RNA) where: Base-Base interactions energy: -62.280 where: short stacking energy: -27.300 Base-Backbone interact. energy: -0.031 local terms energy: -25.748760 where: bonds (distance) C4'-P energy: -6.090 bonds (distance) P-C4' energy: -6.116 flat angles C4'-P-C4' energy: -6.077 flat angles P-C4'-P energy: -3.998 tors. eta vs tors. theta energy: -3.469 Dist. restrs. and SS energy: -19.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -112.074678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.074678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.474678 (E_RNA) where: Base-Base interactions energy: -64.979 where: short stacking energy: -30.265 Base-Backbone interact. energy: -0.610 local terms energy: -24.886473 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -3.443 flat angles C4'-P-C4' energy: -6.331 flat angles P-C4'-P energy: -1.727 tors. eta vs tors. theta energy: -5.710 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -125.995060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.995060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.395060 (E_RNA) where: Base-Base interactions energy: -69.251 where: short stacking energy: -34.094 Base-Backbone interact. energy: -0.709 local terms energy: -34.435067 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.014 flat angles C4'-P-C4' energy: -8.730 flat angles P-C4'-P energy: -2.656 tors. eta vs tors. theta energy: -6.941 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -127.415973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.415973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.815973 (E_RNA) where: Base-Base interactions energy: -69.998 where: short stacking energy: -27.708 Base-Backbone interact. energy: -0.000 local terms energy: -35.818310 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -9.007 flat angles P-C4'-P energy: -2.018 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: -21.600 (S_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: 10 Temperature: 1.000000 Total energy: -125.136755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.136755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.536755 (E_RNA) where: Base-Base interactions energy: -72.054 where: short stacking energy: -29.264 Base-Backbone interact. energy: -0.841 local terms energy: -30.641758 where: bonds (distance) C4'-P energy: -7.398 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -6.884 flat angles P-C4'-P energy: -2.657 tors. eta vs tors. theta energy: -5.556 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -125.826448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.826448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.226448 (E_RNA) where: Base-Base interactions energy: -70.676 where: short stacking energy: -32.164 Base-Backbone interact. energy: -1.182 local terms energy: -32.369046 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -7.135 flat angles C4'-P-C4' energy: -6.246 flat angles P-C4'-P energy: -4.157 tors. eta vs tors. theta energy: -7.093 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -119.111229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.111229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.511229 (E_RNA) where: Base-Base interactions energy: -65.131 where: short stacking energy: -29.492 Base-Backbone interact. energy: -0.550 local terms energy: -31.830500 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -5.023 flat angles C4'-P-C4' energy: -6.184 flat angles P-C4'-P energy: -3.797 tors. eta vs tors. theta energy: -8.625 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -93.011613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.011613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.607938 (E_RNA) where: Base-Base interactions energy: -52.193 where: short stacking energy: -21.194 Base-Backbone interact. energy: -0.002 local terms energy: -27.412177 where: bonds (distance) C4'-P energy: -6.217 bonds (distance) P-C4' energy: -5.214 flat angles C4'-P-C4' energy: -7.074 flat angles P-C4'-P energy: -1.900 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: -13.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -120.278391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.278391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.678391 (E_RNA) where: Base-Base interactions energy: -69.123 where: short stacking energy: -29.283 Base-Backbone interact. energy: -0.122 local terms energy: -29.433436 where: bonds (distance) C4'-P energy: -4.726 bonds (distance) P-C4' energy: -6.889 flat angles C4'-P-C4' energy: -8.419 flat angles P-C4'-P energy: -4.564 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: -21.600 (S_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: 10 Temperature: 1.250000 Total energy: -103.218226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.218226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.618226 (E_RNA) where: Base-Base interactions energy: -56.652 where: short stacking energy: -18.114 Base-Backbone interact. energy: 0.665 local terms energy: -25.631290 where: bonds (distance) C4'-P energy: -5.701 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -4.535 flat angles P-C4'-P energy: -4.617 tors. eta vs tors. theta energy: -2.635 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -111.798000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.798000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.185462 (E_RNA) where: Base-Base interactions energy: -60.552 where: short stacking energy: -13.827 Base-Backbone interact. energy: -0.018 local terms energy: -31.615767 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -9.045 flat angles C4'-P-C4' energy: -7.501 flat angles P-C4'-P energy: -5.071 tors. eta vs tors. theta energy: -2.465 Dist. restrs. and SS energy: -19.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -96.184348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.184348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.358328 (E_RNA) where: Base-Base interactions energy: -59.912 where: short stacking energy: -13.093 Base-Backbone interact. energy: -0.076 local terms energy: -18.370402 where: bonds (distance) C4'-P energy: -4.026 bonds (distance) P-C4' energy: -7.721 flat angles C4'-P-C4' energy: -2.218 flat angles P-C4'-P energy: -5.340 tors. eta vs tors. theta energy: 0.936 Dist. restrs. and SS energy: -17.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -128.607677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.607677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.007677 (E_RNA) where: Base-Base interactions energy: -71.750 where: short stacking energy: -28.175 Base-Backbone interact. energy: -0.002 local terms energy: -35.255406 where: bonds (distance) C4'-P energy: -7.812 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -8.391 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: -5.095 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -127.358264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.358264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.758264 (E_RNA) where: Base-Base interactions energy: -67.627 where: short stacking energy: -30.353 Base-Backbone interact. energy: -0.684 local terms energy: -37.446691 where: bonds (distance) C4'-P energy: -7.554 bonds (distance) P-C4' energy: -7.598 flat angles C4'-P-C4' energy: -9.167 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -127.184667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.184667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.584667 (E_RNA) where: Base-Base interactions energy: -73.426 where: short stacking energy: -36.971 Base-Backbone interact. energy: -0.550 local terms energy: -31.609121 where: bonds (distance) C4'-P energy: -5.406 bonds (distance) P-C4' energy: -7.315 flat angles C4'-P-C4' energy: -8.972 flat angles P-C4'-P energy: -3.671 tors. eta vs tors. theta energy: -6.245 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -125.514047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.514047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.731403 (E_RNA) where: Base-Base interactions energy: -67.893 where: short stacking energy: -31.684 Base-Backbone interact. energy: -0.907 local terms energy: -36.931880 where: bonds (distance) C4'-P energy: -4.952 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -8.909 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: -8.799 Dist. restrs. and SS energy: -19.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -122.537664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.537664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.937664 (E_RNA) where: Base-Base interactions energy: -68.489 where: short stacking energy: -28.607 Base-Backbone interact. energy: -0.013 local terms energy: -32.435986 where: bonds (distance) C4'-P energy: -5.601 bonds (distance) P-C4' energy: -8.519 flat angles C4'-P-C4' energy: -6.800 flat angles P-C4'-P energy: -4.868 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -120.729674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.729674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.129674 (E_RNA) where: Base-Base interactions energy: -70.841 where: short stacking energy: -18.596 Base-Backbone interact. energy: 1.895 local terms energy: -30.184317 where: bonds (distance) C4'-P energy: -7.423 bonds (distance) P-C4' energy: -7.879 flat angles C4'-P-C4' energy: -5.938 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -2.798 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -87.453143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.453143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.016659 (E_RNA) where: Base-Base interactions energy: -40.882 where: short stacking energy: -17.538 Base-Backbone interact. energy: -0.122 local terms energy: -27.012515 where: bonds (distance) C4'-P energy: -5.307 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -4.009 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -3.280 Dist. restrs. and SS energy: -19.436 (S_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: 11 Temperature: 1.250000 Total energy: -119.073077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.073077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.473077 (E_RNA) where: Base-Base interactions energy: -66.775 where: short stacking energy: -29.260 Base-Backbone interact. energy: 1.450 local terms energy: -32.148294 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -6.851 flat angles C4'-P-C4' energy: -6.433 flat angles P-C4'-P energy: -3.323 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -98.757050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.757050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.506442 (E_RNA) where: Base-Base interactions energy: -56.722 where: short stacking energy: -24.373 Base-Backbone interact. energy: 1.238 local terms energy: -26.022420 where: bonds (distance) C4'-P energy: -6.852 bonds (distance) P-C4' energy: -6.029 flat angles C4'-P-C4' energy: -4.875 flat angles P-C4'-P energy: -2.960 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: -17.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -113.743836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.743836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.143836 (E_RNA) where: Base-Base interactions energy: -61.936 where: short stacking energy: -22.816 Base-Backbone interact. energy: -0.001 local terms energy: -30.207000 where: bonds (distance) C4'-P energy: -5.720 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -6.675 flat angles P-C4'-P energy: -3.641 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -129.182928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.182928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.582928 (E_RNA) where: Base-Base interactions energy: -70.798 where: short stacking energy: -34.362 Base-Backbone interact. energy: -1.054 local terms energy: -35.730918 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -7.294 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -7.607 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -128.046251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.046251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.446251 (E_RNA) where: Base-Base interactions energy: -71.226 where: short stacking energy: -29.895 Base-Backbone interact. energy: -0.866 local terms energy: -34.354875 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -8.586 flat angles P-C4'-P energy: -3.898 tors. eta vs tors. theta energy: -5.625 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -126.792895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.792895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.192895 (E_RNA) where: Base-Base interactions energy: -67.580 where: short stacking energy: -33.541 Base-Backbone interact. energy: -0.884 local terms energy: -36.728538 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -6.968 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -7.396 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -125.368733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.368733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.569662 (E_RNA) where: Base-Base interactions energy: -71.462 where: short stacking energy: -30.576 Base-Backbone interact. energy: -0.002 local terms energy: -34.105559 where: bonds (distance) C4'-P energy: -6.955 bonds (distance) P-C4' energy: -6.487 flat angles C4'-P-C4' energy: -8.744 flat angles P-C4'-P energy: -4.758 tors. eta vs tors. theta energy: -7.161 Dist. restrs. and SS energy: -19.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -121.976316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.976316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.376316 (E_RNA) where: Base-Base interactions energy: -66.670 where: short stacking energy: -32.613 Base-Backbone interact. energy: -0.001 local terms energy: -33.706160 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -5.178 flat angles C4'-P-C4' energy: -7.673 flat angles P-C4'-P energy: -4.838 tors. eta vs tors. theta energy: -7.514 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -119.636044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.636044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.036044 (E_RNA) where: Base-Base interactions energy: -67.034 where: short stacking energy: -25.423 Base-Backbone interact. energy: -0.415 local terms energy: -30.586871 where: bonds (distance) C4'-P energy: -7.394 bonds (distance) P-C4' energy: -8.551 flat angles C4'-P-C4' energy: -7.194 flat angles P-C4'-P energy: -3.393 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -118.795847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.795847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.195847 (E_RNA) where: Base-Base interactions energy: -67.159 where: short stacking energy: -32.936 Base-Backbone interact. energy: -0.177 local terms energy: -29.859645 where: bonds (distance) C4'-P energy: -5.828 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -5.067 flat angles P-C4'-P energy: -4.495 tors. eta vs tors. theta energy: -5.640 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -84.647602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.647602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.757558 (E_RNA) where: Base-Base interactions energy: -42.814 where: short stacking energy: -17.949 Base-Backbone interact. energy: -0.066 local terms energy: -28.878030 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -6.716 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -0.233 Dist. restrs. and SS energy: -12.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -115.322897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.322897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.722897 (E_RNA) where: Base-Base interactions energy: -66.164 where: short stacking energy: -30.370 Base-Backbone interact. energy: -0.435 local terms energy: -27.124562 where: bonds (distance) C4'-P energy: -4.852 bonds (distance) P-C4' energy: -4.364 flat angles C4'-P-C4' energy: -8.109 flat angles P-C4'-P energy: -4.287 tors. eta vs tors. theta energy: -5.513 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -112.439068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.439068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.631199 (E_RNA) where: Base-Base interactions energy: -70.389 where: short stacking energy: -31.337 Base-Backbone interact. energy: -0.000 local terms energy: -26.242247 where: bonds (distance) C4'-P energy: -4.790 bonds (distance) P-C4' energy: -2.434 flat angles C4'-P-C4' energy: -7.346 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -5.208 Dist. restrs. and SS energy: -15.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -132.328915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.328915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.728915 (E_RNA) where: Base-Base interactions energy: -71.421 where: short stacking energy: -28.113 Base-Backbone interact. energy: -0.000 local terms energy: -39.307488 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.298 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -127.826488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.826488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.226488 (E_RNA) where: Base-Base interactions energy: -69.422 where: short stacking energy: -29.031 Base-Backbone interact. energy: -0.002 local terms energy: -36.802500 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -8.796 flat angles C4'-P-C4' energy: -8.824 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -5.422 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -126.631408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.631408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.031408 (E_RNA) where: Base-Base interactions energy: -70.296 where: short stacking energy: -29.622 Base-Backbone interact. energy: -0.004 local terms energy: -34.732093 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -6.791 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -5.245 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -128.417349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.417349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.817349 (E_RNA) where: Base-Base interactions energy: -70.590 where: short stacking energy: -26.986 Base-Backbone interact. energy: -0.638 local terms energy: -35.589663 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -5.418 flat angles P-C4'-P energy: -5.547 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -122.877701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.877701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.086311 (E_RNA) where: Base-Base interactions energy: -67.870 where: short stacking energy: -26.678 Base-Backbone interact. energy: -0.055 local terms energy: -35.161067 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -7.171 flat angles C4'-P-C4' energy: -8.913 flat angles P-C4'-P energy: -3.123 tors. eta vs tors. theta energy: -7.397 Dist. restrs. and SS energy: -19.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -127.078429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.078429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.295335 (E_RNA) where: Base-Base interactions energy: -72.842 where: short stacking energy: -28.556 Base-Backbone interact. energy: -0.041 local terms energy: -34.412288 where: bonds (distance) C4'-P energy: -6.118 bonds (distance) P-C4' energy: -8.121 flat angles C4'-P-C4' energy: -8.777 flat angles P-C4'-P energy: -4.392 tors. eta vs tors. theta energy: -7.004 Dist. restrs. and SS energy: -19.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -120.532619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.532619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.932619 (E_RNA) where: Base-Base interactions energy: -70.932 where: short stacking energy: -27.110 Base-Backbone interact. energy: -0.001 local terms energy: -27.999644 where: bonds (distance) C4'-P energy: -4.835 bonds (distance) P-C4' energy: -4.391 flat angles C4'-P-C4' energy: -7.568 flat angles P-C4'-P energy: -2.675 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -115.803373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.803373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.203373 (E_RNA) where: Base-Base interactions energy: -61.305 where: short stacking energy: -24.594 Base-Backbone interact. energy: -0.001 local terms energy: -32.897007 where: bonds (distance) C4'-P energy: -6.951 bonds (distance) P-C4' energy: -5.376 flat angles C4'-P-C4' energy: -8.217 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -7.250 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -77.284450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.284450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.984567 (E_RNA) where: Base-Base interactions energy: -40.208 where: short stacking energy: -10.830 Base-Backbone interact. energy: -0.605 local terms energy: -22.171807 where: bonds (distance) C4'-P energy: -4.960 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -4.467 flat angles P-C4'-P energy: -3.288 tors. eta vs tors. theta energy: -0.136 Dist. restrs. and SS energy: -14.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -118.082593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.082593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.482593 (E_RNA) where: Base-Base interactions energy: -64.586 where: short stacking energy: -25.533 Base-Backbone interact. energy: -0.004 local terms energy: -31.892807 where: bonds (distance) C4'-P energy: -2.352 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -8.067 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -6.552 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -128.413063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.413063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.813063 (E_RNA) where: Base-Base interactions energy: -71.820 where: short stacking energy: -29.022 Base-Backbone interact. energy: -0.610 local terms energy: -34.383078 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -7.456 flat angles C4'-P-C4' energy: -7.061 flat angles P-C4'-P energy: -5.097 tors. eta vs tors. theta energy: -6.374 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -130.237529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.237529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.637529 (E_RNA) where: Base-Base interactions energy: -72.591 where: short stacking energy: -33.766 Base-Backbone interact. energy: -0.722 local terms energy: -35.324678 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -5.964 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -128.602665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.602665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.002665 (E_RNA) where: Base-Base interactions energy: -68.700 where: short stacking energy: -30.170 Base-Backbone interact. energy: -0.000 local terms energy: -38.302198 where: bonds (distance) C4'-P energy: -6.558 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -9.204 flat angles P-C4'-P energy: -4.940 tors. eta vs tors. theta energy: -8.731 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -126.088177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.088177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.488177 (E_RNA) where: Base-Base interactions energy: -70.235 where: short stacking energy: -30.046 Base-Backbone interact. energy: -0.000 local terms energy: -34.253511 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -8.418 flat angles P-C4'-P energy: -4.544 tors. eta vs tors. theta energy: -5.108 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.100000 Total energy: -126.024240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.024240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.424240 (E_RNA) where: Base-Base interactions energy: -69.744 where: short stacking energy: -28.871 Base-Backbone interact. energy: -1.181 local terms energy: -33.499019 where: bonds (distance) C4'-P energy: -7.215 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.550 flat angles P-C4'-P energy: -4.060 tors. eta vs tors. theta energy: -6.012 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -120.897992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.897992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.183935 (E_RNA) where: Base-Base interactions energy: -68.382 where: short stacking energy: -32.562 Base-Backbone interact. energy: -0.000 local terms energy: -32.801539 where: bonds (distance) C4'-P energy: -6.396 bonds (distance) P-C4' energy: -6.337 flat angles C4'-P-C4' energy: -8.413 flat angles P-C4'-P energy: -3.969 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: -19.714 (S_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: 14 Temperature: 1.200000 Total energy: -119.990791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.990791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.390791 (E_RNA) where: Base-Base interactions energy: -68.577 where: short stacking energy: -32.763 Base-Backbone interact. energy: -0.000 local terms energy: -29.812961 where: bonds (distance) C4'-P energy: -6.152 bonds (distance) P-C4' energy: -5.115 flat angles C4'-P-C4' energy: -7.255 flat angles P-C4'-P energy: -4.772 tors. eta vs tors. theta energy: -6.518 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -119.859447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.859447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.081018 (E_RNA) where: Base-Base interactions energy: -66.691 where: short stacking energy: -31.662 Base-Backbone interact. energy: 0.384 local terms energy: -33.773600 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -9.080 flat angles P-C4'-P energy: -2.186 tors. eta vs tors. theta energy: -7.206 Dist. restrs. and SS energy: -19.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -112.261319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.261319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.661319 (E_RNA) where: Base-Base interactions energy: -60.885 where: short stacking energy: -26.521 Base-Backbone interact. energy: -0.394 local terms energy: -29.382822 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -7.015 flat angles P-C4'-P energy: -3.488 tors. eta vs tors. theta energy: -3.868 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -79.921305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.921305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.528076 (E_RNA) where: Base-Base interactions energy: -40.370 where: short stacking energy: -24.972 Base-Backbone interact. energy: -0.075 local terms energy: -26.083144 where: bonds (distance) C4'-P energy: -6.330 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -6.631 flat angles P-C4'-P energy: -2.593 tors. eta vs tors. theta energy: -3.178 Dist. restrs. and SS energy: -13.393 (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: 15 Temperature: 0.900000 Total energy: -126.832671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.832671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.232671 (E_RNA) where: Base-Base interactions energy: -69.559 where: short stacking energy: -30.419 Base-Backbone interact. energy: -0.090 local terms energy: -35.583101 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -9.252 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -127.474565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.474565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.874565 (E_RNA) where: Base-Base interactions energy: -69.274 where: short stacking energy: -30.680 Base-Backbone interact. energy: -0.002 local terms energy: -36.598535 where: bonds (distance) C4'-P energy: -6.280 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -7.408 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -9.128 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -125.885629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.885629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.285629 (E_RNA) where: Base-Base interactions energy: -71.118 where: short stacking energy: -32.787 Base-Backbone interact. energy: -0.000 local terms energy: -33.166933 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -5.467 flat angles C4'-P-C4' energy: -8.330 flat angles P-C4'-P energy: -5.656 tors. eta vs tors. theta energy: -6.332 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -125.958185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.958185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.358185 (E_RNA) where: Base-Base interactions energy: -71.022 where: short stacking energy: -28.171 Base-Backbone interact. energy: -0.003 local terms energy: -33.333363 where: bonds (distance) C4'-P energy: -6.876 bonds (distance) P-C4' energy: -6.872 flat angles C4'-P-C4' energy: -7.469 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -7.018 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -124.226775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.226775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.626775 (E_RNA) where: Base-Base interactions energy: -66.415 where: short stacking energy: -28.841 Base-Backbone interact. energy: -0.635 local terms energy: -35.576200 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -6.369 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -4.858 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -122.738993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.738993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.977930 (E_RNA) where: Base-Base interactions energy: -75.182 where: short stacking energy: -32.089 Base-Backbone interact. energy: -0.873 local terms energy: -26.922685 where: bonds (distance) C4'-P energy: -5.626 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -2.701 flat angles P-C4'-P energy: -3.331 tors. eta vs tors. theta energy: -5.909 Dist. restrs. and SS energy: -19.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -115.608737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.608737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.008737 (E_RNA) where: Base-Base interactions energy: -66.508 where: short stacking energy: -25.515 Base-Backbone interact. energy: -0.042 local terms energy: -27.459234 where: bonds (distance) C4'-P energy: -2.960 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -8.849 flat angles P-C4'-P energy: -0.949 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: -21.600 (S_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: 15 Temperature: 1.250000 Total energy: -112.120011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.120011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.323869 (E_RNA) where: Base-Base interactions energy: -61.275 where: short stacking energy: -29.099 Base-Backbone interact. energy: -0.000 local terms energy: -31.049096 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -7.026 flat angles C4'-P-C4' energy: -4.445 flat angles P-C4'-P energy: -4.583 tors. eta vs tors. theta energy: -8.190 Dist. restrs. and SS energy: -19.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -114.273370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.273370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.673370 (E_RNA) where: Base-Base interactions energy: -57.539 where: short stacking energy: -21.802 Base-Backbone interact. energy: 0.314 local terms energy: -35.448579 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -9.039 flat angles C4'-P-C4' energy: -8.258 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -114.560529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.560529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.765306 (E_RNA) where: Base-Base interactions energy: -61.009 where: short stacking energy: -23.518 Base-Backbone interact. energy: -0.001 local terms energy: -33.755561 where: bonds (distance) C4'-P energy: -6.876 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -6.920 flat angles P-C4'-P energy: -3.652 tors. eta vs tors. theta energy: -7.885 Dist. restrs. and SS energy: -19.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -125.588746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.588746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.988746 (E_RNA) where: Base-Base interactions energy: -74.057 where: short stacking energy: -28.415 Base-Backbone interact. energy: -0.017 local terms energy: -29.914871 where: bonds (distance) C4'-P energy: -6.550 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -7.027 flat angles P-C4'-P energy: -2.176 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: -21.600 (S_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: 16 Temperature: 0.950000 Total energy: -128.140167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.140167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.540167 (E_RNA) where: Base-Base interactions energy: -70.602 where: short stacking energy: -32.287 Base-Backbone interact. energy: -0.001 local terms energy: -35.937350 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -7.364 flat angles C4'-P-C4' energy: -6.923 flat angles P-C4'-P energy: -4.295 tors. eta vs tors. theta energy: -8.790 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -124.916722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.916722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.316722 (E_RNA) where: Base-Base interactions energy: -70.082 where: short stacking energy: -28.134 Base-Backbone interact. energy: -0.000 local terms energy: -33.234717 where: bonds (distance) C4'-P energy: -6.591 bonds (distance) P-C4' energy: -6.548 flat angles C4'-P-C4' energy: -7.485 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -6.589 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -125.892848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.892848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.114219 (E_RNA) where: Base-Base interactions energy: -72.535 where: short stacking energy: -30.379 Base-Backbone interact. energy: -0.399 local terms energy: -33.180600 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -6.541 flat angles C4'-P-C4' energy: -7.540 flat angles P-C4'-P energy: -5.336 tors. eta vs tors. theta energy: -6.577 Dist. restrs. and SS energy: -19.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -120.265252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.265252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.665252 (E_RNA) where: Base-Base interactions energy: -65.640 where: short stacking energy: -26.313 Base-Backbone interact. energy: -0.013 local terms energy: -33.012836 where: bonds (distance) C4'-P energy: -6.496 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -6.565 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -6.573 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -124.287845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.287845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.687845 (E_RNA) where: Base-Base interactions energy: -69.774 where: short stacking energy: -27.641 Base-Backbone interact. energy: -0.004 local terms energy: -32.909545 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -5.802 flat angles C4'-P-C4' energy: -6.887 flat angles P-C4'-P energy: -2.825 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: -21.600 (S_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: 16 Temperature: 1.200000 Total energy: -117.535450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.535450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.935450 (E_RNA) where: Base-Base interactions energy: -65.925 where: short stacking energy: -27.903 Base-Backbone interact. energy: -0.042 local terms energy: -29.968112 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -3.670 flat angles C4'-P-C4' energy: -5.494 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -118.857458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.857458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.257458 (E_RNA) where: Base-Base interactions energy: -63.561 where: short stacking energy: -26.393 Base-Backbone interact. energy: -0.001 local terms energy: -33.695932 where: bonds (distance) C4'-P energy: -6.984 bonds (distance) P-C4' energy: -5.457 flat angles C4'-P-C4' energy: -6.653 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -8.511 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -120.304455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.304455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.704455 (E_RNA) where: Base-Base interactions energy: -67.515 where: short stacking energy: -29.693 Base-Backbone interact. energy: -0.434 local terms energy: -30.755046 where: bonds (distance) C4'-P energy: -5.679 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -6.984 flat angles P-C4'-P energy: -4.111 tors. eta vs tors. theta energy: -4.640 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -110.581386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.581386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.981386 (E_RNA) where: Base-Base interactions energy: -57.878 where: short stacking energy: -25.407 Base-Backbone interact. energy: -0.000 local terms energy: -31.102574 where: bonds (distance) C4'-P energy: -4.934 bonds (distance) P-C4' energy: -7.928 flat angles C4'-P-C4' energy: -5.543 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -6.410 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -128.412625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.412625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.812625 (E_RNA) where: Base-Base interactions energy: -71.598 where: short stacking energy: -34.362 Base-Backbone interact. energy: -0.637 local terms energy: -34.577816 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -8.325 flat angles P-C4'-P energy: -4.458 tors. eta vs tors. theta energy: -7.939 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -128.349691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.349691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.749691 (E_RNA) where: Base-Base interactions energy: -69.984 where: short stacking energy: -30.679 Base-Backbone interact. energy: -0.002 local terms energy: -36.764026 where: bonds (distance) C4'-P energy: -6.839 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -7.101 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: -21.600 (S_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: 17 Temperature: 1.000000 Total energy: -124.431406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.431406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.831406 (E_RNA) where: Base-Base interactions energy: -70.804 where: short stacking energy: -30.519 Base-Backbone interact. energy: -0.003 local terms energy: -32.024084 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -4.002 flat angles P-C4'-P energy: -4.820 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -123.868857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.868857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.268857 (E_RNA) where: Base-Base interactions energy: -71.716 where: short stacking energy: -30.860 Base-Backbone interact. energy: -0.103 local terms energy: -30.450345 where: bonds (distance) C4'-P energy: -5.787 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.483 flat angles P-C4'-P energy: -2.713 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -116.174115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.174115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.899873 (E_RNA) where: Base-Base interactions energy: -63.920 where: short stacking energy: -31.049 Base-Backbone interact. energy: -0.004 local terms energy: -32.976570 where: bonds (distance) C4'-P energy: -6.222 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -8.146 flat angles P-C4'-P energy: -4.518 tors. eta vs tors. theta energy: -5.895 Dist. restrs. and SS energy: -19.274 (S_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: 17 Temperature: 1.150000 Total energy: -123.412696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.412696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.812696 (E_RNA) where: Base-Base interactions energy: -70.723 where: short stacking energy: -32.098 Base-Backbone interact. energy: -1.015 local terms energy: -30.075209 where: bonds (distance) C4'-P energy: -5.068 bonds (distance) P-C4' energy: -6.149 flat angles C4'-P-C4' energy: -7.730 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: -6.479 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -115.914352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.914352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.314352 (E_RNA) where: Base-Base interactions energy: -68.790 where: short stacking energy: -25.974 Base-Backbone interact. energy: -0.333 local terms energy: -25.191552 where: bonds (distance) C4'-P energy: -4.972 bonds (distance) P-C4' energy: -3.678 flat angles C4'-P-C4' energy: -5.784 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -3.510 Dist. restrs. and SS energy: -21.600 (S_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: 17 Temperature: 1.250000 Total energy: -107.692660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.692660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.970754 (E_RNA) where: Base-Base interactions energy: -59.437 where: short stacking energy: -25.531 Base-Backbone interact. energy: -0.001 local terms energy: -28.533087 where: bonds (distance) C4'-P energy: -4.504 bonds (distance) P-C4' energy: -8.643 flat angles C4'-P-C4' energy: -7.855 flat angles P-C4'-P energy: -2.426 tors. eta vs tors. theta energy: -5.105 Dist. restrs. and SS energy: -19.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -111.498200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.498200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.810388 (E_RNA) where: Base-Base interactions energy: -59.314 where: short stacking energy: -25.112 Base-Backbone interact. energy: -0.002 local terms energy: -32.494478 where: bonds (distance) C4'-P energy: -3.651 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -8.759 flat angles P-C4'-P energy: -5.543 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: -19.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -107.907787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.907787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.127996 (E_RNA) where: Base-Base interactions energy: -60.066 where: short stacking energy: -29.848 Base-Backbone interact. energy: -0.014 local terms energy: -28.047219 where: bonds (distance) C4'-P energy: -3.945 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -7.920 flat angles P-C4'-P energy: -1.610 tors. eta vs tors. theta energy: -5.693 Dist. restrs. and SS energy: -19.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -128.104412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.104412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.504412 (E_RNA) where: Base-Base interactions energy: -68.853 where: short stacking energy: -32.509 Base-Backbone interact. energy: -0.808 local terms energy: -36.842870 where: bonds (distance) C4'-P energy: -8.590 bonds (distance) P-C4' energy: -9.309 flat angles C4'-P-C4' energy: -6.704 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -127.352453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.352453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.752453 (E_RNA) where: Base-Base interactions energy: -68.445 where: short stacking energy: -31.752 Base-Backbone interact. energy: -0.001 local terms energy: -37.306475 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.477 flat angles P-C4'-P energy: -4.074 tors. eta vs tors. theta energy: -8.771 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -127.001938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.001938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.401938 (E_RNA) where: Base-Base interactions energy: -71.537 where: short stacking energy: -30.138 Base-Backbone interact. energy: -0.550 local terms energy: -33.315265 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -6.538 flat angles C4'-P-C4' energy: -8.235 flat angles P-C4'-P energy: -5.304 tors. eta vs tors. theta energy: -6.184 Dist. restrs. and SS energy: -21.600 (S_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: 18 Temperature: 1.050000 Total energy: -124.043325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.043325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.443325 (E_RNA) where: Base-Base interactions energy: -67.508 where: short stacking energy: -29.476 Base-Backbone interact. energy: -0.004 local terms energy: -34.931102 where: bonds (distance) C4'-P energy: -7.824 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -8.866 flat angles P-C4'-P energy: -4.939 tors. eta vs tors. theta energy: -5.522 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -117.074615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.074615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.423624 (E_RNA) where: Base-Base interactions energy: -66.925 where: short stacking energy: -30.023 Base-Backbone interact. energy: -0.022 local terms energy: -30.476350 where: bonds (distance) C4'-P energy: -5.960 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -7.787 flat angles P-C4'-P energy: -4.285 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: -19.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -117.672365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.672365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.072365 (E_RNA) where: Base-Base interactions energy: -63.102 where: short stacking energy: -26.208 Base-Backbone interact. energy: -0.448 local terms energy: -32.522564 where: bonds (distance) C4'-P energy: -6.677 bonds (distance) P-C4' energy: -7.196 flat angles C4'-P-C4' energy: -7.546 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -5.221 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -120.823971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.823971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.223971 (E_RNA) where: Base-Base interactions energy: -67.890 where: short stacking energy: -32.811 Base-Backbone interact. energy: -0.000 local terms energy: -31.333572 where: bonds (distance) C4'-P energy: -6.674 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -4.134 flat angles P-C4'-P energy: -4.017 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: -21.600 (S_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: 18 Temperature: 1.250000 Total energy: -110.215779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.215779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.047180 (E_RNA) where: Base-Base interactions energy: -62.462 where: short stacking energy: -19.660 Base-Backbone interact. energy: -1.973 local terms energy: -28.611973 where: bonds (distance) C4'-P energy: -4.526 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.793 flat angles P-C4'-P energy: -4.470 tors. eta vs tors. theta energy: -3.420 Dist. restrs. and SS energy: -17.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -112.388398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.388398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.656284 (E_RNA) where: Base-Base interactions energy: -59.604 where: short stacking energy: -27.988 Base-Backbone interact. energy: -0.013 local terms energy: -33.039190 where: bonds (distance) C4'-P energy: -5.005 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.888 flat angles P-C4'-P energy: -4.187 tors. eta vs tors. theta energy: -7.064 Dist. restrs. and SS energy: -19.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -118.378504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.378504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.778504 (E_RNA) where: Base-Base interactions energy: -64.935 where: short stacking energy: -25.168 Base-Backbone interact. energy: -0.102 local terms energy: -31.741312 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -5.693 flat angles C4'-P-C4' energy: -8.687 flat angles P-C4'-P energy: -3.761 tors. eta vs tors. theta energy: -6.278 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -129.187716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.187716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.587716 (E_RNA) where: Base-Base interactions energy: -76.026 where: short stacking energy: -33.122 Base-Backbone interact. energy: -0.397 local terms energy: -31.164346 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -6.973 flat angles C4'-P-C4' energy: -5.291 flat angles P-C4'-P energy: -4.052 tors. eta vs tors. theta energy: -7.020 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -129.309816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.309816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.709816 (E_RNA) where: Base-Base interactions energy: -70.182 where: short stacking energy: -32.158 Base-Backbone interact. energy: -0.001 local terms energy: -37.527684 where: bonds (distance) C4'-P energy: -7.554 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -7.775 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -7.185 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -125.987959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.987959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.387959 (E_RNA) where: Base-Base interactions energy: -70.595 where: short stacking energy: -32.732 Base-Backbone interact. energy: -0.003 local terms energy: -33.789351 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -4.800 flat angles C4'-P-C4' energy: -7.045 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -8.937 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -123.900077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.900077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.680668 (E_RNA) where: Base-Base interactions energy: -65.746 where: short stacking energy: -36.672 Base-Backbone interact. energy: -1.539 local terms energy: -41.395466 where: bonds (distance) C4'-P energy: -6.326 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -8.818 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -10.032 Dist. restrs. and SS energy: -15.219 (S_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: 19 Temperature: 1.100000 Total energy: -121.936903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.936903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.336903 (E_RNA) where: Base-Base interactions energy: -67.612 where: short stacking energy: -30.519 Base-Backbone interact. energy: -0.349 local terms energy: -32.375554 where: bonds (distance) C4'-P energy: -6.643 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -6.236 flat angles P-C4'-P energy: -3.927 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -120.982333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.982333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.382333 (E_RNA) where: Base-Base interactions energy: -63.024 where: short stacking energy: -24.975 Base-Backbone interact. energy: -0.397 local terms energy: -35.961171 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -6.724 flat angles P-C4'-P energy: -3.978 tors. eta vs tors. theta energy: -8.287 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -116.560168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.560168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.105085 (E_RNA) where: Base-Base interactions energy: -68.957 where: short stacking energy: -35.513 Base-Backbone interact. energy: -0.021 local terms energy: -30.127049 where: bonds (distance) C4'-P energy: -3.671 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -7.999 flat angles P-C4'-P energy: -4.748 tors. eta vs tors. theta energy: -5.932 Dist. restrs. and SS energy: -17.455 (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: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -121.636472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.636472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.036472 (E_RNA) where: Base-Base interactions energy: -67.792 where: short stacking energy: -31.561 Base-Backbone interact. energy: -0.009 local terms energy: -32.235304 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -6.506 flat angles P-C4'-P energy: -2.381 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -105.464583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.464583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.733151 (E_RNA) where: Base-Base interactions energy: -59.289 where: short stacking energy: -27.663 Base-Backbone interact. energy: -0.006 local terms energy: -26.437704 where: bonds (distance) C4'-P energy: -6.516 bonds (distance) P-C4' energy: -7.073 flat angles C4'-P-C4' energy: -6.555 flat angles P-C4'-P energy: -3.320 tors. eta vs tors. theta energy: -2.974 Dist. restrs. and SS energy: -19.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -110.285685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.285685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.443038 (E_RNA) where: Base-Base interactions energy: -64.568 where: short stacking energy: -25.637 Base-Backbone interact. energy: -0.011 local terms energy: -27.863515 where: bonds (distance) C4'-P energy: -5.307 bonds (distance) P-C4' energy: -7.107 flat angles C4'-P-C4' energy: -7.129 flat angles P-C4'-P energy: -1.291 tors. eta vs tors. theta energy: -7.030 Dist. restrs. and SS energy: -17.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -130.319830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.319830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.719830 (E_RNA) where: Base-Base interactions energy: -73.526 where: short stacking energy: -31.140 Base-Backbone interact. energy: -1.054 local terms energy: -34.139982 where: bonds (distance) C4'-P energy: -6.963 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -8.184 flat angles P-C4'-P energy: -4.095 tors. eta vs tors. theta energy: -6.875 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -123.588495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.588495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.797335 (E_RNA) where: Base-Base interactions energy: -66.435 where: short stacking energy: -21.793 Base-Backbone interact. energy: -0.002 local terms energy: -37.360691 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.287 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -5.560 Dist. restrs. and SS energy: -19.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -126.240012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.240012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.640012 (E_RNA) where: Base-Base interactions energy: -69.049 where: short stacking energy: -35.392 Base-Backbone interact. energy: -0.000 local terms energy: -35.590591 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -7.036 flat angles C4'-P-C4' energy: -8.887 flat angles P-C4'-P energy: -2.719 tors. eta vs tors. theta energy: -9.389 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -119.148983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.148983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.783985 (E_RNA) where: Base-Base interactions energy: -63.227 where: short stacking energy: -29.269 Base-Backbone interact. energy: -0.000 local terms energy: -36.557378 where: bonds (distance) C4'-P energy: -6.586 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -8.285 flat angles P-C4'-P energy: -3.797 tors. eta vs tors. theta energy: -9.081 Dist. restrs. and SS energy: -19.365 (S_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: 20 Temperature: 1.100000 Total energy: -122.224936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.224936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.624936 (E_RNA) where: Base-Base interactions energy: -71.319 where: short stacking energy: -30.015 Base-Backbone interact. energy: -0.156 local terms energy: -29.150626 where: bonds (distance) C4'-P energy: -4.873 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -6.284 flat angles P-C4'-P energy: -2.396 tors. eta vs tors. theta energy: -6.697 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -127.944295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.944295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.344295 (E_RNA) where: Base-Base interactions energy: -67.003 where: short stacking energy: -31.559 Base-Backbone interact. energy: -0.208 local terms energy: -39.133425 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -8.389 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -8.261 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -112.395035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.395035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.795035 (E_RNA) where: Base-Base interactions energy: -60.550 where: short stacking energy: -23.586 Base-Backbone interact. energy: 0.910 local terms energy: -31.155737 where: bonds (distance) C4'-P energy: -6.226 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -4.955 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: -5.783 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -119.159578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.159578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.405014 (E_RNA) where: Base-Base interactions energy: -63.760 where: short stacking energy: -30.366 Base-Backbone interact. energy: -0.000 local terms energy: -35.644376 where: bonds (distance) C4'-P energy: -5.811 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -8.139 flat angles P-C4'-P energy: -3.529 tors. eta vs tors. theta energy: -9.072 Dist. restrs. and SS energy: -19.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -121.531510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.531510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.931510 (E_RNA) where: Base-Base interactions energy: -67.913 where: short stacking energy: -28.044 Base-Backbone interact. energy: -0.001 local terms energy: -32.017972 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -6.850 flat angles P-C4'-P energy: -1.926 tors. eta vs tors. theta energy: -7.801 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -109.717659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.717659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.117659 (E_RNA) where: Base-Base interactions energy: -56.780 where: short stacking energy: -20.618 Base-Backbone interact. energy: -0.927 local terms energy: -30.411413 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -7.080 flat angles C4'-P-C4' energy: -6.749 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: -3.410 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -127.104567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.104567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.504567 (E_RNA) where: Base-Base interactions energy: -71.453 where: short stacking energy: -30.599 Base-Backbone interact. energy: -0.008 local terms energy: -34.043550 where: bonds (distance) C4'-P energy: -6.856 bonds (distance) P-C4' energy: -7.219 flat angles C4'-P-C4' energy: -6.983 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -6.475 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -124.910495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.910495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.310495 (E_RNA) where: Base-Base interactions energy: -73.231 where: short stacking energy: -28.643 Base-Backbone interact. energy: -0.000 local terms energy: -30.079422 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -6.238 flat angles P-C4'-P energy: -0.849 tors. eta vs tors. theta energy: -6.804 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -122.380462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.380462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.589554 (E_RNA) where: Base-Base interactions energy: -70.080 where: short stacking energy: -26.788 Base-Backbone interact. energy: -0.273 local terms energy: -32.236595 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -6.305 flat angles C4'-P-C4' energy: -5.103 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -7.277 Dist. restrs. and SS energy: -19.791 (S_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: 21 Temperature: 1.050000 Total energy: -124.744864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.744864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.144864 (E_RNA) where: Base-Base interactions energy: -65.308 where: short stacking energy: -27.493 Base-Backbone interact. energy: -0.001 local terms energy: -37.835792 where: bonds (distance) C4'-P energy: -7.187 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.934 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -117.279616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.279616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.679616 (E_RNA) where: Base-Base interactions energy: -62.921 where: short stacking energy: -23.673 Base-Backbone interact. energy: -0.002 local terms energy: -32.756938 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -5.483 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -119.386082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.386082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.592952 (E_RNA) where: Base-Base interactions energy: -66.959 where: short stacking energy: -31.000 Base-Backbone interact. energy: 0.307 local terms energy: -32.941044 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -7.801 flat angles P-C4'-P energy: -1.640 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: -19.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -119.075497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.075497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.475497 (E_RNA) where: Base-Base interactions energy: -63.798 where: short stacking energy: -24.842 Base-Backbone interact. energy: -0.872 local terms energy: -32.804572 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -6.622 flat angles C4'-P-C4' energy: -7.922 flat angles P-C4'-P energy: -4.819 tors. eta vs tors. theta energy: -6.414 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -115.056491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.056491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.456491 (E_RNA) where: Base-Base interactions energy: -65.450 where: short stacking energy: -27.781 Base-Backbone interact. energy: -0.008 local terms energy: -27.999212 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -6.352 flat angles C4'-P-C4' energy: -6.511 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -3.407 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -111.186682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.186682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.258186 (E_RNA) where: Base-Base interactions energy: -66.813 where: short stacking energy: -19.906 Base-Backbone interact. energy: -0.016 local terms energy: -26.429534 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -3.662 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -1.053 Dist. restrs. and SS energy: -17.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -115.113921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.113921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.513921 (E_RNA) where: Base-Base interactions energy: -64.732 where: short stacking energy: -26.651 Base-Backbone interact. energy: -0.000 local terms energy: -28.781243 where: bonds (distance) C4'-P energy: -6.938 bonds (distance) P-C4' energy: -4.998 flat angles C4'-P-C4' energy: -8.215 flat angles P-C4'-P energy: -5.206 tors. eta vs tors. theta energy: -3.423 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -132.005888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.005888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.213577 (E_RNA) where: Base-Base interactions energy: -78.558 where: short stacking energy: -33.646 Base-Backbone interact. energy: -1.303 local terms energy: -32.352479 where: bonds (distance) C4'-P energy: -7.461 bonds (distance) P-C4' energy: -7.012 flat angles C4'-P-C4' energy: -5.445 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: -19.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -124.759137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.759137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.159137 (E_RNA) where: Base-Base interactions energy: -70.843 where: short stacking energy: -33.366 Base-Backbone interact. energy: -0.000 local terms energy: -32.316200 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -7.652 flat angles P-C4'-P energy: -3.313 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: -21.600 (S_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: 22 Temperature: 1.000000 Total energy: -127.280066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.280066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.680066 (E_RNA) where: Base-Base interactions energy: -72.010 where: short stacking energy: -27.902 Base-Backbone interact. energy: -0.000 local terms energy: -33.669709 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -7.337 flat angles C4'-P-C4' energy: -7.073 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -4.732 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -124.981662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.981662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.381662 (E_RNA) where: Base-Base interactions energy: -68.823 where: short stacking energy: -31.134 Base-Backbone interact. energy: -0.000 local terms energy: -34.558353 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -6.336 flat angles C4'-P-C4' energy: -7.169 flat angles P-C4'-P energy: -4.219 tors. eta vs tors. theta energy: -8.874 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -121.251322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.251322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.651322 (E_RNA) where: Base-Base interactions energy: -68.563 where: short stacking energy: -21.548 Base-Backbone interact. energy: -0.495 local terms energy: -30.593383 where: bonds (distance) C4'-P energy: -7.253 bonds (distance) P-C4' energy: -8.774 flat angles C4'-P-C4' energy: -5.719 flat angles P-C4'-P energy: -5.549 tors. eta vs tors. theta energy: -3.299 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -115.536056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.536056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.683507 (E_RNA) where: Base-Base interactions energy: -68.020 where: short stacking energy: -28.528 Base-Backbone interact. energy: -0.027 local terms energy: -29.636605 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -5.547 flat angles C4'-P-C4' energy: -4.284 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -4.859 Dist. restrs. and SS energy: -17.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -114.796870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.796870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.196870 (E_RNA) where: Base-Base interactions energy: -64.019 where: short stacking energy: -16.292 Base-Backbone interact. energy: -0.645 local terms energy: -28.532830 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -6.857 flat angles P-C4'-P energy: -5.226 tors. eta vs tors. theta energy: -0.645 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -112.957052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.957052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.298268 (E_RNA) where: Base-Base interactions energy: -62.275 where: short stacking energy: -31.635 Base-Backbone interact. energy: -0.001 local terms energy: -31.022708 where: bonds (distance) C4'-P energy: -8.114 bonds (distance) P-C4' energy: -4.490 flat angles C4'-P-C4' energy: -6.407 flat angles P-C4'-P energy: -4.727 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: -19.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -116.394765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.394765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.794765 (E_RNA) where: Base-Base interactions energy: -59.338 where: short stacking energy: -19.288 Base-Backbone interact. energy: -0.006 local terms energy: -35.451320 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -7.871 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -7.457 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -107.502220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.502220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.776323 (E_RNA) where: Base-Base interactions energy: -63.951 where: short stacking energy: -29.025 Base-Backbone interact. energy: -0.002 local terms energy: -25.822519 where: bonds (distance) C4'-P energy: -1.576 bonds (distance) P-C4' energy: -6.259 flat angles C4'-P-C4' energy: -8.726 flat angles P-C4'-P energy: -3.901 tors. eta vs tors. theta energy: -5.361 Dist. restrs. and SS energy: -17.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -128.212220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.212220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.612220 (E_RNA) where: Base-Base interactions energy: -71.126 where: short stacking energy: -33.202 Base-Backbone interact. energy: -1.131 local terms energy: -34.356159 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -6.854 flat angles C4'-P-C4' energy: -7.826 flat angles P-C4'-P energy: -4.977 tors. eta vs tors. theta energy: -6.613 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -123.245721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.245721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.645721 (E_RNA) where: Base-Base interactions energy: -67.708 where: short stacking energy: -31.020 Base-Backbone interact. energy: -0.873 local terms energy: -33.064284 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -6.398 flat angles C4'-P-C4' energy: -8.288 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -4.473 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -126.738445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.738445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.138445 (E_RNA) where: Base-Base interactions energy: -72.344 where: short stacking energy: -30.852 Base-Backbone interact. energy: -0.000 local terms energy: -32.794596 where: bonds (distance) C4'-P energy: -7.518 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.634 flat angles P-C4'-P energy: -3.124 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -124.747311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.747311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.147311 (E_RNA) where: Base-Base interactions energy: -70.563 where: short stacking energy: -29.497 Base-Backbone interact. energy: -0.362 local terms energy: -32.222381 where: bonds (distance) C4'-P energy: -2.367 bonds (distance) P-C4' energy: -7.273 flat angles C4'-P-C4' energy: -7.801 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -8.566 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -123.962809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.962809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.362809 (E_RNA) where: Base-Base interactions energy: -68.030 where: short stacking energy: -29.602 Base-Backbone interact. energy: -1.055 local terms energy: -33.277840 where: bonds (distance) C4'-P energy: -4.794 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -7.033 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -121.492331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.492331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.892331 (E_RNA) where: Base-Base interactions energy: -69.696 where: short stacking energy: -27.816 Base-Backbone interact. energy: -0.129 local terms energy: -30.067362 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -3.692 flat angles C4'-P-C4' energy: -5.785 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -6.191 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -112.115400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.115400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.288337 (E_RNA) where: Base-Base interactions energy: -58.755 where: short stacking energy: -31.977 Base-Backbone interact. energy: -0.000 local terms energy: -35.533739 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.302 flat angles P-C4'-P energy: -6.070 tors. eta vs tors. theta energy: -6.739 Dist. restrs. and SS energy: -17.827 (S_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: 23 Temperature: 1.250000 Total energy: -115.467455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.467455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.807379 (E_RNA) where: Base-Base interactions energy: -60.295 where: short stacking energy: -31.140 Base-Backbone interact. energy: -0.264 local terms energy: -35.248383 where: bonds (distance) C4'-P energy: -6.007 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -8.709 flat angles P-C4'-P energy: -4.038 tors. eta vs tors. theta energy: -8.330 Dist. restrs. and SS energy: -19.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -121.753100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.753100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.153100 (E_RNA) where: Base-Base interactions energy: -62.252 where: short stacking energy: -28.209 Base-Backbone interact. energy: -0.001 local terms energy: -37.900385 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -8.269 flat angles P-C4'-P energy: -4.976 tors. eta vs tors. theta energy: -8.242 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -105.388951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.388951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.603567 (E_RNA) where: Base-Base interactions energy: -61.977 where: short stacking energy: -18.795 Base-Backbone interact. energy: -0.301 local terms energy: -23.326033 where: bonds (distance) C4'-P energy: -5.369 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -2.592 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -2.074 Dist. restrs. and SS energy: -19.785 (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: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -124.358058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.358058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.136930 (E_RNA) where: Base-Base interactions energy: -77.242 where: short stacking energy: -26.683 Base-Backbone interact. energy: -0.029 local terms energy: -31.866221 where: bonds (distance) C4'-P energy: -4.695 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.548 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -5.433 Dist. restrs. and SS energy: -15.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -129.338733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.338733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.738733 (E_RNA) where: Base-Base interactions energy: -71.880 where: short stacking energy: -35.068 Base-Backbone interact. energy: -1.054 local terms energy: -34.804283 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -7.502 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -4.715 tors. eta vs tors. theta energy: -7.325 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -124.754239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.754239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.154239 (E_RNA) where: Base-Base interactions energy: -69.099 where: short stacking energy: -26.765 Base-Backbone interact. energy: -0.000 local terms energy: -34.055058 where: bonds (distance) C4'-P energy: -4.442 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.911 flat angles P-C4'-P energy: -5.355 tors. eta vs tors. theta energy: -7.769 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -124.499476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.499476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.899476 (E_RNA) where: Base-Base interactions energy: -72.913 where: short stacking energy: -28.027 Base-Backbone interact. energy: -0.055 local terms energy: -29.931642 where: bonds (distance) C4'-P energy: -6.256 bonds (distance) P-C4' energy: -6.585 flat angles C4'-P-C4' energy: -6.336 flat angles P-C4'-P energy: -4.332 tors. eta vs tors. theta energy: -6.424 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -120.112620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.112620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.450741 (E_RNA) where: Base-Base interactions energy: -65.365 where: short stacking energy: -34.108 Base-Backbone interact. energy: -0.000 local terms energy: -35.085845 where: bonds (distance) C4'-P energy: -5.609 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -7.837 flat angles P-C4'-P energy: -5.891 tors. eta vs tors. theta energy: -6.195 Dist. restrs. and SS energy: -19.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -114.933679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.933679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.333679 (E_RNA) where: Base-Base interactions energy: -62.681 where: short stacking energy: -27.921 Base-Backbone interact. energy: -0.821 local terms energy: -29.831862 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -6.579 flat angles C4'-P-C4' energy: -7.396 flat angles P-C4'-P energy: -2.952 tors. eta vs tors. theta energy: -5.105 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -116.884053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.884053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.120132 (E_RNA) where: Base-Base interactions energy: -67.074 where: short stacking energy: -29.825 Base-Backbone interact. energy: -0.001 local terms energy: -32.044616 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -7.414 flat angles P-C4'-P energy: -2.462 tors. eta vs tors. theta energy: -6.963 Dist. restrs. and SS energy: -17.764 (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: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -113.433241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.433241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.833241 (E_RNA) where: Base-Base interactions energy: -62.344 where: short stacking energy: -26.349 Base-Backbone interact. energy: -0.780 local terms energy: -28.710013 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -5.845 flat angles C4'-P-C4' energy: -5.427 flat angles P-C4'-P energy: -2.094 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -113.334686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.334686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.913515 (E_RNA) where: Base-Base interactions energy: -58.985 where: short stacking energy: -30.404 Base-Backbone interact. energy: -0.000 local terms energy: -34.928375 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -5.397 flat angles P-C4'-P energy: -5.275 tors. eta vs tors. theta energy: -9.044 Dist. restrs. and SS energy: -19.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -122.524139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.524139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.772468 (E_RNA) where: Base-Base interactions energy: -74.047 where: short stacking energy: -22.012 Base-Backbone interact. energy: -0.004 local terms energy: -28.721545 where: bonds (distance) C4'-P energy: -5.393 bonds (distance) P-C4' energy: -6.678 flat angles C4'-P-C4' energy: -6.852 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -4.623 Dist. restrs. and SS energy: -19.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -128.177979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.177979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.577979 (E_RNA) where: Base-Base interactions energy: -70.844 where: short stacking energy: -30.638 Base-Backbone interact. energy: -0.002 local terms energy: -35.732161 where: bonds (distance) C4'-P energy: -7.461 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -6.889 flat angles P-C4'-P energy: -5.615 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: -21.600 (S_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: 25 Temperature: 0.950000 Total energy: -128.128127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.128127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.528127 (E_RNA) where: Base-Base interactions energy: -81.487 where: short stacking energy: -22.832 Base-Backbone interact. energy: -0.194 local terms energy: -24.847712 where: bonds (distance) C4'-P energy: -4.819 bonds (distance) P-C4' energy: -7.851 flat angles C4'-P-C4' energy: -5.724 flat angles P-C4'-P energy: -3.459 tors. eta vs tors. theta energy: -2.996 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -122.436988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.436988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.836988 (E_RNA) where: Base-Base interactions energy: -68.737 where: short stacking energy: -31.472 Base-Backbone interact. energy: 0.413 local terms energy: -32.512709 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -5.619 flat angles P-C4'-P energy: -2.091 tors. eta vs tors. theta energy: -8.373 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -123.314450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.314450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.714450 (E_RNA) where: Base-Base interactions energy: -67.816 where: short stacking energy: -32.250 Base-Backbone interact. energy: -0.000 local terms energy: -33.897693 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -7.237 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -4.020 tors. eta vs tors. theta energy: -5.612 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -117.889858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.889858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.128790 (E_RNA) where: Base-Base interactions energy: -63.685 where: short stacking energy: -29.691 Base-Backbone interact. energy: -1.572 local terms energy: -32.871719 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -6.544 flat angles C4'-P-C4' energy: -7.785 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -5.694 Dist. restrs. and SS energy: -19.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -120.549832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.549832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.831531 (E_RNA) where: Base-Base interactions energy: -65.379 where: short stacking energy: -28.018 Base-Backbone interact. energy: -0.006 local terms energy: -35.446097 where: bonds (distance) C4'-P energy: -7.216 bonds (distance) P-C4' energy: -8.576 flat angles C4'-P-C4' energy: -7.986 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -5.844 Dist. restrs. and SS energy: -19.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -119.095395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.095395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.495395 (E_RNA) where: Base-Base interactions energy: -72.668 where: short stacking energy: -29.761 Base-Backbone interact. energy: -0.000 local terms energy: -24.827492 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -7.464 flat angles C4'-P-C4' energy: -6.277 flat angles P-C4'-P energy: 1.683 tors. eta vs tors. theta energy: -6.354 Dist. restrs. and SS energy: -21.600 (S_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: 25 Temperature: 1.250000 Total energy: -115.562582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.562582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.962582 (E_RNA) where: Base-Base interactions energy: -64.675 where: short stacking energy: -26.620 Base-Backbone interact. energy: -0.787 local terms energy: -28.500449 where: bonds (distance) C4'-P energy: -5.944 bonds (distance) P-C4' energy: -4.029 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -5.311 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -109.864960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.864960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.264960 (E_RNA) where: Base-Base interactions energy: -59.409 where: short stacking energy: -24.176 Base-Backbone interact. energy: -0.168 local terms energy: -28.687093 where: bonds (distance) C4'-P energy: -7.265 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -7.519 flat angles P-C4'-P energy: 1.163 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -113.603669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.603669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.003669 (E_RNA) where: Base-Base interactions energy: -58.981 where: short stacking energy: -30.595 Base-Backbone interact. energy: -0.005 local terms energy: -33.017504 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -7.499 flat angles C4'-P-C4' energy: -6.124 flat angles P-C4'-P energy: -4.852 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: -21.600 (S_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: 26 Temperature: 0.900000 Total energy: -132.260201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.260201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.660201 (E_RNA) where: Base-Base interactions energy: -73.271 where: short stacking energy: -32.533 Base-Backbone interact. energy: -0.180 local terms energy: -37.209779 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.317 flat angles P-C4'-P energy: -4.907 tors. eta vs tors. theta energy: -7.411 Dist. restrs. and SS energy: -21.600 (S_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: 26 Temperature: 0.950000 Total energy: -128.618065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.618065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.018065 (E_RNA) where: Base-Base interactions energy: -72.317 where: short stacking energy: -29.550 Base-Backbone interact. energy: -0.873 local terms energy: -33.827848 where: bonds (distance) C4'-P energy: -5.477 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -7.631 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -6.895 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -121.662717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.662717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.062717 (E_RNA) where: Base-Base interactions energy: -72.259 where: short stacking energy: -29.080 Base-Backbone interact. energy: -0.000 local terms energy: -27.803975 where: bonds (distance) C4'-P energy: -7.328 bonds (distance) P-C4' energy: -4.979 flat angles C4'-P-C4' energy: -5.097 flat angles P-C4'-P energy: -2.208 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: -21.600 (S_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: 1.050000 Total energy: -127.201248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.201248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.416761 (E_RNA) where: Base-Base interactions energy: -73.866 where: short stacking energy: -28.588 Base-Backbone interact. energy: -0.001 local terms energy: -33.550520 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -7.277 flat angles C4'-P-C4' energy: -6.201 flat angles P-C4'-P energy: -4.556 tors. eta vs tors. theta energy: -7.066 Dist. restrs. and SS energy: -19.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -116.716462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.716462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.832961 (E_RNA) where: Base-Base interactions energy: -69.450 where: short stacking energy: -33.491 Base-Backbone interact. energy: -0.006 local terms energy: -29.376951 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -5.516 flat angles C4'-P-C4' energy: -6.521 flat angles P-C4'-P energy: -6.103 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: -17.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -123.830369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.830369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.230369 (E_RNA) where: Base-Base interactions energy: -66.590 where: short stacking energy: -32.261 Base-Backbone interact. energy: -0.000 local terms energy: -35.639692 where: bonds (distance) C4'-P energy: -5.945 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -8.922 flat angles P-C4'-P energy: -5.397 tors. eta vs tors. theta energy: -7.363 Dist. restrs. and SS energy: -21.600 (S_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: 1.200000 Total energy: -118.687377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.687377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.087377 (E_RNA) where: Base-Base interactions energy: -59.655 where: short stacking energy: -23.704 Base-Backbone interact. energy: -0.399 local terms energy: -37.033775 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.490 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -7.473 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -118.424048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.424048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.824048 (E_RNA) where: Base-Base interactions energy: -68.199 where: short stacking energy: -30.567 Base-Backbone interact. energy: 0.513 local terms energy: -29.138017 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -5.027 flat angles P-C4'-P energy: -2.036 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -115.536531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.536531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.936531 (E_RNA) where: Base-Base interactions energy: -64.578 where: short stacking energy: -28.641 Base-Backbone interact. energy: -0.000 local terms energy: -29.358801 where: bonds (distance) C4'-P energy: -6.221 bonds (distance) P-C4' energy: -5.983 flat angles C4'-P-C4' energy: -6.904 flat angles P-C4'-P energy: -3.307 tors. eta vs tors. theta energy: -6.943 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -111.366277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.366277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.766277 (E_RNA) where: Base-Base interactions energy: -61.255 where: short stacking energy: -26.178 Base-Backbone interact. energy: -0.011 local terms energy: -28.499725 where: bonds (distance) C4'-P energy: -7.336 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.507 flat angles P-C4'-P energy: 1.141 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: -21.600 (S_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: 27 Temperature: 0.900000 Total energy: -126.458898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.458898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.490509 (E_RNA) where: Base-Base interactions energy: -76.309 where: short stacking energy: -28.912 Base-Backbone interact. energy: -0.036 local terms energy: -32.145494 where: bonds (distance) C4'-P energy: -7.559 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -7.172 flat angles P-C4'-P energy: -1.361 tors. eta vs tors. theta energy: -8.119 Dist. restrs. and SS energy: -17.968 (S_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: 27 Temperature: 0.950000 Total energy: -129.407860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.407860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.608033 (E_RNA) where: Base-Base interactions energy: -71.641 where: short stacking energy: -31.870 Base-Backbone interact. energy: -1.181 local terms energy: -36.786087 where: bonds (distance) C4'-P energy: -6.326 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -8.077 flat angles P-C4'-P energy: -6.156 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -126.030871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.030871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.430871 (E_RNA) where: Base-Base interactions energy: -69.783 where: short stacking energy: -25.604 Base-Backbone interact. energy: -0.001 local terms energy: -34.647237 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -7.776 flat angles P-C4'-P energy: -2.537 tors. eta vs tors. theta energy: -7.471 Dist. restrs. and SS energy: -21.600 (S_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: 27 Temperature: 1.050000 Total energy: -111.147199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.147199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.558267 (E_RNA) where: Base-Base interactions energy: -63.217 where: short stacking energy: -23.258 Base-Backbone interact. energy: -0.051 local terms energy: -28.290765 where: bonds (distance) C4'-P energy: -6.620 bonds (distance) P-C4' energy: -6.554 flat angles C4'-P-C4' energy: -5.566 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -3.277 Dist. restrs. and SS energy: -19.589 (S_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: 27 Temperature: 1.100000 Total energy: -123.420848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.420848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.820848 (E_RNA) where: Base-Base interactions energy: -65.689 where: short stacking energy: -30.912 Base-Backbone interact. energy: -0.000 local terms energy: -36.131368 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -7.037 flat angles C4'-P-C4' energy: -7.579 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -8.419 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -118.587432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.587432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.987432 (E_RNA) where: Base-Base interactions energy: -64.695 where: short stacking energy: -27.639 Base-Backbone interact. energy: 0.320 local terms energy: -32.612386 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -6.797 flat angles P-C4'-P energy: -5.906 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -114.778984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.778984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.178984 (E_RNA) where: Base-Base interactions energy: -61.944 where: short stacking energy: -32.508 Base-Backbone interact. energy: -0.001 local terms energy: -31.233078 where: bonds (distance) C4'-P energy: -5.618 bonds (distance) P-C4' energy: -5.864 flat angles C4'-P-C4' energy: -6.130 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -6.761 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -112.139305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.139305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.358680 (E_RNA) where: Base-Base interactions energy: -61.832 where: short stacking energy: -21.851 Base-Backbone interact. energy: -0.000 local terms energy: -30.525995 where: bonds (distance) C4'-P energy: -7.079 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -8.088 flat angles P-C4'-P energy: -1.523 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: -19.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -112.402592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.402592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.468187 (E_RNA) where: Base-Base interactions energy: -60.291 where: short stacking energy: -26.790 Base-Backbone interact. energy: -0.002 local terms energy: -34.174865 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -7.524 flat angles C4'-P-C4' energy: -7.261 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -6.565 Dist. restrs. and SS energy: -17.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -110.233382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.233382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.471049 (E_RNA) where: Base-Base interactions energy: -65.939 where: short stacking energy: -24.808 Base-Backbone interact. energy: -0.012 local terms energy: -24.519824 where: bonds (distance) C4'-P energy: -3.460 bonds (distance) P-C4' energy: -7.277 flat angles C4'-P-C4' energy: -5.323 flat angles P-C4'-P energy: -1.358 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: -19.762 (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: 28 Temperature: 0.900000 Total energy: -128.577215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.577215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.977215 (E_RNA) where: Base-Base interactions energy: -72.359 where: short stacking energy: -25.119 Base-Backbone interact. energy: -0.015 local terms energy: -34.602948 where: bonds (distance) C4'-P energy: -6.718 bonds (distance) P-C4' energy: -8.336 flat angles C4'-P-C4' energy: -8.354 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -5.219 Dist. restrs. and SS energy: -21.600 (S_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: 28 Temperature: 0.950000 Total energy: -129.067274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.067274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.467274 (E_RNA) where: Base-Base interactions energy: -75.058 where: short stacking energy: -29.635 Base-Backbone interact. energy: -0.000 local terms energy: -32.409063 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -8.091 flat angles C4'-P-C4' energy: -6.464 flat angles P-C4'-P energy: -2.439 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -125.068041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.068041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.468041 (E_RNA) where: Base-Base interactions energy: -64.412 where: short stacking energy: -29.461 Base-Backbone interact. energy: -0.000 local terms energy: -39.056086 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -9.148 flat angles P-C4'-P energy: -5.414 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: -21.600 (S_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: 28 Temperature: 1.050000 Total energy: -116.518363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.518363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.269261 (E_RNA) where: Base-Base interactions energy: -65.523 where: short stacking energy: -25.068 Base-Backbone interact. energy: -0.001 local terms energy: -31.745738 where: bonds (distance) C4'-P energy: -5.767 bonds (distance) P-C4' energy: -8.011 flat angles C4'-P-C4' energy: -7.183 flat angles P-C4'-P energy: -6.252 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: -19.249 (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: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -120.699936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.699936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.099936 (E_RNA) where: Base-Base interactions energy: -68.109 where: short stacking energy: -20.053 Base-Backbone interact. energy: -0.063 local terms energy: -30.928036 where: bonds (distance) C4'-P energy: -8.192 bonds (distance) P-C4' energy: -8.368 flat angles C4'-P-C4' energy: -5.326 flat angles P-C4'-P energy: -4.662 tors. eta vs tors. theta energy: -4.381 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -121.622300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.622300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.022300 (E_RNA) where: Base-Base interactions energy: -68.900 where: short stacking energy: -29.815 Base-Backbone interact. energy: -1.054 local terms energy: -30.068796 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -4.655 flat angles C4'-P-C4' energy: -8.301 flat angles P-C4'-P energy: -2.209 tors. eta vs tors. theta energy: -6.524 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -112.047331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.047331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.573491 (E_RNA) where: Base-Base interactions energy: -64.174 where: short stacking energy: -28.050 Base-Backbone interact. energy: -0.000 local terms energy: -28.399693 where: bonds (distance) C4'-P energy: -5.050 bonds (distance) P-C4' energy: -6.147 flat angles C4'-P-C4' energy: -7.935 flat angles P-C4'-P energy: -3.999 tors. eta vs tors. theta energy: -5.269 Dist. restrs. and SS energy: -19.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -120.715529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.715529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.115529 (E_RNA) where: Base-Base interactions energy: -66.137 where: short stacking energy: -33.111 Base-Backbone interact. energy: -0.003 local terms energy: -32.975984 where: bonds (distance) C4'-P energy: -6.877 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -5.476 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -112.108193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.108193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.198385 (E_RNA) where: Base-Base interactions energy: -65.852 where: short stacking energy: -20.490 Base-Backbone interact. energy: -0.003 local terms energy: -28.344031 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -7.287 flat angles C4'-P-C4' energy: -6.959 flat angles P-C4'-P energy: -1.774 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: -17.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -110.248912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.248912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.475488 (E_RNA) where: Base-Base interactions energy: -60.684 where: short stacking energy: -25.325 Base-Backbone interact. energy: -0.021 local terms energy: -29.770427 where: bonds (distance) C4'-P energy: -6.326 bonds (distance) P-C4' energy: -7.576 flat angles C4'-P-C4' energy: -8.096 flat angles P-C4'-P energy: -2.774 tors. eta vs tors. theta energy: -4.999 Dist. restrs. and SS energy: -19.773 (S_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: 29 Temperature: 0.900000 Total energy: -130.282023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.282023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.682023 (E_RNA) where: Base-Base interactions energy: -76.311 where: short stacking energy: -29.231 Base-Backbone interact. energy: -0.366 local terms energy: -32.004752 where: bonds (distance) C4'-P energy: -7.345 bonds (distance) P-C4' energy: -7.509 flat angles C4'-P-C4' energy: -3.344 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -128.822331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.822331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.222331 (E_RNA) where: Base-Base interactions energy: -70.708 where: short stacking energy: -27.400 Base-Backbone interact. energy: -0.865 local terms energy: -35.649439 where: bonds (distance) C4'-P energy: -6.450 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.725 flat angles P-C4'-P energy: -6.202 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: -21.600 (S_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: 29 Temperature: 1.000000 Total energy: -125.408682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.408682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.808682 (E_RNA) where: Base-Base interactions energy: -77.048 where: short stacking energy: -25.410 Base-Backbone interact. energy: -0.173 local terms energy: -26.587570 where: bonds (distance) C4'-P energy: -4.831 bonds (distance) P-C4' energy: -7.734 flat angles C4'-P-C4' energy: -8.727 flat angles P-C4'-P energy: -2.946 tors. eta vs tors. theta energy: -2.349 Dist. restrs. and SS energy: -21.600 (S_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: 1.050000 Total energy: -119.072931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.072931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.557818 (E_RNA) where: Base-Base interactions energy: -67.875 where: short stacking energy: -32.611 Base-Backbone interact. energy: -0.000 local terms energy: -31.682959 where: bonds (distance) C4'-P energy: -7.559 bonds (distance) P-C4' energy: -6.064 flat angles C4'-P-C4' energy: -7.810 flat angles P-C4'-P energy: -3.673 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: -19.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -110.853968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.853968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.149369 (E_RNA) where: Base-Base interactions energy: -60.074 where: short stacking energy: -23.771 Base-Backbone interact. energy: -0.002 local terms energy: -33.073738 where: bonds (distance) C4'-P energy: -7.832 bonds (distance) P-C4' energy: -7.625 flat angles C4'-P-C4' energy: -7.033 flat angles P-C4'-P energy: -5.992 tors. eta vs tors. theta energy: -4.592 Dist. restrs. and SS energy: -17.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -119.702464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.702464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.102464 (E_RNA) where: Base-Base interactions energy: -72.153 where: short stacking energy: -34.108 Base-Backbone interact. energy: -0.000 local terms energy: -25.949010 where: bonds (distance) C4'-P energy: -5.469 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -4.454 flat angles P-C4'-P energy: -2.388 tors. eta vs tors. theta energy: -6.559 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -118.671393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.671393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.168461 (E_RNA) where: Base-Base interactions energy: -65.745 where: short stacking energy: -36.933 Base-Backbone interact. energy: -0.167 local terms energy: -35.255951 where: bonds (distance) C4'-P energy: -6.752 bonds (distance) P-C4' energy: -7.131 flat angles C4'-P-C4' energy: -6.959 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -8.184 Dist. restrs. and SS energy: -17.503 (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: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -112.642927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.642927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.042927 (E_RNA) where: Base-Base interactions energy: -62.281 where: short stacking energy: -25.243 Base-Backbone interact. energy: 0.679 local terms energy: -29.441095 where: bonds (distance) C4'-P energy: -5.411 bonds (distance) P-C4' energy: -4.892 flat angles C4'-P-C4' energy: -7.648 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -5.275 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -110.771425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.771425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.056994 (E_RNA) where: Base-Base interactions energy: -59.615 where: short stacking energy: -24.769 Base-Backbone interact. energy: -0.128 local terms energy: -31.314052 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -5.177 flat angles C4'-P-C4' energy: -8.022 flat angles P-C4'-P energy: -4.507 tors. eta vs tors. theta energy: -5.789 Dist. restrs. and SS energy: -19.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -115.588622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.588622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.988622 (E_RNA) where: Base-Base interactions energy: -62.003 where: short stacking energy: -24.959 Base-Backbone interact. energy: -0.000 local terms energy: -31.985887 where: bonds (distance) C4'-P energy: -7.455 bonds (distance) P-C4' energy: -6.842 flat angles C4'-P-C4' energy: -6.304 flat angles P-C4'-P energy: -5.015 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -130.107808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.107808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.507808 (E_RNA) where: Base-Base interactions energy: -68.306 where: short stacking energy: -35.733 Base-Backbone interact. energy: -0.907 local terms energy: -39.295035 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -8.834 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: -21.600 (S_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: 30 Temperature: 0.950000 Total energy: -127.667196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.667196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.067196 (E_RNA) where: Base-Base interactions energy: -68.564 where: short stacking energy: -30.237 Base-Backbone interact. energy: -1.337 local terms energy: -36.166309 where: bonds (distance) C4'-P energy: -6.086 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -8.043 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -8.033 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -120.903668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.903668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.303668 (E_RNA) where: Base-Base interactions energy: -69.918 where: short stacking energy: -33.601 Base-Backbone interact. energy: -0.001 local terms energy: -29.384720 where: bonds (distance) C4'-P energy: -6.397 bonds (distance) P-C4' energy: -8.100 flat angles C4'-P-C4' energy: -6.335 flat angles P-C4'-P energy: -3.402 tors. eta vs tors. theta energy: -5.152 Dist. restrs. and SS energy: -21.600 (S_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: 30 Temperature: 1.050000 Total energy: -125.290773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.290773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.690773 (E_RNA) where: Base-Base interactions energy: -72.556 where: short stacking energy: -22.240 Base-Backbone interact. energy: -0.003 local terms energy: -31.131289 where: bonds (distance) C4'-P energy: -7.394 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -6.430 flat angles P-C4'-P energy: -4.476 tors. eta vs tors. theta energy: -4.453 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -117.448896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.448896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.461737 (E_RNA) where: Base-Base interactions energy: -69.921 where: short stacking energy: -27.761 Base-Backbone interact. energy: -0.001 local terms energy: -31.540388 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -6.824 flat angles C4'-P-C4' energy: -7.289 flat angles P-C4'-P energy: -4.576 tors. eta vs tors. theta energy: -5.093 Dist. restrs. and SS energy: -15.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -114.183364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.183364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.583364 (E_RNA) where: Base-Base interactions energy: -55.608 where: short stacking energy: -26.656 Base-Backbone interact. energy: -0.002 local terms energy: -36.973696 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.371 flat angles C4'-P-C4' energy: -7.511 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -123.206312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.206312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.606312 (E_RNA) where: Base-Base interactions energy: -70.532 where: short stacking energy: -33.324 Base-Backbone interact. energy: -0.874 local terms energy: -30.199434 where: bonds (distance) C4'-P energy: -5.154 bonds (distance) P-C4' energy: -6.780 flat angles C4'-P-C4' energy: -5.864 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -112.475225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.475225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.945689 (E_RNA) where: Base-Base interactions energy: -74.249 where: short stacking energy: -22.156 Base-Backbone interact. energy: -0.008 local terms energy: -22.689435 where: bonds (distance) C4'-P energy: -3.559 bonds (distance) P-C4' energy: -6.970 flat angles C4'-P-C4' energy: -7.462 flat angles P-C4'-P energy: 0.422 tors. eta vs tors. theta energy: -5.121 Dist. restrs. and SS energy: -15.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -116.362111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.362111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.762111 (E_RNA) where: Base-Base interactions energy: -66.959 where: short stacking energy: -28.701 Base-Backbone interact. energy: -0.000 local terms energy: -27.803449 where: bonds (distance) C4'-P energy: -6.302 bonds (distance) P-C4' energy: -4.290 flat angles C4'-P-C4' energy: -8.149 flat angles P-C4'-P energy: -2.523 tors. eta vs tors. theta energy: -6.540 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -114.328762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.328762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.728762 (E_RNA) where: Base-Base interactions energy: -66.538 where: short stacking energy: -28.125 Base-Backbone interact. energy: -1.025 local terms energy: -25.165649 where: bonds (distance) C4'-P energy: -5.891 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -3.161 flat angles P-C4'-P energy: -2.058 tors. eta vs tors. theta energy: -4.993 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -124.412055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.412055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.812055 (E_RNA) where: Base-Base interactions energy: -70.380 where: short stacking energy: -28.447 Base-Backbone interact. energy: -0.003 local terms energy: -32.429092 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -4.777 flat angles C4'-P-C4' energy: -6.606 flat angles P-C4'-P energy: -4.401 tors. eta vs tors. theta energy: -8.499 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -126.099123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.099123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.683773 (E_RNA) where: Base-Base interactions energy: -72.019 where: short stacking energy: -36.935 Base-Backbone interact. energy: -0.000 local terms energy: -34.664788 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -6.498 flat angles P-C4'-P energy: -3.833 tors. eta vs tors. theta energy: -8.913 Dist. restrs. and SS energy: -19.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -124.952711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.952711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.352711 (E_RNA) where: Base-Base interactions energy: -68.088 where: short stacking energy: -30.046 Base-Backbone interact. energy: -0.002 local terms energy: -35.262477 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -5.751 flat angles C4'-P-C4' energy: -8.203 flat angles P-C4'-P energy: -4.067 tors. eta vs tors. theta energy: -8.723 Dist. restrs. and SS energy: -21.600 (S_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: 31 Temperature: 1.050000 Total energy: -123.576573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.576573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.976573 (E_RNA) where: Base-Base interactions energy: -67.932 where: short stacking energy: -31.045 Base-Backbone interact. energy: 0.732 local terms energy: -34.777007 where: bonds (distance) C4'-P energy: -6.566 bonds (distance) P-C4' energy: -7.234 flat angles C4'-P-C4' energy: -8.113 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -121.012734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.012734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.240268 (E_RNA) where: Base-Base interactions energy: -66.399 where: short stacking energy: -30.086 Base-Backbone interact. energy: -0.000 local terms energy: -34.841295 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -7.557 flat angles C4'-P-C4' energy: -7.298 flat angles P-C4'-P energy: -4.751 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: -19.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -115.879919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.879919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.279919 (E_RNA) where: Base-Base interactions energy: -63.547 where: short stacking energy: -29.170 Base-Backbone interact. energy: -0.013 local terms energy: -30.720305 where: bonds (distance) C4'-P energy: -6.558 bonds (distance) P-C4' energy: -6.026 flat angles C4'-P-C4' energy: -8.226 flat angles P-C4'-P energy: -0.949 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -113.855082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.855082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.105593 (E_RNA) where: Base-Base interactions energy: -72.366 where: short stacking energy: -28.696 Base-Backbone interact. energy: -0.130 local terms energy: -21.609519 where: bonds (distance) C4'-P energy: -4.309 bonds (distance) P-C4' energy: -4.322 flat angles C4'-P-C4' energy: -4.039 flat angles P-C4'-P energy: -3.968 tors. eta vs tors. theta energy: -4.972 Dist. restrs. and SS energy: -19.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -115.035824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.035824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.435824 (E_RNA) where: Base-Base interactions energy: -60.723 where: short stacking energy: -28.163 Base-Backbone interact. energy: -0.068 local terms energy: -32.644701 where: bonds (distance) C4'-P energy: -9.020 bonds (distance) P-C4' energy: -6.564 flat angles C4'-P-C4' energy: -6.787 flat angles P-C4'-P energy: -3.397 tors. eta vs tors. theta energy: -6.876 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -118.482325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.482325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.882325 (E_RNA) where: Base-Base interactions energy: -65.812 where: short stacking energy: -25.973 Base-Backbone interact. energy: -0.001 local terms energy: -31.068448 where: bonds (distance) C4'-P energy: -5.812 bonds (distance) P-C4' energy: -6.513 flat angles C4'-P-C4' energy: -6.576 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -6.073 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -113.963152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.963152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.363152 (E_RNA) where: Base-Base interactions energy: -63.745 where: short stacking energy: -27.466 Base-Backbone interact. energy: -0.828 local terms energy: -27.790821 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -6.026 flat angles C4'-P-C4' energy: -7.166 flat angles P-C4'-P energy: -2.513 tors. eta vs tors. theta energy: -5.049 Dist. restrs. and SS energy: -21.600 (S_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: 32 Temperature: 0.900000 Total energy: -127.897199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.897199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.297199 (E_RNA) where: Base-Base interactions energy: -75.936 where: short stacking energy: -33.078 Base-Backbone interact. energy: 0.390 local terms energy: -30.751430 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -3.592 flat angles C4'-P-C4' energy: -8.232 flat angles P-C4'-P energy: -5.369 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -125.517398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.517398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.917398 (E_RNA) where: Base-Base interactions energy: -69.251 where: short stacking energy: -27.646 Base-Backbone interact. energy: -0.000 local terms energy: -34.665864 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -6.550 flat angles P-C4'-P energy: -5.353 tors. eta vs tors. theta energy: -5.679 Dist. restrs. and SS energy: -21.600 (S_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: 32 Temperature: 1.000000 Total energy: -125.410203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.410203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.810203 (E_RNA) where: Base-Base interactions energy: -72.172 where: short stacking energy: -32.126 Base-Backbone interact. energy: -0.002 local terms energy: -31.636883 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -7.005 flat angles C4'-P-C4' energy: -5.727 flat angles P-C4'-P energy: -2.748 tors. eta vs tors. theta energy: -8.792 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -122.279389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.279389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.679389 (E_RNA) where: Base-Base interactions energy: -76.393 where: short stacking energy: -22.743 Base-Backbone interact. energy: -0.399 local terms energy: -23.887362 where: bonds (distance) C4'-P energy: -5.262 bonds (distance) P-C4' energy: -4.787 flat angles C4'-P-C4' energy: -5.787 flat angles P-C4'-P energy: -6.092 tors. eta vs tors. theta energy: -1.959 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -123.362218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.362218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.762218 (E_RNA) where: Base-Base interactions energy: -69.572 where: short stacking energy: -29.414 Base-Backbone interact. energy: -1.055 local terms energy: -31.135551 where: bonds (distance) C4'-P energy: -6.185 bonds (distance) P-C4' energy: -6.603 flat angles C4'-P-C4' energy: -7.638 flat angles P-C4'-P energy: -4.241 tors. eta vs tors. theta energy: -6.468 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -122.808368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.808368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.208368 (E_RNA) where: Base-Base interactions energy: -64.370 where: short stacking energy: -30.924 Base-Backbone interact. energy: -0.000 local terms energy: -36.837863 where: bonds (distance) C4'-P energy: -8.283 bonds (distance) P-C4' energy: -7.498 flat angles C4'-P-C4' energy: -7.820 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -7.444 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -120.121597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.121597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.521597 (E_RNA) where: Base-Base interactions energy: -71.323 where: short stacking energy: -23.178 Base-Backbone interact. energy: -0.236 local terms energy: -26.962972 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -5.995 flat angles C4'-P-C4' energy: -5.272 flat angles P-C4'-P energy: -3.465 tors. eta vs tors. theta energy: -4.644 Dist. restrs. and SS energy: -21.600 (S_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: 32 Temperature: 1.250000 Total energy: -111.101944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.101944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.684176 (E_RNA) where: Base-Base interactions energy: -69.707 where: short stacking energy: -28.293 Base-Backbone interact. energy: -0.545 local terms energy: -27.432363 where: bonds (distance) C4'-P energy: -4.933 bonds (distance) P-C4' energy: -4.845 flat angles C4'-P-C4' energy: -7.348 flat angles P-C4'-P energy: -1.988 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: -13.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -102.341568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.341568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.741568 (E_RNA) where: Base-Base interactions energy: -64.399 where: short stacking energy: -18.896 Base-Backbone interact. energy: -0.028 local terms energy: -16.313970 where: bonds (distance) C4'-P energy: 0.257 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -0.771 flat angles P-C4'-P energy: -3.709 tors. eta vs tors. theta energy: -2.746 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -115.341649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.341649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.741649 (E_RNA) where: Base-Base interactions energy: -61.842 where: short stacking energy: -24.832 Base-Backbone interact. energy: -0.003 local terms energy: -31.896133 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -7.917 flat angles C4'-P-C4' energy: -6.813 flat angles P-C4'-P energy: -1.953 tors. eta vs tors. theta energy: -8.895 Dist. restrs. and SS energy: -21.600 (S_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: 33 Temperature: 0.900000 Total energy: -125.712666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.712666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.112666 (E_RNA) where: Base-Base interactions energy: -71.694 where: short stacking energy: -32.154 Base-Backbone interact. energy: -0.000 local terms energy: -32.418130 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -4.469 flat angles C4'-P-C4' energy: -6.739 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -7.134 Dist. restrs. and SS energy: -21.600 (S_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: 33 Temperature: 0.950000 Total energy: -125.487067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.487067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.887067 (E_RNA) where: Base-Base interactions energy: -70.589 where: short stacking energy: -31.064 Base-Backbone interact. energy: -0.787 local terms energy: -32.511596 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -6.843 flat angles C4'-P-C4' energy: -6.776 flat angles P-C4'-P energy: -2.891 tors. eta vs tors. theta energy: -7.606 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -124.664903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.664903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.064903 (E_RNA) where: Base-Base interactions energy: -70.437 where: short stacking energy: -27.529 Base-Backbone interact. energy: -0.153 local terms energy: -32.474880 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -8.267 flat angles C4'-P-C4' energy: -6.942 flat angles P-C4'-P energy: -2.132 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -117.388366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.388366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.788366 (E_RNA) where: Base-Base interactions energy: -64.135 where: short stacking energy: -29.032 Base-Backbone interact. energy: -0.099 local terms energy: -31.554294 where: bonds (distance) C4'-P energy: -5.075 bonds (distance) P-C4' energy: -7.296 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -2.614 tors. eta vs tors. theta energy: -8.640 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -119.548766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.548766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.948766 (E_RNA) where: Base-Base interactions energy: -67.906 where: short stacking energy: -25.189 Base-Backbone interact. energy: -0.419 local terms energy: -29.623800 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.068 flat angles C4'-P-C4' energy: -7.755 flat angles P-C4'-P energy: -1.855 tors. eta vs tors. theta energy: -4.256 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -124.059780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.059780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.459780 (E_RNA) where: Base-Base interactions energy: -70.035 where: short stacking energy: -29.264 Base-Backbone interact. energy: -0.909 local terms energy: -31.515728 where: bonds (distance) C4'-P energy: -6.876 bonds (distance) P-C4' energy: -6.628 flat angles C4'-P-C4' energy: -6.229 flat angles P-C4'-P energy: -4.212 tors. eta vs tors. theta energy: -7.570 Dist. restrs. and SS energy: -21.600 (S_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: 33 Temperature: 1.200000 Total energy: -115.209020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.209020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.559275 (E_RNA) where: Base-Base interactions energy: -67.519 where: short stacking energy: -34.421 Base-Backbone interact. energy: -0.000 local terms energy: -30.039979 where: bonds (distance) C4'-P energy: -6.951 bonds (distance) P-C4' energy: -5.943 flat angles C4'-P-C4' energy: -5.312 flat angles P-C4'-P energy: -3.505 tors. eta vs tors. theta energy: -8.329 Dist. restrs. and SS energy: -17.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -115.009545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.009545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.409545 (E_RNA) where: Base-Base interactions energy: -66.424 where: short stacking energy: -28.781 Base-Backbone interact. energy: -0.003 local terms energy: -26.983195 where: bonds (distance) C4'-P energy: -5.837 bonds (distance) P-C4' energy: -7.535 flat angles C4'-P-C4' energy: -5.066 flat angles P-C4'-P energy: -0.727 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -106.295502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.295502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.695502 (E_RNA) where: Base-Base interactions energy: -55.703 where: short stacking energy: -26.575 Base-Backbone interact. energy: -0.000 local terms energy: -28.992048 where: bonds (distance) C4'-P energy: -6.524 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -7.083 flat angles P-C4'-P energy: 0.268 tors. eta vs tors. theta energy: -6.827 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -116.087719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.087719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.487719 (E_RNA) where: Base-Base interactions energy: -72.415 where: short stacking energy: -31.796 Base-Backbone interact. energy: -0.545 local terms energy: -21.527836 where: bonds (distance) C4'-P energy: -3.975 bonds (distance) P-C4' energy: -5.390 flat angles C4'-P-C4' energy: -7.224 flat angles P-C4'-P energy: -1.373 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -124.982536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.982536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.382536 (E_RNA) where: Base-Base interactions energy: -72.045 where: short stacking energy: -30.340 Base-Backbone interact. energy: -1.017 local terms energy: -30.320125 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -5.041 flat angles C4'-P-C4' energy: -7.220 flat angles P-C4'-P energy: -2.444 tors. eta vs tors. theta energy: -7.166 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -122.262528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.262528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.662528 (E_RNA) where: Base-Base interactions energy: -70.791 where: short stacking energy: -26.744 Base-Backbone interact. energy: -0.001 local terms energy: -29.870668 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -7.741 flat angles C4'-P-C4' energy: -7.121 flat angles P-C4'-P energy: -0.833 tors. eta vs tors. theta energy: -6.314 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -120.267012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.267012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.532505 (E_RNA) where: Base-Base interactions energy: -69.975 where: short stacking energy: -30.744 Base-Backbone interact. energy: -0.017 local terms energy: -30.541327 where: bonds (distance) C4'-P energy: -7.446 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -8.762 flat angles P-C4'-P energy: -2.431 tors. eta vs tors. theta energy: -4.439 Dist. restrs. and SS energy: -19.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -126.581365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.581365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.981365 (E_RNA) where: Base-Base interactions energy: -71.336 where: short stacking energy: -29.431 Base-Backbone interact. energy: -0.000 local terms energy: -33.644811 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -5.603 flat angles C4'-P-C4' energy: -8.528 flat angles P-C4'-P energy: -2.324 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.100000 Total energy: -128.054826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.054826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.454826 (E_RNA) where: Base-Base interactions energy: -73.426 where: short stacking energy: -31.670 Base-Backbone interact. energy: -0.001 local terms energy: -33.028394 where: bonds (distance) C4'-P energy: -5.854 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -8.752 flat angles P-C4'-P energy: -5.177 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -115.989555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.989555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.389555 (E_RNA) where: Base-Base interactions energy: -67.599 where: short stacking energy: -14.884 Base-Backbone interact. energy: -1.800 local terms energy: -24.990357 where: bonds (distance) C4'-P energy: -6.963 bonds (distance) P-C4' energy: -5.836 flat angles C4'-P-C4' energy: -4.456 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -1.978 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -120.282036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.282036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.682036 (E_RNA) where: Base-Base interactions energy: -64.681 where: short stacking energy: -26.167 Base-Backbone interact. energy: -0.000 local terms energy: -34.000891 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -8.559 flat angles C4'-P-C4' energy: -6.444 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: -21.600 (S_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: 1.250000 Total energy: -115.157356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.157356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.557356 (E_RNA) where: Base-Base interactions energy: -63.382 where: short stacking energy: -25.922 Base-Backbone interact. energy: -0.002 local terms energy: -30.172608 where: bonds (distance) C4'-P energy: -6.176 bonds (distance) P-C4' energy: -5.610 flat angles C4'-P-C4' energy: -6.189 flat angles P-C4'-P energy: -4.683 tors. eta vs tors. theta energy: -7.514 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -110.155868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.155868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.555868 (E_RNA) where: Base-Base interactions energy: -61.200 where: short stacking energy: -27.650 Base-Backbone interact. energy: -0.001 local terms energy: -27.354590 where: bonds (distance) C4'-P energy: -5.240 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -4.877 flat angles P-C4'-P energy: -3.457 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -121.663043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.663043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.063043 (E_RNA) where: Base-Base interactions energy: -68.571 where: short stacking energy: -32.458 Base-Backbone interact. energy: -0.000 local terms energy: -31.491997 where: bonds (distance) C4'-P energy: -3.891 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -8.277 flat angles P-C4'-P energy: -4.001 tors. eta vs tors. theta energy: -7.995 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -129.442411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.442411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.842411 (E_RNA) where: Base-Base interactions energy: -70.926 where: short stacking energy: -33.043 Base-Backbone interact. energy: -0.000 local terms energy: -36.916069 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -7.799 flat angles C4'-P-C4' energy: -8.953 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -8.027 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -125.899705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.899705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.299705 (E_RNA) where: Base-Base interactions energy: -70.729 where: short stacking energy: -30.084 Base-Backbone interact. energy: -0.001 local terms energy: -33.570255 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -7.734 flat angles C4'-P-C4' energy: -7.279 flat angles P-C4'-P energy: -3.369 tors. eta vs tors. theta energy: -7.787 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -123.616676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.616676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.016676 (E_RNA) where: Base-Base interactions energy: -71.196 where: short stacking energy: -26.068 Base-Backbone interact. energy: -0.381 local terms energy: -30.440250 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -5.791 flat angles C4'-P-C4' energy: -4.983 flat angles P-C4'-P energy: -4.320 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -121.029598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.029598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.345154 (E_RNA) where: Base-Base interactions energy: -67.909 where: short stacking energy: -34.893 Base-Backbone interact. energy: -0.013 local terms energy: -33.422966 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.842 flat angles P-C4'-P energy: -3.946 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: -19.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -128.762021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.762021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.162021 (E_RNA) where: Base-Base interactions energy: -74.929 where: short stacking energy: -22.984 Base-Backbone interact. energy: -0.007 local terms energy: -32.226235 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -5.807 flat angles C4'-P-C4' energy: -5.003 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -5.844 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -113.990687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.990687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.396675 (E_RNA) where: Base-Base interactions energy: -62.049 where: short stacking energy: -31.153 Base-Backbone interact. energy: 0.147 local terms energy: -34.494452 where: bonds (distance) C4'-P energy: -6.441 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -8.187 flat angles P-C4'-P energy: -4.347 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: -17.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -119.192755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.192755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.592755 (E_RNA) where: Base-Base interactions energy: -62.650 where: short stacking energy: -28.889 Base-Backbone interact. energy: -0.000 local terms energy: -34.942753 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -7.203 flat angles C4'-P-C4' energy: -7.925 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -8.550 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -113.330025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.330025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.912964 (E_RNA) where: Base-Base interactions energy: -55.597 where: short stacking energy: -26.878 Base-Backbone interact. energy: -0.001 local terms energy: -38.315278 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -7.961 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: -19.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -117.429192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.429192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.829192 (E_RNA) where: Base-Base interactions energy: -67.631 where: short stacking energy: -24.094 Base-Backbone interact. energy: -0.001 local terms energy: -28.197811 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -6.577 flat angles P-C4'-P energy: 0.004 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -111.819464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.819464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.056091 (E_RNA) where: Base-Base interactions energy: -67.502 where: short stacking energy: -13.859 Base-Backbone interact. energy: -0.305 local terms energy: -24.249539 where: bonds (distance) C4'-P energy: -6.105 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -3.515 flat angles P-C4'-P energy: -3.851 tors. eta vs tors. theta energy: -3.036 Dist. restrs. and SS energy: -19.763 (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: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -126.079130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.079130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.286735 (E_RNA) where: Base-Base interactions energy: -70.067 where: short stacking energy: -33.222 Base-Backbone interact. energy: -0.872 local terms energy: -35.347574 where: bonds (distance) C4'-P energy: -6.246 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.016 flat angles P-C4'-P energy: -5.718 tors. eta vs tors. theta energy: -6.470 Dist. restrs. and SS energy: -19.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -124.525817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.525817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.925817 (E_RNA) where: Base-Base interactions energy: -67.481 where: short stacking energy: -29.787 Base-Backbone interact. energy: -0.055 local terms energy: -35.390683 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -7.769 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -5.706 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -121.832935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.832935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.232935 (E_RNA) where: Base-Base interactions energy: -70.480 where: short stacking energy: -22.293 Base-Backbone interact. energy: -0.003 local terms energy: -29.749412 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -6.152 flat angles C4'-P-C4' energy: -6.657 flat angles P-C4'-P energy: -5.057 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -122.603709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.603709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.003709 (E_RNA) where: Base-Base interactions energy: -69.718 where: short stacking energy: -29.473 Base-Backbone interact. energy: -0.637 local terms energy: -30.649286 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -6.091 flat angles C4'-P-C4' energy: -4.542 flat angles P-C4'-P energy: -5.287 tors. eta vs tors. theta energy: -7.079 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -118.913809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.913809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.145627 (E_RNA) where: Base-Base interactions energy: -67.349 where: short stacking energy: -32.629 Base-Backbone interact. energy: -0.000 local terms energy: -31.796174 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -5.138 flat angles C4'-P-C4' energy: -7.955 flat angles P-C4'-P energy: -3.526 tors. eta vs tors. theta energy: -7.837 Dist. restrs. and SS energy: -19.768 (S_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: 36 Temperature: 1.150000 Total energy: -121.097417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.097417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.497417 (E_RNA) where: Base-Base interactions energy: -63.635 where: short stacking energy: -26.478 Base-Backbone interact. energy: -0.000 local terms energy: -35.862706 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -7.082 flat angles P-C4'-P energy: -5.124 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -120.219559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.219559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.619559 (E_RNA) where: Base-Base interactions energy: -62.051 where: short stacking energy: -25.130 Base-Backbone interact. energy: -0.179 local terms energy: -36.389698 where: bonds (distance) C4'-P energy: -8.789 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -7.403 flat angles P-C4'-P energy: -4.557 tors. eta vs tors. theta energy: -7.622 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -119.855926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.855926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.255926 (E_RNA) where: Base-Base interactions energy: -66.288 where: short stacking energy: -25.306 Base-Backbone interact. energy: -0.001 local terms energy: -31.967396 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -4.867 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -6.357 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -102.599135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.599135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.927290 (E_RNA) where: Base-Base interactions energy: -59.047 where: short stacking energy: -24.416 Base-Backbone interact. energy: -0.052 local terms energy: -27.828421 where: bonds (distance) C4'-P energy: -4.872 bonds (distance) P-C4' energy: -7.352 flat angles C4'-P-C4' energy: -6.701 flat angles P-C4'-P energy: -3.910 tors. eta vs tors. theta energy: -4.992 Dist. restrs. and SS energy: -15.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -110.952552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.952552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.352552 (E_RNA) where: Base-Base interactions energy: -62.566 where: short stacking energy: -25.942 Base-Backbone interact. energy: 0.067 local terms energy: -26.852853 where: bonds (distance) C4'-P energy: -4.322 bonds (distance) P-C4' energy: -5.668 flat angles C4'-P-C4' energy: -7.956 flat angles P-C4'-P energy: -4.040 tors. eta vs tors. theta energy: -4.867 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -130.783465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.783465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.183465 (E_RNA) where: Base-Base interactions energy: -70.063 where: short stacking energy: -32.377 Base-Backbone interact. energy: -0.156 local terms energy: -38.964131 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -8.490 flat angles P-C4'-P energy: -4.925 tors. eta vs tors. theta energy: -7.552 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -129.788741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.788741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.188741 (E_RNA) where: Base-Base interactions energy: -79.164 where: short stacking energy: -23.404 Base-Backbone interact. energy: -0.137 local terms energy: -28.887319 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -5.479 flat angles C4'-P-C4' energy: -7.670 flat angles P-C4'-P energy: -4.524 tors. eta vs tors. theta energy: -2.942 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -125.427828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.427828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.827828 (E_RNA) where: Base-Base interactions energy: -67.085 where: short stacking energy: -28.290 Base-Backbone interact. energy: 0.943 local terms energy: -37.686077 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.358 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -4.741 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -117.303289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.303289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.702881 (E_RNA) where: Base-Base interactions energy: -67.257 where: short stacking energy: -24.133 Base-Backbone interact. energy: -0.003 local terms energy: -30.441945 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -4.392 flat angles C4'-P-C4' energy: -8.835 flat angles P-C4'-P energy: -3.428 tors. eta vs tors. theta energy: -7.222 Dist. restrs. and SS energy: -19.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -123.470951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.470951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.870951 (E_RNA) where: Base-Base interactions energy: -68.488 where: short stacking energy: -26.761 Base-Backbone interact. energy: -0.000 local terms energy: -33.382588 where: bonds (distance) C4'-P energy: -6.196 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -8.251 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: -21.600 (S_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: 37 Temperature: 1.150000 Total energy: -125.814090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.814090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.214090 (E_RNA) where: Base-Base interactions energy: -69.260 where: short stacking energy: -35.292 Base-Backbone interact. energy: -0.000 local terms energy: -34.954301 where: bonds (distance) C4'-P energy: -6.007 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -6.578 flat angles P-C4'-P energy: -4.834 tors. eta vs tors. theta energy: -8.476 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -124.036040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.036040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.436040 (E_RNA) where: Base-Base interactions energy: -71.219 where: short stacking energy: -33.736 Base-Backbone interact. energy: -0.002 local terms energy: -31.215351 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -4.473 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -6.088 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -110.311036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.311036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.575782 (E_RNA) where: Base-Base interactions energy: -61.738 where: short stacking energy: -16.836 Base-Backbone interact. energy: -0.539 local terms energy: -28.298616 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -6.610 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: 1.147 Dist. restrs. and SS energy: -19.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -114.951691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.951691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.185394 (E_RNA) where: Base-Base interactions energy: -67.392 where: short stacking energy: -19.504 Base-Backbone interact. energy: -1.181 local terms energy: -26.612586 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -7.262 flat angles C4'-P-C4' energy: -3.651 flat angles P-C4'-P energy: -1.763 tors. eta vs tors. theta energy: -5.230 Dist. restrs. and SS energy: -19.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -117.027768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.027768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.427768 (E_RNA) where: Base-Base interactions energy: -65.594 where: short stacking energy: -28.653 Base-Backbone interact. energy: -1.017 local terms energy: -28.816627 where: bonds (distance) C4'-P energy: -4.570 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -6.748 flat angles P-C4'-P energy: -4.578 tors. eta vs tors. theta energy: -4.027 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -131.535933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.535933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.935933 (E_RNA) where: Base-Base interactions energy: -74.071 where: short stacking energy: -27.498 Base-Backbone interact. energy: -0.685 local terms energy: -35.180562 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -8.516 flat angles C4'-P-C4' energy: -5.986 flat angles P-C4'-P energy: -4.669 tors. eta vs tors. theta energy: -6.981 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -125.070778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.070778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.285963 (E_RNA) where: Base-Base interactions energy: -74.389 where: short stacking energy: -21.276 Base-Backbone interact. energy: -0.045 local terms energy: -30.851773 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -5.741 flat angles C4'-P-C4' energy: -7.103 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: -19.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -123.656562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.656562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.056562 (E_RNA) where: Base-Base interactions energy: -66.177 where: short stacking energy: -31.919 Base-Backbone interact. energy: -0.638 local terms energy: -35.241854 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -7.992 flat angles C4'-P-C4' energy: -6.056 flat angles P-C4'-P energy: -4.548 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -121.767208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.767208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.167208 (E_RNA) where: Base-Base interactions energy: -62.698 where: short stacking energy: -31.590 Base-Backbone interact. energy: -0.610 local terms energy: -36.859772 where: bonds (distance) C4'-P energy: -5.898 bonds (distance) P-C4' energy: -7.767 flat angles C4'-P-C4' energy: -8.428 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -124.564185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.564185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.964185 (E_RNA) where: Base-Base interactions energy: -72.394 where: short stacking energy: -32.776 Base-Backbone interact. energy: -1.054 local terms energy: -29.515294 where: bonds (distance) C4'-P energy: -5.509 bonds (distance) P-C4' energy: -4.192 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -5.485 tors. eta vs tors. theta energy: -6.361 Dist. restrs. and SS energy: -21.600 (S_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: 1.150000 Total energy: -121.148103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.148103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.548103 (E_RNA) where: Base-Base interactions energy: -67.790 where: short stacking energy: -30.949 Base-Backbone interact. energy: -2.064 local terms energy: -29.694392 where: bonds (distance) C4'-P energy: -6.085 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -8.093 flat angles P-C4'-P energy: -3.736 tors. eta vs tors. theta energy: -3.573 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -118.828004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.828004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.048202 (E_RNA) where: Base-Base interactions energy: -63.269 where: short stacking energy: -26.882 Base-Backbone interact. energy: -0.007 local terms energy: -35.772522 where: bonds (distance) C4'-P energy: -7.944 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -7.915 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: -19.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -111.489213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.489213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.154935 (E_RNA) where: Base-Base interactions energy: -59.945 where: short stacking energy: -29.581 Base-Backbone interact. energy: -0.001 local terms energy: -32.209465 where: bonds (distance) C4'-P energy: -4.566 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -8.105 flat angles P-C4'-P energy: -3.862 tors. eta vs tors. theta energy: -6.538 Dist. restrs. and SS energy: -19.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -119.847103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.847103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.072802 (E_RNA) where: Base-Base interactions energy: -67.088 where: short stacking energy: -25.533 Base-Backbone interact. energy: -0.028 local terms energy: -32.956785 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -6.413 flat angles C4'-P-C4' energy: -6.905 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: -19.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -113.117148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.117148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.517148 (E_RNA) where: Base-Base interactions energy: -59.182 where: short stacking energy: -23.313 Base-Backbone interact. energy: -0.001 local terms energy: -32.334357 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -6.886 flat angles C4'-P-C4' energy: -6.069 flat angles P-C4'-P energy: -5.018 tors. eta vs tors. theta energy: -6.206 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -129.461703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.461703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.861703 (E_RNA) where: Base-Base interactions energy: -72.279 where: short stacking energy: -27.266 Base-Backbone interact. energy: -0.000 local terms energy: -35.582767 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -8.756 flat angles P-C4'-P energy: -4.451 tors. eta vs tors. theta energy: -6.094 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -124.458764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.458764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.858764 (E_RNA) where: Base-Base interactions energy: -73.152 where: short stacking energy: -25.983 Base-Backbone interact. energy: -0.004 local terms energy: -29.703295 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -7.296 flat angles P-C4'-P energy: -1.461 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: -21.600 (S_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: 39 Temperature: 1.000000 Total energy: -125.163595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.163595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.563595 (E_RNA) where: Base-Base interactions energy: -66.406 where: short stacking energy: -33.519 Base-Backbone interact. energy: -0.140 local terms energy: -37.018344 where: bonds (distance) C4'-P energy: -6.264 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -8.890 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -7.400 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -122.788345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.788345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.018980 (E_RNA) where: Base-Base interactions energy: -64.738 where: short stacking energy: -31.417 Base-Backbone interact. energy: -0.638 local terms energy: -37.642751 where: bonds (distance) C4'-P energy: -5.625 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -7.829 flat angles P-C4'-P energy: -5.949 tors. eta vs tors. theta energy: -8.655 Dist. restrs. and SS energy: -19.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -119.968536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.968536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.284717 (E_RNA) where: Base-Base interactions energy: -64.913 where: short stacking energy: -28.836 Base-Backbone interact. energy: -0.000 local terms energy: -35.371179 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -6.453 flat angles C4'-P-C4' energy: -8.493 flat angles P-C4'-P energy: -4.334 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: -19.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -117.106053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.106053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.520983 (E_RNA) where: Base-Base interactions energy: -70.995 where: short stacking energy: -31.211 Base-Backbone interact. energy: -0.046 local terms energy: -28.480462 where: bonds (distance) C4'-P energy: -5.047 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -7.775 flat angles P-C4'-P energy: -2.347 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: -17.585 (S_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: 1.200000 Total energy: -121.811411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.811411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.041535 (E_RNA) where: Base-Base interactions energy: -71.309 where: short stacking energy: -29.672 Base-Backbone interact. energy: -0.000 local terms energy: -30.732466 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -7.186 flat angles C4'-P-C4' energy: -6.418 flat angles P-C4'-P energy: -3.891 tors. eta vs tors. theta energy: -5.507 Dist. restrs. and SS energy: -19.770 (S_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: 39 Temperature: 1.250000 Total energy: -115.874147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.874147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.274147 (E_RNA) where: Base-Base interactions energy: -63.317 where: short stacking energy: -22.507 Base-Backbone interact. energy: -0.024 local terms energy: -30.933665 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -7.051 flat angles C4'-P-C4' energy: -5.784 flat angles P-C4'-P energy: -5.060 tors. eta vs tors. theta energy: -4.863 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -109.967847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.967847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.367847 (E_RNA) where: Base-Base interactions energy: -61.631 where: short stacking energy: -21.466 Base-Backbone interact. energy: -0.025 local terms energy: -26.711724 where: bonds (distance) C4'-P energy: -4.562 bonds (distance) P-C4' energy: -7.009 flat angles C4'-P-C4' energy: -6.502 flat angles P-C4'-P energy: -1.640 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -116.589440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.589440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.989440 (E_RNA) where: Base-Base interactions energy: -66.126 where: short stacking energy: -29.140 Base-Backbone interact. energy: -0.000 local terms energy: -28.863498 where: bonds (distance) C4'-P energy: -5.990 bonds (distance) P-C4' energy: -5.078 flat angles C4'-P-C4' energy: -5.945 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -6.721 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -125.544396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.544396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.944396 (E_RNA) where: Base-Base interactions energy: -69.873 where: short stacking energy: -32.473 Base-Backbone interact. energy: -0.684 local terms energy: -33.387323 where: bonds (distance) C4'-P energy: -6.478 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -7.347 flat angles P-C4'-P energy: -2.549 tors. eta vs tors. theta energy: -9.042 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -129.240673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.240673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.640673 (E_RNA) where: Base-Base interactions energy: -70.952 where: short stacking energy: -26.285 Base-Backbone interact. energy: -0.686 local terms energy: -36.002621 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -6.001 flat angles C4'-P-C4' energy: -7.489 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -8.501 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -124.891679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.891679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.291679 (E_RNA) where: Base-Base interactions energy: -68.358 where: short stacking energy: -27.380 Base-Backbone interact. energy: -0.000 local terms energy: -34.933712 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -6.886 flat angles C4'-P-C4' energy: -7.795 flat angles P-C4'-P energy: -5.566 tors. eta vs tors. theta energy: -6.896 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -117.448261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.448261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.848261 (E_RNA) where: Base-Base interactions energy: -62.014 where: short stacking energy: -29.593 Base-Backbone interact. energy: -0.000 local terms energy: -33.834034 where: bonds (distance) C4'-P energy: -5.397 bonds (distance) P-C4' energy: -7.343 flat angles C4'-P-C4' energy: -7.761 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: -7.647 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -120.249189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.249189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.649189 (E_RNA) where: Base-Base interactions energy: -68.878 where: short stacking energy: -30.942 Base-Backbone interact. energy: 0.442 local terms energy: -30.213316 where: bonds (distance) C4'-P energy: -6.550 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -8.667 flat angles P-C4'-P energy: -3.364 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -120.624482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.624482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.024482 (E_RNA) where: Base-Base interactions energy: -67.714 where: short stacking energy: -33.877 Base-Backbone interact. energy: -0.001 local terms energy: -31.310005 where: bonds (distance) C4'-P energy: -7.832 bonds (distance) P-C4' energy: -7.632 flat angles C4'-P-C4' energy: -6.055 flat angles P-C4'-P energy: -4.207 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: -21.600 (S_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: 40 Temperature: 1.200000 Total energy: -124.388588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.388588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.788588 (E_RNA) where: Base-Base interactions energy: -69.695 where: short stacking energy: -33.572 Base-Backbone interact. energy: -0.358 local terms energy: -32.735546 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -4.268 flat angles C4'-P-C4' energy: -8.327 flat angles P-C4'-P energy: -3.444 tors. eta vs tors. theta energy: -8.603 Dist. restrs. and SS energy: -21.600 (S_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: 40 Temperature: 1.250000 Total energy: -114.003058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.003058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.403058 (E_RNA) where: Base-Base interactions energy: -61.015 where: short stacking energy: -27.652 Base-Backbone interact. energy: -1.012 local terms energy: -30.375798 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -5.557 flat angles C4'-P-C4' energy: -7.615 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: -5.470 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -110.347695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.347695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.648241 (E_RNA) where: Base-Base interactions energy: -61.509 where: short stacking energy: -26.517 Base-Backbone interact. energy: -0.000 local terms energy: -29.138741 where: bonds (distance) C4'-P energy: -5.555 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -5.443 flat angles P-C4'-P energy: -4.590 tors. eta vs tors. theta energy: -4.957 Dist. restrs. and SS energy: -19.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -100.770042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.770042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.961490 (E_RNA) where: Base-Base interactions energy: -59.590 where: short stacking energy: -25.943 Base-Backbone interact. energy: -0.094 local terms energy: -27.276967 where: bonds (distance) C4'-P energy: -4.417 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -2.786 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: -4.375 Dist. restrs. and SS energy: -13.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -130.024227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.024227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.424227 (E_RNA) where: Base-Base interactions energy: -71.386 where: short stacking energy: -33.237 Base-Backbone interact. energy: -0.550 local terms energy: -36.487667 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: -8.842 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -7.689 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -126.617089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.617089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.017089 (E_RNA) where: Base-Base interactions energy: -68.161 where: short stacking energy: -33.952 Base-Backbone interact. energy: -1.054 local terms energy: -35.802208 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -7.082 flat angles C4'-P-C4' energy: -8.523 flat angles P-C4'-P energy: -4.803 tors. eta vs tors. theta energy: -6.589 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -128.141376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.141376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.541376 (E_RNA) where: Base-Base interactions energy: -72.184 where: short stacking energy: -31.510 Base-Backbone interact. energy: -0.635 local terms energy: -33.722621 where: bonds (distance) C4'-P energy: -4.616 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -4.262 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -122.561508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.561508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.961508 (E_RNA) where: Base-Base interactions energy: -70.043 where: short stacking energy: -31.936 Base-Backbone interact. energy: -0.003 local terms energy: -30.915630 where: bonds (distance) C4'-P energy: -2.902 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -7.505 flat angles P-C4'-P energy: -5.336 tors. eta vs tors. theta energy: -6.896 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -118.599196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.599196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.417809 (E_RNA) where: Base-Base interactions energy: -68.489 where: short stacking energy: -29.727 Base-Backbone interact. energy: -0.000 local terms energy: -30.928866 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -6.343 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -4.215 tors. eta vs tors. theta energy: -5.113 Dist. restrs. and SS energy: -19.181 (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: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -123.146366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.146366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.546366 (E_RNA) where: Base-Base interactions energy: -70.496 where: short stacking energy: -29.747 Base-Backbone interact. energy: -0.809 local terms energy: -30.241732 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -5.909 flat angles C4'-P-C4' energy: -5.818 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -5.157 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -119.168745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.168745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.568745 (E_RNA) where: Base-Base interactions energy: -65.153 where: short stacking energy: -29.577 Base-Backbone interact. energy: -0.633 local terms energy: -31.783053 where: bonds (distance) C4'-P energy: -4.790 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -8.456 flat angles P-C4'-P energy: -5.152 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -119.827837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.827837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.227837 (E_RNA) where: Base-Base interactions energy: -61.855 where: short stacking energy: -25.696 Base-Backbone interact. energy: -0.000 local terms energy: -36.372802 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -8.544 flat angles C4'-P-C4' energy: -7.479 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: -7.497 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -117.607715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.607715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.007715 (E_RNA) where: Base-Base interactions energy: -66.566 where: short stacking energy: -27.034 Base-Backbone interact. energy: -0.037 local terms energy: -29.404512 where: bonds (distance) C4'-P energy: -5.259 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -7.476 flat angles P-C4'-P energy: -3.962 tors. eta vs tors. theta energy: -4.200 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -112.673788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.673788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.073788 (E_RNA) where: Base-Base interactions energy: -60.386 where: short stacking energy: -29.267 Base-Backbone interact. energy: -1.464 local terms energy: -29.224032 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -7.323 flat angles C4'-P-C4' energy: -7.065 flat angles P-C4'-P energy: -2.839 tors. eta vs tors. theta energy: -3.938 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -127.538134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.538134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.938134 (E_RNA) where: Base-Base interactions energy: -72.028 where: short stacking energy: -31.347 Base-Backbone interact. energy: -0.205 local terms energy: -33.705128 where: bonds (distance) C4'-P energy: -6.566 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -7.539 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: -6.951 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -127.964710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.964710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.364710 (E_RNA) where: Base-Base interactions energy: -74.706 where: short stacking energy: -31.278 Base-Backbone interact. energy: -0.639 local terms energy: -31.019695 where: bonds (distance) C4'-P energy: -4.131 bonds (distance) P-C4' energy: -7.070 flat angles C4'-P-C4' energy: -7.991 flat angles P-C4'-P energy: -4.045 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -122.551241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.551241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.951241 (E_RNA) where: Base-Base interactions energy: -73.002 where: short stacking energy: -27.173 Base-Backbone interact. energy: -0.610 local terms energy: -27.339010 where: bonds (distance) C4'-P energy: -5.510 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -3.831 flat angles P-C4'-P energy: -2.764 tors. eta vs tors. theta energy: -6.146 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -126.503958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.503958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.903958 (E_RNA) where: Base-Base interactions energy: -70.887 where: short stacking energy: -33.407 Base-Backbone interact. energy: -0.000 local terms energy: -34.016340 where: bonds (distance) C4'-P energy: -4.314 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -8.036 flat angles P-C4'-P energy: -4.032 tors. eta vs tors. theta energy: -9.062 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -121.392840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.392840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.792840 (E_RNA) where: Base-Base interactions energy: -66.524 where: short stacking energy: -27.815 Base-Backbone interact. energy: -0.000 local terms energy: -33.268729 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -6.619 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -6.343 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -110.497271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.497271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.738638 (E_RNA) where: Base-Base interactions energy: -65.551 where: short stacking energy: -27.414 Base-Backbone interact. energy: -0.004 local terms energy: -25.184457 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -6.678 flat angles C4'-P-C4' energy: -5.756 flat angles P-C4'-P energy: -3.270 tors. eta vs tors. theta energy: -2.666 Dist. restrs. and SS energy: -19.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -119.891823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.891823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.124433 (E_RNA) where: Base-Base interactions energy: -68.314 where: short stacking energy: -33.548 Base-Backbone interact. energy: -0.001 local terms energy: -31.809131 where: bonds (distance) C4'-P energy: -7.878 bonds (distance) P-C4' energy: -5.898 flat angles C4'-P-C4' energy: -7.485 flat angles P-C4'-P energy: -3.908 tors. eta vs tors. theta energy: -6.641 Dist. restrs. and SS energy: -19.767 (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: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -117.971807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.971807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.229648 (E_RNA) where: Base-Base interactions energy: -67.603 where: short stacking energy: -18.045 Base-Backbone interact. energy: -0.001 local terms energy: -30.625214 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -6.858 flat angles C4'-P-C4' energy: -7.663 flat angles P-C4'-P energy: -3.962 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: -19.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -112.916829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.916829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.319766 (E_RNA) where: Base-Base interactions energy: -61.195 where: short stacking energy: -30.107 Base-Backbone interact. energy: -0.203 local terms energy: -31.921546 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -6.569 flat angles P-C4'-P energy: -3.772 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: -19.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -106.494059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.494059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.762556 (E_RNA) where: Base-Base interactions energy: -58.652 where: short stacking energy: -25.869 Base-Backbone interact. energy: -0.000 local terms energy: -28.110586 where: bonds (distance) C4'-P energy: -4.354 bonds (distance) P-C4' energy: -5.677 flat angles C4'-P-C4' energy: -8.082 flat angles P-C4'-P energy: -4.654 tors. eta vs tors. theta energy: -5.343 Dist. restrs. and SS energy: -19.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -131.496065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.496065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.896065 (E_RNA) where: Base-Base interactions energy: -72.269 where: short stacking energy: -33.393 Base-Backbone interact. energy: -0.399 local terms energy: -37.228627 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -5.930 tors. eta vs tors. theta energy: -6.628 Dist. restrs. and SS energy: -21.600 (S_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: 43 Temperature: 0.950000 Total energy: -129.419592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.419592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.649359 (E_RNA) where: Base-Base interactions energy: -77.371 where: short stacking energy: -32.416 Base-Backbone interact. energy: -1.181 local terms energy: -31.096761 where: bonds (distance) C4'-P energy: -6.715 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -7.030 flat angles P-C4'-P energy: -2.842 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: -19.770 (S_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: 1.000000 Total energy: -127.082722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.082722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.482722 (E_RNA) where: Base-Base interactions energy: -69.368 where: short stacking energy: -31.939 Base-Backbone interact. energy: -0.001 local terms energy: -36.113230 where: bonds (distance) C4'-P energy: -6.164 bonds (distance) P-C4' energy: -7.269 flat angles C4'-P-C4' energy: -9.029 flat angles P-C4'-P energy: -4.995 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: -21.600 (S_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: 43 Temperature: 1.050000 Total energy: -121.939999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.939999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.339999 (E_RNA) where: Base-Base interactions energy: -65.353 where: short stacking energy: -28.493 Base-Backbone interact. energy: -0.003 local terms energy: -34.984135 where: bonds (distance) C4'-P energy: -7.339 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -6.146 flat angles P-C4'-P energy: -3.965 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -121.355870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.355870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.603724 (E_RNA) where: Base-Base interactions energy: -68.530 where: short stacking energy: -34.901 Base-Backbone interact. energy: -1.053 local terms energy: -32.020939 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -5.721 flat angles P-C4'-P energy: -3.835 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: -19.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -122.096158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.096158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.496158 (E_RNA) where: Base-Base interactions energy: -65.409 where: short stacking energy: -31.599 Base-Backbone interact. energy: -0.000 local terms energy: -35.086723 where: bonds (distance) C4'-P energy: -7.017 bonds (distance) P-C4' energy: -6.717 flat angles C4'-P-C4' energy: -8.447 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -7.564 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -117.021839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.021839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.421839 (E_RNA) where: Base-Base interactions energy: -62.931 where: short stacking energy: -24.639 Base-Backbone interact. energy: -0.101 local terms energy: -32.389350 where: bonds (distance) C4'-P energy: -7.824 bonds (distance) P-C4' energy: -7.992 flat angles C4'-P-C4' energy: -5.540 flat angles P-C4'-P energy: -3.702 tors. eta vs tors. theta energy: -7.332 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -113.773318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.773318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.173318 (E_RNA) where: Base-Base interactions energy: -64.553 where: short stacking energy: -30.676 Base-Backbone interact. energy: -0.000 local terms energy: -27.619596 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -5.088 flat angles C4'-P-C4' energy: -7.773 flat angles P-C4'-P energy: -0.029 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -121.457020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.457020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.857020 (E_RNA) where: Base-Base interactions energy: -67.333 where: short stacking energy: -30.775 Base-Backbone interact. energy: -0.850 local terms energy: -31.674004 where: bonds (distance) C4'-P energy: -6.334 bonds (distance) P-C4' energy: -5.892 flat angles C4'-P-C4' energy: -7.801 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -5.697 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -106.882939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.882939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.282939 (E_RNA) where: Base-Base interactions energy: -54.989 where: short stacking energy: -23.025 Base-Backbone interact. energy: -0.001 local terms energy: -30.292791 where: bonds (distance) C4'-P energy: -6.922 bonds (distance) P-C4' energy: -6.153 flat angles C4'-P-C4' energy: -6.272 flat angles P-C4'-P energy: -5.088 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: -21.600 (S_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: 44 Temperature: 0.900000 Total energy: -128.638502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.638502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.038502 (E_RNA) where: Base-Base interactions energy: -73.883 where: short stacking energy: -30.218 Base-Backbone interact. energy: -1.182 local terms energy: -31.973389 where: bonds (distance) C4'-P energy: -6.105 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -6.936 flat angles P-C4'-P energy: -1.824 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -124.632848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.632848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.032848 (E_RNA) where: Base-Base interactions energy: -67.242 where: short stacking energy: -28.997 Base-Backbone interact. energy: -0.203 local terms energy: -35.587921 where: bonds (distance) C4'-P energy: -7.336 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -8.831 flat angles P-C4'-P energy: -3.607 tors. eta vs tors. theta energy: -7.769 Dist. restrs. and SS energy: -21.600 (S_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: 44 Temperature: 1.000000 Total energy: -125.658630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.658630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.058630 (E_RNA) where: Base-Base interactions energy: -68.187 where: short stacking energy: -28.922 Base-Backbone interact. energy: -0.128 local terms energy: -35.743554 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -8.337 flat angles C4'-P-C4' energy: -8.045 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -121.660585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.660585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.060585 (E_RNA) where: Base-Base interactions energy: -68.557 where: short stacking energy: -27.521 Base-Backbone interact. energy: -0.005 local terms energy: -31.498935 where: bonds (distance) C4'-P energy: -4.748 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -8.224 flat angles P-C4'-P energy: -2.611 tors. eta vs tors. theta energy: -8.108 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -123.645543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.645543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.045543 (E_RNA) where: Base-Base interactions energy: -69.416 where: short stacking energy: -31.546 Base-Backbone interact. energy: -0.001 local terms energy: -32.629370 where: bonds (distance) C4'-P energy: -5.361 bonds (distance) P-C4' energy: -7.159 flat angles C4'-P-C4' energy: -7.641 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -118.398793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.398793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.798793 (E_RNA) where: Base-Base interactions energy: -65.943 where: short stacking energy: -21.968 Base-Backbone interact. energy: -0.051 local terms energy: -30.805108 where: bonds (distance) C4'-P energy: -5.714 bonds (distance) P-C4' energy: -6.991 flat angles C4'-P-C4' energy: -6.158 flat angles P-C4'-P energy: -4.098 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -120.107473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.107473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.314044 (E_RNA) where: Base-Base interactions energy: -67.514 where: short stacking energy: -29.779 Base-Backbone interact. energy: -0.489 local terms energy: -32.310681 where: bonds (distance) C4'-P energy: -5.910 bonds (distance) P-C4' energy: -7.886 flat angles C4'-P-C4' energy: -8.091 flat angles P-C4'-P energy: -2.854 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: -19.793 (S_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: 44 Temperature: 1.250000 Total energy: -120.852506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.852506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.111424 (E_RNA) where: Base-Base interactions energy: -67.386 where: short stacking energy: -33.726 Base-Backbone interact. energy: -0.000 local terms energy: -33.725076 where: bonds (distance) C4'-P energy: -5.368 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -8.055 flat angles P-C4'-P energy: -4.525 tors. eta vs tors. theta energy: -8.708 Dist. restrs. and SS energy: -19.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -114.953822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.953822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.353822 (E_RNA) where: Base-Base interactions energy: -61.973 where: short stacking energy: -28.448 Base-Backbone interact. energy: -0.002 local terms energy: -31.378494 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -7.389 flat angles C4'-P-C4' energy: -3.068 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -7.400 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -110.250910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.250910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.458658 (E_RNA) where: Base-Base interactions energy: -62.644 where: short stacking energy: -26.402 Base-Backbone interact. energy: -0.009 local terms energy: -27.805142 where: bonds (distance) C4'-P energy: -4.264 bonds (distance) P-C4' energy: -5.898 flat angles C4'-P-C4' energy: -5.669 flat angles P-C4'-P energy: -5.985 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: -19.792 (S_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: 45 Temperature: 0.900000 Total energy: -131.960161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.960161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.360161 (E_RNA) where: Base-Base interactions energy: -72.407 where: short stacking energy: -25.948 Base-Backbone interact. energy: -0.630 local terms energy: -37.323141 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -7.616 flat angles P-C4'-P energy: -3.965 tors. eta vs tors. theta energy: -8.582 Dist. restrs. and SS energy: -21.600 (S_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: 45 Temperature: 0.950000 Total energy: -128.032276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.032276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.432276 (E_RNA) where: Base-Base interactions energy: -70.551 where: short stacking energy: -34.144 Base-Backbone interact. energy: -1.017 local terms energy: -34.864209 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -5.481 flat angles C4'-P-C4' energy: -8.930 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -8.636 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -125.139219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.139219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.539219 (E_RNA) where: Base-Base interactions energy: -67.610 where: short stacking energy: -29.047 Base-Backbone interact. energy: -1.444 local terms energy: -34.485492 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -6.449 flat angles P-C4'-P energy: -5.755 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -122.427108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.427108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.660925 (E_RNA) where: Base-Base interactions energy: -67.097 where: short stacking energy: -24.799 Base-Backbone interact. energy: -0.358 local terms energy: -35.205585 where: bonds (distance) C4'-P energy: -6.583 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -7.180 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: -7.087 Dist. restrs. and SS energy: -19.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -121.262493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.262493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.662493 (E_RNA) where: Base-Base interactions energy: -65.352 where: short stacking energy: -28.988 Base-Backbone interact. energy: -0.002 local terms energy: -34.308146 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -5.477 flat angles C4'-P-C4' energy: -8.215 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -7.229 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -120.590947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.590947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.827824 (E_RNA) where: Base-Base interactions energy: -67.520 where: short stacking energy: -31.014 Base-Backbone interact. energy: -1.017 local terms energy: -32.290913 where: bonds (distance) C4'-P energy: -5.563 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -6.248 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -6.911 Dist. restrs. and SS energy: -19.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -121.013185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.013185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.413185 (E_RNA) where: Base-Base interactions energy: -66.589 where: short stacking energy: -31.924 Base-Backbone interact. energy: -0.001 local terms energy: -32.823805 where: bonds (distance) C4'-P energy: -4.570 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.585 flat angles P-C4'-P energy: -5.051 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -114.000818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.000818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.400818 (E_RNA) where: Base-Base interactions energy: -63.590 where: short stacking energy: -22.746 Base-Backbone interact. energy: -0.621 local terms energy: -28.190213 where: bonds (distance) C4'-P energy: -3.974 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -6.758 flat angles P-C4'-P energy: -3.700 tors. eta vs tors. theta energy: -5.186 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -117.199781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.199781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.599781 (E_RNA) where: Base-Base interactions energy: -66.774 where: short stacking energy: -28.341 Base-Backbone interact. energy: -0.634 local terms energy: -28.192345 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -5.637 flat angles C4'-P-C4' energy: -6.036 flat angles P-C4'-P energy: -3.157 tors. eta vs tors. theta energy: -5.589 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -104.456162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.456162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.750539 (E_RNA) where: Base-Base interactions energy: -59.223 where: short stacking energy: -31.710 Base-Backbone interact. energy: -0.000 local terms energy: -27.527804 where: bonds (distance) C4'-P energy: -6.755 bonds (distance) P-C4' energy: -6.818 flat angles C4'-P-C4' energy: -4.657 flat angles P-C4'-P energy: -3.011 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: -17.706 (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: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -128.487097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.487097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.887097 (E_RNA) where: Base-Base interactions energy: -69.653 where: short stacking energy: -30.733 Base-Backbone interact. energy: -0.877 local terms energy: -36.356893 where: bonds (distance) C4'-P energy: -9.153 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -7.659 flat angles P-C4'-P energy: -3.345 tors. eta vs tors. theta energy: -6.884 Dist. restrs. and SS energy: -21.600 (S_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: 0.950000 Total energy: -127.724028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.724028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.124028 (E_RNA) where: Base-Base interactions energy: -72.303 where: short stacking energy: -30.396 Base-Backbone interact. energy: -0.000 local terms energy: -33.820714 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -8.510 flat angles C4'-P-C4' energy: -5.911 flat angles P-C4'-P energy: -2.930 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -127.856917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.856917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.086256 (E_RNA) where: Base-Base interactions energy: -68.712 where: short stacking energy: -35.594 Base-Backbone interact. energy: -0.042 local terms energy: -39.332650 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -8.525 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -7.189 Dist. restrs. and SS energy: -19.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -125.524733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.524733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.924733 (E_RNA) where: Base-Base interactions energy: -72.177 where: short stacking energy: -30.090 Base-Backbone interact. energy: -1.017 local terms energy: -30.730841 where: bonds (distance) C4'-P energy: -5.364 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -6.302 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -116.907467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.907467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.307467 (E_RNA) where: Base-Base interactions energy: -68.252 where: short stacking energy: -29.575 Base-Backbone interact. energy: -0.005 local terms energy: -27.050698 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -5.695 flat angles C4'-P-C4' energy: -5.068 flat angles P-C4'-P energy: -1.823 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: -21.600 (S_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: 46 Temperature: 1.150000 Total energy: -124.978354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.978354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.378354 (E_RNA) where: Base-Base interactions energy: -71.663 where: short stacking energy: -33.688 Base-Backbone interact. energy: -0.394 local terms energy: -31.321491 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -6.285 flat angles P-C4'-P energy: -3.784 tors. eta vs tors. theta energy: -5.416 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -121.593473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.593473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.993473 (E_RNA) where: Base-Base interactions energy: -65.810 where: short stacking energy: -30.427 Base-Backbone interact. energy: -0.000 local terms energy: -34.183798 where: bonds (distance) C4'-P energy: -5.629 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -6.684 flat angles P-C4'-P energy: -4.568 tors. eta vs tors. theta energy: -7.951 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -114.028502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.028502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.184837 (E_RNA) where: Base-Base interactions energy: -63.071 where: short stacking energy: -32.642 Base-Backbone interact. energy: -0.000 local terms energy: -33.113875 where: bonds (distance) C4'-P energy: -5.945 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -6.579 flat angles P-C4'-P energy: -2.764 tors. eta vs tors. theta energy: -9.573 Dist. restrs. and SS energy: -17.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -110.343233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.343233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.973048 (E_RNA) where: Base-Base interactions energy: -55.323 where: short stacking energy: -31.206 Base-Backbone interact. energy: -0.001 local terms energy: -35.649399 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -6.223 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: -19.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -110.369774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.369774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.750204 (E_RNA) where: Base-Base interactions energy: -65.087 where: short stacking energy: -23.872 Base-Backbone interact. energy: 1.087 local terms energy: -26.749752 where: bonds (distance) C4'-P energy: -3.660 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -8.215 flat angles P-C4'-P energy: -4.272 tors. eta vs tors. theta energy: -2.745 Dist. restrs. and SS energy: -19.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -128.145000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.145000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.373074 (E_RNA) where: Base-Base interactions energy: -72.368 where: short stacking energy: -27.257 Base-Backbone interact. energy: -0.723 local terms energy: -35.282406 where: bonds (distance) C4'-P energy: -7.505 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -7.491 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -4.003 Dist. restrs. and SS energy: -19.772 (S_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: 0.950000 Total energy: -128.806005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.806005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.206005 (E_RNA) where: Base-Base interactions energy: -68.773 where: short stacking energy: -31.224 Base-Backbone interact. energy: -0.907 local terms energy: -37.526039 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -7.886 flat angles C4'-P-C4' energy: -7.587 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -7.684 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -129.870161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.870161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.270161 (E_RNA) where: Base-Base interactions energy: -69.092 where: short stacking energy: -31.485 Base-Backbone interact. energy: -0.230 local terms energy: -38.947980 where: bonds (distance) C4'-P energy: -8.043 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -9.049 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -6.228 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -124.086726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.086726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.486726 (E_RNA) where: Base-Base interactions energy: -65.688 where: short stacking energy: -29.813 Base-Backbone interact. energy: -0.003 local terms energy: -36.796327 where: bonds (distance) C4'-P energy: -4.615 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.918 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -121.680378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.680378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.080378 (E_RNA) where: Base-Base interactions energy: -71.058 where: short stacking energy: -25.238 Base-Backbone interact. energy: -0.000 local terms energy: -29.022644 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -6.611 flat angles C4'-P-C4' energy: -7.490 flat angles P-C4'-P energy: -3.355 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -117.828924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.828924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.228924 (E_RNA) where: Base-Base interactions energy: -68.953 where: short stacking energy: -32.608 Base-Backbone interact. energy: -0.000 local terms energy: -27.276054 where: bonds (distance) C4'-P energy: -7.803 bonds (distance) P-C4' energy: -3.885 flat angles C4'-P-C4' energy: -6.976 flat angles P-C4'-P energy: -3.465 tors. eta vs tors. theta energy: -5.147 Dist. restrs. and SS energy: -21.600 (S_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: 47 Temperature: 1.200000 Total energy: -118.939583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.939583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.339583 (E_RNA) where: Base-Base interactions energy: -62.753 where: short stacking energy: -24.454 Base-Backbone interact. energy: -0.001 local terms energy: -34.585901 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -7.435 flat angles C4'-P-C4' energy: -8.054 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: -7.556 Dist. restrs. and SS energy: -21.600 (S_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: 47 Temperature: 1.250000 Total energy: -116.939255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.939255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.339255 (E_RNA) where: Base-Base interactions energy: -64.542 where: short stacking energy: -27.519 Base-Backbone interact. energy: -0.000 local terms energy: -30.797356 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.199 flat angles C4'-P-C4' energy: -2.579 flat angles P-C4'-P energy: -4.166 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -119.344238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.344238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.744238 (E_RNA) where: Base-Base interactions energy: -66.704 where: short stacking energy: -27.921 Base-Backbone interact. energy: 0.058 local terms energy: -31.097739 where: bonds (distance) C4'-P energy: -6.780 bonds (distance) P-C4' energy: -6.640 flat angles C4'-P-C4' energy: -7.083 flat angles P-C4'-P energy: -6.001 tors. eta vs tors. theta energy: -4.594 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -110.490237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.490237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.090326 (E_RNA) where: Base-Base interactions energy: -58.462 where: short stacking energy: -27.455 Base-Backbone interact. energy: -0.001 local terms energy: -36.627792 where: bonds (distance) C4'-P energy: -5.580 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.400 flat angles P-C4'-P energy: -5.808 tors. eta vs tors. theta energy: -8.201 Dist. restrs. and SS energy: -15.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -129.435599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.435599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.835599 (E_RNA) where: Base-Base interactions energy: -71.909 where: short stacking energy: -27.975 Base-Backbone interact. energy: -0.786 local terms energy: -35.139658 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.947 flat angles P-C4'-P energy: -5.272 tors. eta vs tors. theta energy: -6.274 Dist. restrs. and SS energy: -21.600 (S_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: 0.950000 Total energy: -126.087381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.087381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.487381 (E_RNA) where: Base-Base interactions energy: -65.753 where: short stacking energy: -27.195 Base-Backbone interact. energy: -1.019 local terms energy: -37.715146 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -6.423 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -8.083 Dist. restrs. and SS energy: -21.600 (S_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: 48 Temperature: 1.000000 Total energy: -123.676544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.676544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.076544 (E_RNA) where: Base-Base interactions energy: -67.641 where: short stacking energy: -29.452 Base-Backbone interact. energy: -0.002 local terms energy: -34.433175 where: bonds (distance) C4'-P energy: -4.884 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -8.059 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -7.468 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -128.429068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.429068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.829068 (E_RNA) where: Base-Base interactions energy: -70.287 where: short stacking energy: -33.716 Base-Backbone interact. energy: -0.852 local terms energy: -35.690375 where: bonds (distance) C4'-P energy: -8.172 bonds (distance) P-C4' energy: -7.652 flat angles C4'-P-C4' energy: -8.015 flat angles P-C4'-P energy: -4.693 tors. eta vs tors. theta energy: -7.157 Dist. restrs. and SS energy: -21.600 (S_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: 48 Temperature: 1.100000 Total energy: -124.061702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.061702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.461702 (E_RNA) where: Base-Base interactions energy: -65.302 where: short stacking energy: -29.281 Base-Backbone interact. energy: -0.000 local terms energy: -37.159059 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.905 flat angles C4'-P-C4' energy: -7.575 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -5.020 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -120.197262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.197262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.597262 (E_RNA) where: Base-Base interactions energy: -66.735 where: short stacking energy: -27.637 Base-Backbone interact. energy: -0.014 local terms energy: -31.848526 where: bonds (distance) C4'-P energy: -5.179 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -8.450 flat angles P-C4'-P energy: -1.455 tors. eta vs tors. theta energy: -8.142 Dist. restrs. and SS energy: -21.600 (S_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: 48 Temperature: 1.200000 Total energy: -122.579338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.579338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.979338 (E_RNA) where: Base-Base interactions energy: -70.635 where: short stacking energy: -30.110 Base-Backbone interact. energy: -1.182 local terms energy: -29.162517 where: bonds (distance) C4'-P energy: -4.728 bonds (distance) P-C4' energy: -6.087 flat angles C4'-P-C4' energy: -7.877 flat angles P-C4'-P energy: -4.331 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -113.662972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.662972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.022673 (E_RNA) where: Base-Base interactions energy: -63.386 where: short stacking energy: -31.731 Base-Backbone interact. energy: -0.000 local terms energy: -30.636277 where: bonds (distance) C4'-P energy: -5.757 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -6.510 flat angles P-C4'-P energy: -1.764 tors. eta vs tors. theta energy: -9.533 Dist. restrs. and SS energy: -19.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -118.493055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.493055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.704508 (E_RNA) where: Base-Base interactions energy: -68.511 where: short stacking energy: -25.304 Base-Backbone interact. energy: 0.067 local terms energy: -30.260549 where: bonds (distance) C4'-P energy: -5.878 bonds (distance) P-C4' energy: -7.305 flat angles C4'-P-C4' energy: -2.222 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -9.215 Dist. restrs. and SS energy: -19.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -117.548576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.548576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.621387 (E_RNA) where: Base-Base interactions energy: -65.678 where: short stacking energy: -30.724 Base-Backbone interact. energy: -0.268 local terms energy: -33.675751 where: bonds (distance) C4'-P energy: -4.774 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -8.448 flat angles P-C4'-P energy: -3.931 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: -17.927 (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: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -125.321484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.321484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.721484 (E_RNA) where: Base-Base interactions energy: -70.212 where: short stacking energy: -31.455 Base-Backbone interact. energy: -0.000 local terms energy: -33.509169 where: bonds (distance) C4'-P energy: -5.845 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -7.587 flat angles P-C4'-P energy: -4.220 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: -21.600 (S_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: 0.950000 Total energy: -126.123569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.123569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.523569 (E_RNA) where: Base-Base interactions energy: -70.236 where: short stacking energy: -33.884 Base-Backbone interact. energy: -0.001 local terms energy: -34.286171 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -6.502 flat angles C4'-P-C4' energy: -6.718 flat angles P-C4'-P energy: -4.569 tors. eta vs tors. theta energy: -7.932 Dist. restrs. and SS energy: -21.600 (S_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: 49 Temperature: 1.000000 Total energy: -125.136291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.136291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.536291 (E_RNA) where: Base-Base interactions energy: -70.460 where: short stacking energy: -30.825 Base-Backbone interact. energy: -0.041 local terms energy: -33.035013 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -7.479 flat angles P-C4'-P energy: -2.687 tors. eta vs tors. theta energy: -5.527 Dist. restrs. and SS energy: -21.600 (S_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: 49 Temperature: 1.050000 Total energy: -120.767895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.767895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.167895 (E_RNA) where: Base-Base interactions energy: -62.637 where: short stacking energy: -26.020 Base-Backbone interact. energy: -0.000 local terms energy: -36.531193 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -9.336 flat angles P-C4'-P energy: -5.351 tors. eta vs tors. theta energy: -6.869 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -118.512748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.512748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.617160 (E_RNA) where: Base-Base interactions energy: -62.977 where: short stacking energy: -27.867 Base-Backbone interact. energy: -0.002 local terms energy: -37.638647 where: bonds (distance) C4'-P energy: -7.438 bonds (distance) P-C4' energy: -8.410 flat angles C4'-P-C4' energy: -7.491 flat angles P-C4'-P energy: -4.140 tors. eta vs tors. theta energy: -10.160 Dist. restrs. and SS energy: -17.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -123.291699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.291699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.691699 (E_RNA) where: Base-Base interactions energy: -68.085 where: short stacking energy: -27.972 Base-Backbone interact. energy: -0.005 local terms energy: -33.601731 where: bonds (distance) C4'-P energy: -6.603 bonds (distance) P-C4' energy: -7.750 flat angles C4'-P-C4' energy: -8.828 flat angles P-C4'-P energy: -2.858 tors. eta vs tors. theta energy: -7.563 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -119.590207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.590207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.990207 (E_RNA) where: Base-Base interactions energy: -70.444 where: short stacking energy: -26.344 Base-Backbone interact. energy: -0.104 local terms energy: -27.441975 where: bonds (distance) C4'-P energy: -3.506 bonds (distance) P-C4' energy: -7.238 flat angles C4'-P-C4' energy: -5.415 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -6.035 Dist. restrs. and SS energy: -21.600 (S_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: 49 Temperature: 1.250000 Total energy: -105.376905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.376905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.654651 (E_RNA) where: Base-Base interactions energy: -57.161 where: short stacking energy: -24.307 Base-Backbone interact. energy: -0.005 local terms energy: -28.489456 where: bonds (distance) C4'-P energy: -5.759 bonds (distance) P-C4' energy: -6.297 flat angles C4'-P-C4' energy: -5.186 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: -19.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -110.719695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.719695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.943520 (E_RNA) where: Base-Base interactions energy: -58.707 where: short stacking energy: -23.785 Base-Backbone interact. energy: -0.005 local terms energy: -32.231039 where: bonds (distance) C4'-P energy: -6.123 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -7.754 flat angles P-C4'-P energy: -5.802 tors. eta vs tors. theta energy: -3.673 Dist. restrs. and SS energy: -19.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -111.752527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.752527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.152527 (E_RNA) where: Base-Base interactions energy: -64.383 where: short stacking energy: -21.832 Base-Backbone interact. energy: -0.912 local terms energy: -24.857079 where: bonds (distance) C4'-P energy: -6.822 bonds (distance) P-C4' energy: -6.017 flat angles C4'-P-C4' energy: -6.433 flat angles P-C4'-P energy: -1.684 tors. eta vs tors. theta energy: -3.900 Dist. restrs. and SS energy: -21.600 (S_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: -129.013789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.013789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.413789 (E_RNA) where: Base-Base interactions energy: -69.514 where: short stacking energy: -28.793 Base-Backbone interact. energy: -0.000 local terms energy: -37.899330 where: bonds (distance) C4'-P energy: -7.667 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.282 flat angles P-C4'-P energy: -5.369 tors. eta vs tors. theta energy: -9.000 Dist. restrs. and SS energy: -21.600 (S_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: 50 Temperature: 0.950000 Total energy: -124.412231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.412231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.638626 (E_RNA) where: Base-Base interactions energy: -70.426 where: short stacking energy: -30.814 Base-Backbone interact. energy: -0.000 local terms energy: -34.212333 where: bonds (distance) C4'-P energy: -6.160 bonds (distance) P-C4' energy: -6.815 flat angles C4'-P-C4' energy: -7.563 flat angles P-C4'-P energy: -4.851 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: -19.774 (S_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: 50 Temperature: 1.000000 Total energy: -125.664550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.664550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.064550 (E_RNA) where: Base-Base interactions energy: -65.496 where: short stacking energy: -30.689 Base-Backbone interact. energy: -1.052 local terms energy: -37.515670 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -8.351 flat angles C4'-P-C4' energy: -7.448 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: -21.600 (S_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: 50 Temperature: 1.050000 Total energy: -123.827889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.827889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.227889 (E_RNA) where: Base-Base interactions energy: -67.315 where: short stacking energy: -30.455 Base-Backbone interact. energy: -1.181 local terms energy: -33.731631 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -7.906 flat angles P-C4'-P energy: -5.510 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -121.499115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.499115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899115 (E_RNA) where: Base-Base interactions energy: -69.941 where: short stacking energy: -29.238 Base-Backbone interact. energy: -0.001 local terms energy: -29.956888 where: bonds (distance) C4'-P energy: -5.163 bonds (distance) P-C4' energy: -7.147 flat angles C4'-P-C4' energy: -8.372 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -3.759 Dist. restrs. and SS energy: -21.600 (S_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: 50 Temperature: 1.150000 Total energy: -119.993424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.993424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.393424 (E_RNA) where: Base-Base interactions energy: -71.594 where: short stacking energy: -33.423 Base-Backbone interact. energy: -0.001 local terms energy: -26.798428 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -5.357 flat angles P-C4'-P energy: 0.516 tors. eta vs tors. theta energy: -8.005 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -117.429051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.429051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.681771 (E_RNA) where: Base-Base interactions energy: -64.709 where: short stacking energy: -32.005 Base-Backbone interact. energy: -0.008 local terms energy: -32.964587 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -7.041 flat angles C4'-P-C4' energy: -8.202 flat angles P-C4'-P energy: -5.521 tors. eta vs tors. theta energy: -4.559 Dist. restrs. and SS energy: -19.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -113.298013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.298013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.698013 (E_RNA) where: Base-Base interactions energy: -67.267 where: short stacking energy: -27.831 Base-Backbone interact. energy: 0.277 local terms energy: -24.707857 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -6.113 flat angles C4'-P-C4' energy: -1.234 flat angles P-C4'-P energy: -3.003 tors. eta vs tors. theta energy: -6.612 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -116.297537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.297537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.697537 (E_RNA) where: Base-Base interactions energy: -67.568 where: short stacking energy: -27.440 Base-Backbone interact. energy: -0.003 local terms energy: -27.126122 where: bonds (distance) C4'-P energy: -4.952 bonds (distance) P-C4' energy: -5.702 flat angles C4'-P-C4' energy: -6.190 flat angles P-C4'-P energy: -2.713 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -107.589287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.589287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.333792 (E_RNA) where: Base-Base interactions energy: -57.377 where: short stacking energy: -25.865 Base-Backbone interact. energy: -0.018 local terms energy: -30.939615 where: bonds (distance) C4'-P energy: -7.198 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.100 flat angles P-C4'-P energy: -2.358 tors. eta vs tors. theta energy: -6.268 Dist. restrs. and SS energy: -19.255 (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: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -128.614292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.614292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.014292 (E_RNA) where: Base-Base interactions energy: -66.453 where: short stacking energy: -30.219 Base-Backbone interact. energy: -0.000 local terms energy: -40.561447 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.517 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -8.719 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -125.740906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.740906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.947497 (E_RNA) where: Base-Base interactions energy: -73.709 where: short stacking energy: -29.791 Base-Backbone interact. energy: -0.013 local terms energy: -32.225012 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -8.207 flat angles P-C4'-P energy: -2.069 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: -19.793 (S_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: 51 Temperature: 1.000000 Total energy: -130.262864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.262864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.662864 (E_RNA) where: Base-Base interactions energy: -73.977 where: short stacking energy: -31.096 Base-Backbone interact. energy: -0.001 local terms energy: -34.685125 where: bonds (distance) C4'-P energy: -7.899 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -7.522 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -5.942 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -120.555360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.555360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.955360 (E_RNA) where: Base-Base interactions energy: -64.993 where: short stacking energy: -28.727 Base-Backbone interact. energy: -0.010 local terms energy: -33.951675 where: bonds (distance) C4'-P energy: -7.385 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -7.984 flat angles P-C4'-P energy: -3.281 tors. eta vs tors. theta energy: -6.246 Dist. restrs. and SS energy: -21.600 (S_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: 51 Temperature: 1.100000 Total energy: -118.629294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.629294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.029294 (E_RNA) where: Base-Base interactions energy: -64.992 where: short stacking energy: -30.342 Base-Backbone interact. energy: -0.000 local terms energy: -32.037432 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -7.207 flat angles P-C4'-P energy: -4.059 tors. eta vs tors. theta energy: -5.667 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -112.825806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.825806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.225806 (E_RNA) where: Base-Base interactions energy: -59.867 where: short stacking energy: -21.087 Base-Backbone interact. energy: -0.029 local terms energy: -31.329725 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -8.178 flat angles P-C4'-P energy: -4.293 tors. eta vs tors. theta energy: -2.174 Dist. restrs. and SS energy: -21.600 (S_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: 51 Temperature: 1.200000 Total energy: -115.458637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.458637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.858637 (E_RNA) where: Base-Base interactions energy: -63.155 where: short stacking energy: -28.934 Base-Backbone interact. energy: 0.160 local terms energy: -30.863451 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -7.301 flat angles P-C4'-P energy: -2.665 tors. eta vs tors. theta energy: -5.822 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -117.747129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.747129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.995045 (E_RNA) where: Base-Base interactions energy: -64.930 where: short stacking energy: -26.610 Base-Backbone interact. energy: -0.113 local terms energy: -32.952416 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -5.056 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: -19.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -117.451656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.451656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.301756 (E_RNA) where: Base-Base interactions energy: -64.805 where: short stacking energy: -29.586 Base-Backbone interact. energy: 0.103 local terms energy: -33.600094 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -7.248 flat angles C4'-P-C4' energy: -6.863 flat angles P-C4'-P energy: -4.057 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: -19.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -109.466588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.466588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.866588 (E_RNA) where: Base-Base interactions energy: -58.586 where: short stacking energy: -23.125 Base-Backbone interact. energy: -0.000 local terms energy: -29.280586 where: bonds (distance) C4'-P energy: -7.940 bonds (distance) P-C4' energy: -5.991 flat angles C4'-P-C4' energy: -7.097 flat angles P-C4'-P energy: -0.935 tors. eta vs tors. theta energy: -7.318 Dist. restrs. and SS energy: -21.600 (S_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: 52 Temperature: 0.900000 Total energy: -126.784968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.784968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.184968 (E_RNA) where: Base-Base interactions energy: -70.832 where: short stacking energy: -33.595 Base-Backbone interact. energy: -0.684 local terms energy: -33.668765 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -6.154 flat angles C4'-P-C4' energy: -8.040 flat angles P-C4'-P energy: -2.862 tors. eta vs tors. theta energy: -8.582 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -128.190387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.190387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.590387 (E_RNA) where: Base-Base interactions energy: -71.934 where: short stacking energy: -31.587 Base-Backbone interact. energy: -0.685 local terms energy: -33.971842 where: bonds (distance) C4'-P energy: -6.868 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.860 flat angles P-C4'-P energy: -3.279 tors. eta vs tors. theta energy: -7.068 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -124.812486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.812486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.212486 (E_RNA) where: Base-Base interactions energy: -71.346 where: short stacking energy: -31.280 Base-Backbone interact. energy: -0.000 local terms energy: -31.866717 where: bonds (distance) C4'-P energy: -7.149 bonds (distance) P-C4' energy: -6.196 flat angles C4'-P-C4' energy: -6.800 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -6.261 Dist. restrs. and SS energy: -21.600 (S_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: 52 Temperature: 1.050000 Total energy: -126.210564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.210564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.610564 (E_RNA) where: Base-Base interactions energy: -71.909 where: short stacking energy: -30.220 Base-Backbone interact. energy: -1.076 local terms energy: -31.625536 where: bonds (distance) C4'-P energy: -5.924 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -6.320 flat angles P-C4'-P energy: -5.666 tors. eta vs tors. theta energy: -6.121 Dist. restrs. and SS energy: -21.600 (S_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: 52 Temperature: 1.100000 Total energy: -121.499267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.499267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899267 (E_RNA) where: Base-Base interactions energy: -73.629 where: short stacking energy: -29.146 Base-Backbone interact. energy: -1.343 local terms energy: -24.926981 where: bonds (distance) C4'-P energy: -4.710 bonds (distance) P-C4' energy: -6.368 flat angles C4'-P-C4' energy: -5.073 flat angles P-C4'-P energy: -4.839 tors. eta vs tors. theta energy: -3.937 Dist. restrs. and SS energy: -21.600 (S_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: 52 Temperature: 1.150000 Total energy: -118.041936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.041936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.441936 (E_RNA) where: Base-Base interactions energy: -67.986 where: short stacking energy: -29.920 Base-Backbone interact. energy: 0.650 local terms energy: -29.105972 where: bonds (distance) C4'-P energy: -3.743 bonds (distance) P-C4' energy: -3.258 flat angles C4'-P-C4' energy: -8.223 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: -21.600 (S_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: 52 Temperature: 1.200000 Total energy: -117.428339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.428339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.828339 (E_RNA) where: Base-Base interactions energy: -63.498 where: short stacking energy: -25.128 Base-Backbone interact. energy: 0.051 local terms energy: -32.381683 where: bonds (distance) C4'-P energy: -6.719 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -5.284 flat angles P-C4'-P energy: -3.105 tors. eta vs tors. theta energy: -8.401 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -120.250625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.250625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.489128 (E_RNA) where: Base-Base interactions energy: -68.547 where: short stacking energy: -28.222 Base-Backbone interact. energy: -0.000 local terms energy: -31.942034 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.429 flat angles C4'-P-C4' energy: -8.318 flat angles P-C4'-P energy: -2.993 tors. eta vs tors. theta energy: -4.692 Dist. restrs. and SS energy: -19.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -114.800478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.800478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.200478 (E_RNA) where: Base-Base interactions energy: -59.507 where: short stacking energy: -23.437 Base-Backbone interact. energy: 0.906 local terms energy: -34.600367 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -6.421 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -6.923 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -119.514928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.514928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.914928 (E_RNA) where: Base-Base interactions energy: -65.097 where: short stacking energy: -29.034 Base-Backbone interact. energy: -0.000 local terms energy: -32.817582 where: bonds (distance) C4'-P energy: -4.562 bonds (distance) P-C4' energy: -8.371 flat angles C4'-P-C4' energy: -7.865 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: -6.197 Dist. restrs. and SS energy: -21.600 (S_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: 53 Temperature: 0.900000 Total energy: -127.169202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.169202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.387959 (E_RNA) where: Base-Base interactions energy: -71.935 where: short stacking energy: -25.122 Base-Backbone interact. energy: -0.621 local terms energy: -34.831524 where: bonds (distance) C4'-P energy: -8.192 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.291 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: -4.543 Dist. restrs. and SS energy: -19.781 (S_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: 0.950000 Total energy: -128.290918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.290918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.690918 (E_RNA) where: Base-Base interactions energy: -69.115 where: short stacking energy: -29.732 Base-Backbone interact. energy: -0.787 local terms energy: -36.789326 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.177 flat angles P-C4'-P energy: -4.530 tors. eta vs tors. theta energy: -6.848 Dist. restrs. and SS energy: -21.600 (S_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: 53 Temperature: 1.000000 Total energy: -127.118739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.118739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.518739 (E_RNA) where: Base-Base interactions energy: -68.895 where: short stacking energy: -30.954 Base-Backbone interact. energy: -0.000 local terms energy: -36.623821 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.103 flat angles P-C4'-P energy: -3.988 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -125.398538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.798538 (E_RNA) where: Base-Base interactions energy: -71.664 where: short stacking energy: -26.971 Base-Backbone interact. energy: -0.001 local terms energy: -32.132993 where: bonds (distance) C4'-P energy: -6.449 bonds (distance) P-C4' energy: -5.956 flat angles C4'-P-C4' energy: -6.015 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -7.452 Dist. restrs. and SS energy: -21.600 (S_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: 53 Temperature: 1.100000 Total energy: -123.596190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.596190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.804523 (E_RNA) where: Base-Base interactions energy: -70.487 where: short stacking energy: -34.686 Base-Backbone interact. energy: -0.378 local terms energy: -32.938831 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -6.720 flat angles C4'-P-C4' energy: -7.979 flat angles P-C4'-P energy: -4.034 tors. eta vs tors. theta energy: -6.626 Dist. restrs. and SS energy: -19.792 (S_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: 53 Temperature: 1.150000 Total energy: -125.541845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.541845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.941845 (E_RNA) where: Base-Base interactions energy: -68.121 where: short stacking energy: -29.952 Base-Backbone interact. energy: -0.000 local terms energy: -35.820208 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -8.417 flat angles P-C4'-P energy: -1.572 tors. eta vs tors. theta energy: -9.174 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -115.514150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.514150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.928625 (E_RNA) where: Base-Base interactions energy: -63.868 where: short stacking energy: -33.950 Base-Backbone interact. energy: -0.000 local terms energy: -34.060132 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -7.411 flat angles C4'-P-C4' energy: -4.626 flat angles P-C4'-P energy: -4.110 tors. eta vs tors. theta energy: -9.766 Dist. restrs. and SS energy: -17.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -117.997487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.997487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.397487 (E_RNA) where: Base-Base interactions energy: -63.755 where: short stacking energy: -30.682 Base-Backbone interact. energy: 0.029 local terms energy: -32.671305 where: bonds (distance) C4'-P energy: -5.315 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.412 flat angles P-C4'-P energy: -2.135 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -110.828966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.828966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.228966 (E_RNA) where: Base-Base interactions energy: -65.347 where: short stacking energy: -28.845 Base-Backbone interact. energy: -0.001 local terms energy: -23.881263 where: bonds (distance) C4'-P energy: -5.688 bonds (distance) P-C4' energy: -5.569 flat angles C4'-P-C4' energy: -3.706 flat angles P-C4'-P energy: -0.373 tors. eta vs tors. theta energy: -8.545 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -110.922264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.922264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.322264 (E_RNA) where: Base-Base interactions energy: -69.059 where: short stacking energy: -32.289 Base-Backbone interact. energy: -0.000 local terms energy: -20.262421 where: bonds (distance) C4'-P energy: 2.202 bonds (distance) P-C4' energy: -7.600 flat angles C4'-P-C4' energy: -6.590 flat angles P-C4'-P energy: -1.420 tors. eta vs tors. theta energy: -6.855 Dist. restrs. and SS energy: -21.600 (S_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: 54 Temperature: 0.900000 Total energy: -130.944302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.944302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.344302 (E_RNA) where: Base-Base interactions energy: -79.126 where: short stacking energy: -26.623 Base-Backbone interact. energy: -1.047 local terms energy: -29.172130 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -6.254 flat angles P-C4'-P energy: -1.635 tors. eta vs tors. theta energy: -5.606 Dist. restrs. and SS energy: -21.600 (S_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: 0.950000 Total energy: -126.781039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.781039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.181039 (E_RNA) where: Base-Base interactions energy: -71.736 where: short stacking energy: -29.391 Base-Backbone interact. energy: -0.671 local terms energy: -32.773810 where: bonds (distance) C4'-P energy: -6.826 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.154 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -5.282 Dist. restrs. and SS energy: -21.600 (S_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: 1.000000 Total energy: -129.766792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.766792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.166792 (E_RNA) where: Base-Base interactions energy: -68.817 where: short stacking energy: -33.890 Base-Backbone interact. energy: 0.136 local terms energy: -39.485455 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.806 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -6.770 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -125.691860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.691860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.091860 (E_RNA) where: Base-Base interactions energy: -66.020 where: short stacking energy: -28.438 Base-Backbone interact. energy: -0.000 local terms energy: -38.071711 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -9.265 flat angles P-C4'-P energy: -3.835 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -123.436406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.436406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.836406 (E_RNA) where: Base-Base interactions energy: -79.239 where: short stacking energy: -25.539 Base-Backbone interact. energy: -0.007 local terms energy: -22.590553 where: bonds (distance) C4'-P energy: -7.544 bonds (distance) P-C4' energy: -4.392 flat angles C4'-P-C4' energy: -4.896 flat angles P-C4'-P energy: -2.024 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: -21.600 (S_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: 54 Temperature: 1.150000 Total energy: -121.641428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.641428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.041428 (E_RNA) where: Base-Base interactions energy: -68.631 where: short stacking energy: -33.585 Base-Backbone interact. energy: -0.000 local terms energy: -31.410800 where: bonds (distance) C4'-P energy: -7.667 bonds (distance) P-C4' energy: -6.803 flat angles C4'-P-C4' energy: -5.830 flat angles P-C4'-P energy: -2.778 tors. eta vs tors. theta energy: -8.332 Dist. restrs. and SS energy: -21.600 (S_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: 54 Temperature: 1.200000 Total energy: -122.292925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.292925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.692925 (E_RNA) where: Base-Base interactions energy: -63.531 where: short stacking energy: -27.461 Base-Backbone interact. energy: -1.181 local terms energy: -35.981068 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -7.387 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -121.139912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.139912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.371719 (E_RNA) where: Base-Base interactions energy: -68.396 where: short stacking energy: -25.123 Base-Backbone interact. energy: -0.710 local terms energy: -32.265795 where: bonds (distance) C4'-P energy: -6.404 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -7.602 flat angles P-C4'-P energy: -3.608 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: -19.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -113.263466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.263466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.663466 (E_RNA) where: Base-Base interactions energy: -64.583 where: short stacking energy: -28.467 Base-Backbone interact. energy: -0.006 local terms energy: -27.074269 where: bonds (distance) C4'-P energy: -3.062 bonds (distance) P-C4' energy: -8.389 flat angles C4'-P-C4' energy: -7.421 flat angles P-C4'-P energy: -1.308 tors. eta vs tors. theta energy: -6.893 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -119.287381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.287381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.687381 (E_RNA) where: Base-Base interactions energy: -71.423 where: short stacking energy: -28.708 Base-Backbone interact. energy: -0.493 local terms energy: -25.771372 where: bonds (distance) C4'-P energy: -1.879 bonds (distance) P-C4' energy: -5.555 flat angles C4'-P-C4' energy: -6.321 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: -21.600 (S_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: 55 Temperature: 0.900000 Total energy: -130.674708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.674708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.892866 (E_RNA) where: Base-Base interactions energy: -75.052 where: short stacking energy: -30.362 Base-Backbone interact. energy: -1.641 local terms energy: -34.199894 where: bonds (distance) C4'-P energy: -6.620 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -7.212 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -6.804 Dist. restrs. and SS energy: -19.782 (S_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: 0.950000 Total energy: -127.668812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.668812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.068812 (E_RNA) where: Base-Base interactions energy: -65.506 where: short stacking energy: -30.583 Base-Backbone interact. energy: -0.372 local terms energy: -40.191406 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -8.677 flat angles P-C4'-P energy: -6.031 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: -21.600 (S_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: 1.000000 Total energy: -124.038395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.038395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.438395 (E_RNA) where: Base-Base interactions energy: -67.896 where: short stacking energy: -29.456 Base-Backbone interact. energy: -0.000 local terms energy: -34.542400 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -7.796 flat angles P-C4'-P energy: -5.373 tors. eta vs tors. theta energy: -4.387 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -121.513020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.513020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.913020 (E_RNA) where: Base-Base interactions energy: -63.821 where: short stacking energy: -28.895 Base-Backbone interact. energy: -0.005 local terms energy: -36.087005 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -7.317 flat angles P-C4'-P energy: -4.282 tors. eta vs tors. theta energy: -6.588 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -120.230312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.230312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.630312 (E_RNA) where: Base-Base interactions energy: -65.056 where: short stacking energy: -30.795 Base-Backbone interact. energy: -0.000 local terms energy: -33.574422 where: bonds (distance) C4'-P energy: -5.349 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -8.344 flat angles P-C4'-P energy: -2.925 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: -21.600 (S_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: 55 Temperature: 1.150000 Total energy: -118.942996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.942996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.342996 (E_RNA) where: Base-Base interactions energy: -66.085 where: short stacking energy: -27.368 Base-Backbone interact. energy: -0.875 local terms energy: -30.383459 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -6.235 flat angles P-C4'-P energy: -1.882 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: -21.600 (S_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: 55 Temperature: 1.200000 Total energy: -119.219183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.219183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.619183 (E_RNA) where: Base-Base interactions energy: -64.559 where: short stacking energy: -32.269 Base-Backbone interact. energy: -0.000 local terms energy: -33.060561 where: bonds (distance) C4'-P energy: -6.243 bonds (distance) P-C4' energy: -5.643 flat angles C4'-P-C4' energy: -8.503 flat angles P-C4'-P energy: -3.193 tors. eta vs tors. theta energy: -9.479 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -119.361688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.361688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.566593 (E_RNA) where: Base-Base interactions energy: -69.071 where: short stacking energy: -31.451 Base-Backbone interact. energy: -0.001 local terms energy: -30.494648 where: bonds (distance) C4'-P energy: -5.766 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -6.008 flat angles P-C4'-P energy: -4.778 tors. eta vs tors. theta energy: -5.666 Dist. restrs. and SS energy: -19.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -120.287131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.287131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.687131 (E_RNA) where: Base-Base interactions energy: -65.784 where: short stacking energy: -27.385 Base-Backbone interact. energy: -0.006 local terms energy: -32.896505 where: bonds (distance) C4'-P energy: -6.283 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.912 flat angles P-C4'-P energy: -3.070 tors. eta vs tors. theta energy: -6.966 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -112.060546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.060546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.460546 (E_RNA) where: Base-Base interactions energy: -63.932 where: short stacking energy: -19.572 Base-Backbone interact. energy: -1.055 local terms energy: -25.472697 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -4.983 flat angles C4'-P-C4' energy: -5.217 flat angles P-C4'-P energy: -4.536 tors. eta vs tors. theta energy: -3.728 Dist. restrs. and SS energy: -21.600 (S_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: 56 Temperature: 0.900000 Total energy: -125.081959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.081959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.481959 (E_RNA) where: Base-Base interactions energy: -70.617 where: short stacking energy: -32.861 Base-Backbone interact. energy: -1.184 local terms energy: -31.681195 where: bonds (distance) C4'-P energy: -6.839 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -7.589 flat angles P-C4'-P energy: -3.112 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: -21.600 (S_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: 56 Temperature: 0.950000 Total energy: -128.019181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.019181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.419181 (E_RNA) where: Base-Base interactions energy: -69.779 where: short stacking energy: -28.417 Base-Backbone interact. energy: -0.001 local terms energy: -36.639607 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -7.754 flat angles P-C4'-P energy: -4.485 tors. eta vs tors. theta energy: -7.219 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -121.556982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.556982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.956982 (E_RNA) where: Base-Base interactions energy: -69.489 where: short stacking energy: -26.726 Base-Backbone interact. energy: -0.000 local terms energy: -30.467633 where: bonds (distance) C4'-P energy: -5.853 bonds (distance) P-C4' energy: -5.767 flat angles C4'-P-C4' energy: -8.617 flat angles P-C4'-P energy: -6.103 tors. eta vs tors. theta energy: -4.127 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -123.163973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.163973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.563973 (E_RNA) where: Base-Base interactions energy: -64.810 where: short stacking energy: -31.284 Base-Backbone interact. energy: -0.000 local terms energy: -36.753281 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -8.986 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: -8.077 Dist. restrs. and SS energy: -21.600 (S_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: 56 Temperature: 1.100000 Total energy: -116.553081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.553081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.953081 (E_RNA) where: Base-Base interactions energy: -67.767 where: short stacking energy: -24.322 Base-Backbone interact. energy: -0.010 local terms energy: -27.176591 where: bonds (distance) C4'-P energy: -5.141 bonds (distance) P-C4' energy: -4.554 flat angles C4'-P-C4' energy: -8.479 flat angles P-C4'-P energy: -4.722 tors. eta vs tors. theta energy: -4.281 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -122.369367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.369367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.769367 (E_RNA) where: Base-Base interactions energy: -67.444 where: short stacking energy: -31.924 Base-Backbone interact. energy: -0.000 local terms energy: -33.325379 where: bonds (distance) C4'-P energy: -6.842 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -8.251 flat angles P-C4'-P energy: -1.600 tors. eta vs tors. theta energy: -9.277 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -120.520466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.520466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.730222 (E_RNA) where: Base-Base interactions energy: -67.234 where: short stacking energy: -31.272 Base-Backbone interact. energy: -0.000 local terms energy: -33.496588 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -7.175 flat angles P-C4'-P energy: -1.352 tors. eta vs tors. theta energy: -9.456 Dist. restrs. and SS energy: -19.790 (S_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: 56 Temperature: 1.250000 Total energy: -118.476541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.476541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.685239 (E_RNA) where: Base-Base interactions energy: -66.496 where: short stacking energy: -32.268 Base-Backbone interact. energy: -0.006 local terms energy: -32.183000 where: bonds (distance) C4'-P energy: -3.486 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -7.221 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: -7.259 Dist. restrs. and SS energy: -19.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -115.384638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.384638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.784638 (E_RNA) where: Base-Base interactions energy: -63.109 where: short stacking energy: -28.888 Base-Backbone interact. energy: -0.000 local terms energy: -30.675708 where: bonds (distance) C4'-P energy: -7.144 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -5.484 flat angles P-C4'-P energy: -2.761 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -113.978159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.978159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.378159 (E_RNA) where: Base-Base interactions energy: -62.143 where: short stacking energy: -24.028 Base-Backbone interact. energy: -0.005 local terms energy: -30.230541 where: bonds (distance) C4'-P energy: -6.338 bonds (distance) P-C4' energy: -5.631 flat angles C4'-P-C4' energy: -8.088 flat angles P-C4'-P energy: -3.190 tors. eta vs tors. theta energy: -6.983 Dist. restrs. and SS energy: -21.600 (S_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: 57 Temperature: 0.900000 Total energy: -126.854629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.854629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.254629 (E_RNA) where: Base-Base interactions energy: -69.252 where: short stacking energy: -31.317 Base-Backbone interact. energy: -0.129 local terms energy: -35.873726 where: bonds (distance) C4'-P energy: -6.247 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -7.285 flat angles P-C4'-P energy: -5.603 tors. eta vs tors. theta energy: -8.071 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -128.205122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.205122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.605122 (E_RNA) where: Base-Base interactions energy: -70.747 where: short stacking energy: -32.664 Base-Backbone interact. energy: -0.001 local terms energy: -35.856554 where: bonds (distance) C4'-P energy: -7.700 bonds (distance) P-C4' energy: -4.987 flat angles C4'-P-C4' energy: -8.295 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -127.967654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.967654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.367654 (E_RNA) where: Base-Base interactions energy: -69.999 where: short stacking energy: -29.515 Base-Backbone interact. energy: -0.003 local terms energy: -36.365786 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -8.328 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -6.172 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -118.613048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.613048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.013048 (E_RNA) where: Base-Base interactions energy: -64.776 where: short stacking energy: -31.341 Base-Backbone interact. energy: -0.000 local terms energy: -32.236974 where: bonds (distance) C4'-P energy: -6.421 bonds (distance) P-C4' energy: -6.315 flat angles C4'-P-C4' energy: -5.873 flat angles P-C4'-P energy: -5.536 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -122.277870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.277870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.627244 (E_RNA) where: Base-Base interactions energy: -70.545 where: short stacking energy: -33.258 Base-Backbone interact. energy: -0.001 local terms energy: -32.081445 where: bonds (distance) C4'-P energy: -6.243 bonds (distance) P-C4' energy: -5.023 flat angles C4'-P-C4' energy: -7.722 flat angles P-C4'-P energy: -3.421 tors. eta vs tors. theta energy: -9.672 Dist. restrs. and SS energy: -19.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -121.698583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.698583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.098583 (E_RNA) where: Base-Base interactions energy: -71.255 where: short stacking energy: -27.143 Base-Backbone interact. energy: -0.012 local terms energy: -28.831446 where: bonds (distance) C4'-P energy: -5.339 bonds (distance) P-C4' energy: -5.251 flat angles C4'-P-C4' energy: -7.370 flat angles P-C4'-P energy: -3.422 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -117.911263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.911263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.311263 (E_RNA) where: Base-Base interactions energy: -63.264 where: short stacking energy: -28.366 Base-Backbone interact. energy: -0.610 local terms energy: -32.437111 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -4.086 flat angles C4'-P-C4' energy: -7.371 flat angles P-C4'-P energy: -4.405 tors. eta vs tors. theta energy: -8.391 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -125.304472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.304472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.704472 (E_RNA) where: Base-Base interactions energy: -70.935 where: short stacking energy: -32.862 Base-Backbone interact. energy: 2.600 local terms energy: -35.369320 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.345 flat angles C4'-P-C4' energy: -8.533 flat angles P-C4'-P energy: -4.503 tors. eta vs tors. theta energy: -5.770 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -116.019188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.019188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.255242 (E_RNA) where: Base-Base interactions energy: -65.255 where: short stacking energy: -25.816 Base-Backbone interact. energy: -0.000 local terms energy: -31.000371 where: bonds (distance) C4'-P energy: -7.298 bonds (distance) P-C4' energy: -5.410 flat angles C4'-P-C4' energy: -6.253 flat angles P-C4'-P energy: -4.284 tors. eta vs tors. theta energy: -7.755 Dist. restrs. and SS energy: -19.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -108.853015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.853015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.963903 (E_RNA) where: Base-Base interactions energy: -67.804 where: short stacking energy: -31.327 Base-Backbone interact. energy: -0.006 local terms energy: -27.153988 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -6.848 flat angles C4'-P-C4' energy: -6.427 flat angles P-C4'-P energy: -1.577 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: -13.889 (S_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: 58 Temperature: 0.900000 Total energy: -127.514641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.514641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.914641 (E_RNA) where: Base-Base interactions energy: -71.628 where: short stacking energy: -30.352 Base-Backbone interact. energy: -0.004 local terms energy: -34.283250 where: bonds (distance) C4'-P energy: -5.596 bonds (distance) P-C4' energy: -8.047 flat angles C4'-P-C4' energy: -6.305 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -127.217630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.217630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.617630 (E_RNA) where: Base-Base interactions energy: -72.205 where: short stacking energy: -30.925 Base-Backbone interact. energy: -0.399 local terms energy: -33.013200 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -8.256 flat angles C4'-P-C4' energy: -6.654 flat angles P-C4'-P energy: -3.200 tors. eta vs tors. theta energy: -7.129 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -127.367077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.367077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.767077 (E_RNA) where: Base-Base interactions energy: -71.058 where: short stacking energy: -28.283 Base-Backbone interact. energy: -0.614 local terms energy: -34.095253 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -5.314 flat angles C4'-P-C4' energy: -8.610 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -6.219 Dist. restrs. and SS energy: -21.600 (S_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: 58 Temperature: 1.050000 Total energy: -125.438714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.438714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.838714 (E_RNA) where: Base-Base interactions energy: -70.016 where: short stacking energy: -35.000 Base-Backbone interact. energy: -0.041 local terms energy: -33.781645 where: bonds (distance) C4'-P energy: -6.496 bonds (distance) P-C4' energy: -5.913 flat angles C4'-P-C4' energy: -8.188 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -124.870121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.870121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.270121 (E_RNA) where: Base-Base interactions energy: -70.165 where: short stacking energy: -32.533 Base-Backbone interact. energy: -0.213 local terms energy: -32.892131 where: bonds (distance) C4'-P energy: -5.986 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -8.812 flat angles P-C4'-P energy: -4.637 tors. eta vs tors. theta energy: -6.625 Dist. restrs. and SS energy: -21.600 (S_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: 58 Temperature: 1.150000 Total energy: -120.737820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.737820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.137820 (E_RNA) where: Base-Base interactions energy: -63.217 where: short stacking energy: -27.135 Base-Backbone interact. energy: 0.571 local terms energy: -36.491901 where: bonds (distance) C4'-P energy: -7.501 bonds (distance) P-C4' energy: -7.879 flat angles C4'-P-C4' energy: -8.166 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -5.384 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -118.381961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.381961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.781961 (E_RNA) where: Base-Base interactions energy: -62.646 where: short stacking energy: -28.385 Base-Backbone interact. energy: -0.010 local terms energy: -34.126407 where: bonds (distance) C4'-P energy: -6.417 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -8.326 flat angles P-C4'-P energy: -2.435 tors. eta vs tors. theta energy: -7.882 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -117.429074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.429074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.670266 (E_RNA) where: Base-Base interactions energy: -61.947 where: short stacking energy: -30.856 Base-Backbone interact. energy: -0.002 local terms energy: -35.721083 where: bonds (distance) C4'-P energy: -6.549 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -7.557 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -5.958 Dist. restrs. and SS energy: -19.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -121.433143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.433143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.832763 (E_RNA) where: Base-Base interactions energy: -67.009 where: short stacking energy: -34.239 Base-Backbone interact. energy: -0.000 local terms energy: -36.823010 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.671 flat angles P-C4'-P energy: -3.002 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: -17.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -109.619755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.619755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.019755 (E_RNA) where: Base-Base interactions energy: -65.563 where: short stacking energy: -25.413 Base-Backbone interact. energy: 1.200 local terms energy: -23.656883 where: bonds (distance) C4'-P energy: -6.590 bonds (distance) P-C4' energy: -4.514 flat angles C4'-P-C4' energy: -3.200 flat angles P-C4'-P energy: -4.375 tors. eta vs tors. theta energy: -4.978 Dist. restrs. and SS energy: -21.600 (S_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: 59 Temperature: 0.900000 Total energy: -129.960914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.960914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.360914 (E_RNA) where: Base-Base interactions energy: -73.916 where: short stacking energy: -32.864 Base-Backbone interact. energy: -0.981 local terms energy: -33.463701 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -5.815 flat angles C4'-P-C4' energy: -7.668 flat angles P-C4'-P energy: -5.735 tors. eta vs tors. theta energy: -5.875 Dist. restrs. and SS energy: -21.600 (S_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: 59 Temperature: 0.950000 Total energy: -125.667576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.667576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.067576 (E_RNA) where: Base-Base interactions energy: -66.853 where: short stacking energy: -33.611 Base-Backbone interact. energy: -0.550 local terms energy: -36.664242 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -6.970 flat angles C4'-P-C4' energy: -8.300 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -7.964 Dist. restrs. and SS energy: -21.600 (S_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: 1.000000 Total energy: -126.618817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.618817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.018817 (E_RNA) where: Base-Base interactions energy: -70.051 where: short stacking energy: -30.483 Base-Backbone interact. energy: 0.119 local terms energy: -35.086499 where: bonds (distance) C4'-P energy: -8.606 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -7.673 flat angles P-C4'-P energy: -2.563 tors. eta vs tors. theta energy: -7.393 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -124.083075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.083075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.483075 (E_RNA) where: Base-Base interactions energy: -72.287 where: short stacking energy: -28.557 Base-Backbone interact. energy: -0.873 local terms energy: -29.323950 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -6.577 flat angles P-C4'-P energy: -2.605 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -124.712293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.712293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.112293 (E_RNA) where: Base-Base interactions energy: -76.604 where: short stacking energy: -22.889 Base-Backbone interact. energy: -0.269 local terms energy: -26.239637 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -7.076 flat angles C4'-P-C4' energy: -5.819 flat angles P-C4'-P energy: -1.898 tors. eta vs tors. theta energy: -3.532 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -119.793639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.793639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.241386 (E_RNA) where: Base-Base interactions energy: -76.936 where: short stacking energy: -22.087 Base-Backbone interact. energy: -0.159 local terms energy: -25.145568 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -6.594 flat angles C4'-P-C4' energy: -2.502 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: -17.552 (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: 59 Temperature: 1.200000 Total energy: -122.079438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.079438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.281528 (E_RNA) where: Base-Base interactions energy: -67.475 where: short stacking energy: -32.555 Base-Backbone interact. energy: -0.000 local terms energy: -34.806280 where: bonds (distance) C4'-P energy: -4.657 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.641 flat angles P-C4'-P energy: -5.106 tors. eta vs tors. theta energy: -8.079 Dist. restrs. and SS energy: -19.798 (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: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -113.140926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.140926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.540926 (E_RNA) where: Base-Base interactions energy: -64.985 where: short stacking energy: -28.950 Base-Backbone interact. energy: -0.000 local terms energy: -26.555849 where: bonds (distance) C4'-P energy: -5.349 bonds (distance) P-C4' energy: -6.263 flat angles C4'-P-C4' energy: -7.950 flat angles P-C4'-P energy: -1.942 tors. eta vs tors. theta energy: -5.053 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -113.632575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.632575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.032575 (E_RNA) where: Base-Base interactions energy: -61.626 where: short stacking energy: -22.514 Base-Backbone interact. energy: -0.042 local terms energy: -30.364223 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -5.762 flat angles C4'-P-C4' energy: -7.851 flat angles P-C4'-P energy: -5.210 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -116.079235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.079235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.479235 (E_RNA) where: Base-Base interactions energy: -62.845 where: short stacking energy: -27.422 Base-Backbone interact. energy: -0.000 local terms energy: -31.634293 where: bonds (distance) C4'-P energy: -3.523 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -7.725 flat angles P-C4'-P energy: -5.462 tors. eta vs tors. theta energy: -7.852 Dist. restrs. and SS energy: -21.600 (S_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: 60 Temperature: 0.900000 Total energy: -129.601558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.601558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.001558 (E_RNA) where: Base-Base interactions energy: -71.419 where: short stacking energy: -33.236 Base-Backbone interact. energy: -0.907 local terms energy: -35.675365 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -7.746 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -8.287 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -124.529151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.529151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.929151 (E_RNA) where: Base-Base interactions energy: -66.810 where: short stacking energy: -27.441 Base-Backbone interact. energy: -0.912 local terms energy: -35.207578 where: bonds (distance) C4'-P energy: -7.679 bonds (distance) P-C4' energy: -7.601 flat angles C4'-P-C4' energy: -8.997 flat angles P-C4'-P energy: -4.849 tors. eta vs tors. theta energy: -6.082 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -124.108984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.108984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.508984 (E_RNA) where: Base-Base interactions energy: -70.973 where: short stacking energy: -28.096 Base-Backbone interact. energy: -0.468 local terms energy: -31.068186 where: bonds (distance) C4'-P energy: -4.458 bonds (distance) P-C4' energy: -6.678 flat angles C4'-P-C4' energy: -8.764 flat angles P-C4'-P energy: -4.765 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -121.562001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.562001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.962001 (E_RNA) where: Base-Base interactions energy: -69.703 where: short stacking energy: -28.790 Base-Backbone interact. energy: -0.001 local terms energy: -30.258371 where: bonds (distance) C4'-P energy: -5.207 bonds (distance) P-C4' energy: -7.506 flat angles C4'-P-C4' energy: -6.677 flat angles P-C4'-P energy: -3.176 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -122.952284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.952284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.352284 (E_RNA) where: Base-Base interactions energy: -71.036 where: short stacking energy: -22.289 Base-Backbone interact. energy: -0.060 local terms energy: -30.256610 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -8.280 flat angles C4'-P-C4' energy: -5.888 flat angles P-C4'-P energy: -4.830 tors. eta vs tors. theta energy: -4.176 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -117.126524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.126524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.526524 (E_RNA) where: Base-Base interactions energy: -62.229 where: short stacking energy: -27.761 Base-Backbone interact. energy: -0.024 local terms energy: -33.273486 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -9.032 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -2.604 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -121.756665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.756665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.043194 (E_RNA) where: Base-Base interactions energy: -64.199 where: short stacking energy: -33.584 Base-Backbone interact. energy: 0.208 local terms energy: -38.052311 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.791 flat angles P-C4'-P energy: -4.321 tors. eta vs tors. theta energy: -7.278 Dist. restrs. and SS energy: -19.713 (S_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: 60 Temperature: 1.250000 Total energy: -120.303648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.303648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.703648 (E_RNA) where: Base-Base interactions energy: -62.821 where: short stacking energy: -26.690 Base-Backbone interact. energy: -0.005 local terms energy: -35.877858 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -7.015 flat angles C4'-P-C4' energy: -7.355 flat angles P-C4'-P energy: -5.655 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -118.883565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.883565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.135024 (E_RNA) where: Base-Base interactions energy: -63.878 where: short stacking energy: -31.267 Base-Backbone interact. energy: -0.000 local terms energy: -35.256677 where: bonds (distance) C4'-P energy: -7.407 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -7.939 flat angles P-C4'-P energy: -3.206 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: -19.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -116.988636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.988636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.388636 (E_RNA) where: Base-Base interactions energy: -69.079 where: short stacking energy: -29.881 Base-Backbone interact. energy: 0.012 local terms energy: -26.321357 where: bonds (distance) C4'-P energy: -5.787 bonds (distance) P-C4' energy: -4.439 flat angles C4'-P-C4' energy: -6.307 flat angles P-C4'-P energy: -4.968 tors. eta vs tors. theta energy: -4.821 Dist. restrs. and SS energy: -21.600 (S_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: 61 Temperature: 0.900000 Total energy: -127.199479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.199479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.599479 (E_RNA) where: Base-Base interactions energy: -67.123 where: short stacking energy: -30.486 Base-Backbone interact. energy: -0.002 local terms energy: -38.474904 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -6.385 flat angles C4'-P-C4' energy: -8.008 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -9.152 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -126.434737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.434737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.834737 (E_RNA) where: Base-Base interactions energy: -74.067 where: short stacking energy: -30.852 Base-Backbone interact. energy: -0.494 local terms energy: -30.273677 where: bonds (distance) C4'-P energy: -4.532 bonds (distance) P-C4' energy: -6.867 flat angles C4'-P-C4' energy: -5.070 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: -7.478 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -123.938857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.938857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.186768 (E_RNA) where: Base-Base interactions energy: -69.059 where: short stacking energy: -27.042 Base-Backbone interact. energy: -0.000 local terms energy: -35.126895 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -7.859 flat angles P-C4'-P energy: -4.532 tors. eta vs tors. theta energy: -6.989 Dist. restrs. and SS energy: -19.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -124.383091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.383091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.783091 (E_RNA) where: Base-Base interactions energy: -70.847 where: short stacking energy: -29.210 Base-Backbone interact. energy: -0.000 local terms energy: -31.935915 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -5.468 flat angles P-C4'-P energy: -3.977 tors. eta vs tors. theta energy: -5.301 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -121.454411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.454411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.854411 (E_RNA) where: Base-Base interactions energy: -70.499 where: short stacking energy: -30.321 Base-Backbone interact. energy: -0.001 local terms energy: -29.354591 where: bonds (distance) C4'-P energy: -6.823 bonds (distance) P-C4' energy: -6.413 flat angles C4'-P-C4' energy: -7.317 flat angles P-C4'-P energy: -4.570 tors. eta vs tors. theta energy: -4.231 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -120.135037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.135037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.535037 (E_RNA) where: Base-Base interactions energy: -68.057 where: short stacking energy: -28.279 Base-Backbone interact. energy: -1.054 local terms energy: -29.424104 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -5.703 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -3.822 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -124.384709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.384709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.784709 (E_RNA) where: Base-Base interactions energy: -67.369 where: short stacking energy: -31.407 Base-Backbone interact. energy: -1.017 local terms energy: -34.399038 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -7.672 flat angles P-C4'-P energy: -4.515 tors. eta vs tors. theta energy: -6.937 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -110.446175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.446175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.681765 (E_RNA) where: Base-Base interactions energy: -59.000 where: short stacking energy: -23.822 Base-Backbone interact. energy: -0.003 local terms energy: -31.679646 where: bonds (distance) C4'-P energy: -6.674 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -7.273 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -4.144 Dist. restrs. and SS energy: -19.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -116.044679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.044679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.444679 (E_RNA) where: Base-Base interactions energy: -68.384 where: short stacking energy: -25.929 Base-Backbone interact. energy: -0.280 local terms energy: -25.780087 where: bonds (distance) C4'-P energy: -6.333 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -1.706 flat angles P-C4'-P energy: -4.285 tors. eta vs tors. theta energy: -6.619 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -107.787832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.787832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.187832 (E_RNA) where: Base-Base interactions energy: -57.921 where: short stacking energy: -25.094 Base-Backbone interact. energy: -0.006 local terms energy: -28.261394 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -2.316 flat angles C4'-P-C4' energy: -7.802 flat angles P-C4'-P energy: -3.466 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -131.022600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.022600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.422600 (E_RNA) where: Base-Base interactions energy: -74.512 where: short stacking energy: -30.322 Base-Backbone interact. energy: -0.002 local terms energy: -34.908229 where: bonds (distance) C4'-P energy: -6.735 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -8.103 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -4.927 Dist. restrs. and SS energy: -21.600 (S_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: 0.950000 Total energy: -130.660914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.660914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.060914 (E_RNA) where: Base-Base interactions energy: -71.407 where: short stacking energy: -33.541 Base-Backbone interact. energy: -1.017 local terms energy: -36.637157 where: bonds (distance) C4'-P energy: -6.635 bonds (distance) P-C4' energy: -8.393 flat angles C4'-P-C4' energy: -7.531 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: -21.600 (S_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: 62 Temperature: 1.000000 Total energy: -125.237526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.237526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.637526 (E_RNA) where: Base-Base interactions energy: -70.286 where: short stacking energy: -31.244 Base-Backbone interact. energy: -0.001 local terms energy: -33.350555 where: bonds (distance) C4'-P energy: -5.466 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -7.363 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -124.929518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.929518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.329518 (E_RNA) where: Base-Base interactions energy: -67.316 where: short stacking energy: -31.887 Base-Backbone interact. energy: -0.000 local terms energy: -36.013663 where: bonds (distance) C4'-P energy: -5.328 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -8.168 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: -21.600 (S_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: 62 Temperature: 1.100000 Total energy: -119.911761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.911761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.311761 (E_RNA) where: Base-Base interactions energy: -68.174 where: short stacking energy: -28.311 Base-Backbone interact. energy: -0.100 local terms energy: -30.037212 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -5.818 flat angles C4'-P-C4' energy: -7.329 flat angles P-C4'-P energy: -2.608 tors. eta vs tors. theta energy: -5.879 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -118.031935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.031935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.399308 (E_RNA) where: Base-Base interactions energy: -61.623 where: short stacking energy: -32.209 Base-Backbone interact. energy: -0.379 local terms energy: -36.397334 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -7.677 flat angles C4'-P-C4' energy: -9.149 flat angles P-C4'-P energy: -4.250 tors. eta vs tors. theta energy: -8.516 Dist. restrs. and SS energy: -19.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -121.294410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.294410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.491397 (E_RNA) where: Base-Base interactions energy: -68.760 where: short stacking energy: -22.097 Base-Backbone interact. energy: -0.007 local terms energy: -34.724398 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -9.154 flat angles P-C4'-P energy: -3.030 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: -17.803 (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: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -119.204462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.204462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.604462 (E_RNA) where: Base-Base interactions energy: -65.436 where: short stacking energy: -24.140 Base-Backbone interact. energy: -0.003 local terms energy: -32.165608 where: bonds (distance) C4'-P energy: -5.121 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -7.950 flat angles P-C4'-P energy: -3.680 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -117.789684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.789684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.189684 (E_RNA) where: Base-Base interactions energy: -67.401 where: short stacking energy: -24.825 Base-Backbone interact. energy: -0.004 local terms energy: -28.785299 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -5.871 flat angles C4'-P-C4' energy: -5.615 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -4.569 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -111.035267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.035267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.323231 (E_RNA) where: Base-Base interactions energy: -62.513 where: short stacking energy: -24.772 Base-Backbone interact. energy: -0.179 local terms energy: -32.631323 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -6.491 flat angles P-C4'-P energy: -4.287 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: -15.712 (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: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -127.764540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.764540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.164540 (E_RNA) where: Base-Base interactions energy: -73.001 where: short stacking energy: -27.179 Base-Backbone interact. energy: -1.053 local terms energy: -32.110726 where: bonds (distance) C4'-P energy: -7.319 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.399 flat angles P-C4'-P energy: -2.218 tors. eta vs tors. theta energy: -6.538 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -126.590666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.590666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.990666 (E_RNA) where: Base-Base interactions energy: -69.563 where: short stacking energy: -32.578 Base-Backbone interact. energy: -0.001 local terms energy: -35.426462 where: bonds (distance) C4'-P energy: -6.193 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -6.418 flat angles P-C4'-P energy: -5.886 tors. eta vs tors. theta energy: -7.613 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -125.238996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.238996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.638996 (E_RNA) where: Base-Base interactions energy: -70.455 where: short stacking energy: -31.333 Base-Backbone interact. energy: -0.000 local terms energy: -33.183724 where: bonds (distance) C4'-P energy: -5.262 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -8.711 flat angles P-C4'-P energy: -1.520 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -125.892102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.892102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.118612 (E_RNA) where: Base-Base interactions energy: -69.894 where: short stacking energy: -33.349 Base-Backbone interact. energy: -0.394 local terms energy: -35.831286 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -8.629 flat angles P-C4'-P energy: -3.015 tors. eta vs tors. theta energy: -7.466 Dist. restrs. and SS energy: -19.773 (S_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: 63 Temperature: 1.100000 Total energy: -120.664426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.664426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.867426 (E_RNA) where: Base-Base interactions energy: -70.747 where: short stacking energy: -31.729 Base-Backbone interact. energy: -0.002 local terms energy: -30.119220 where: bonds (distance) C4'-P energy: -7.195 bonds (distance) P-C4' energy: -6.837 flat angles C4'-P-C4' energy: -5.531 flat angles P-C4'-P energy: -4.136 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: -19.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -119.475528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.475528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.875528 (E_RNA) where: Base-Base interactions energy: -70.285 where: short stacking energy: -27.458 Base-Backbone interact. energy: -0.907 local terms energy: -26.683132 where: bonds (distance) C4'-P energy: -4.069 bonds (distance) P-C4' energy: -6.554 flat angles C4'-P-C4' energy: -6.548 flat angles P-C4'-P energy: -3.928 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -119.709887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.709887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.109887 (E_RNA) where: Base-Base interactions energy: -68.236 where: short stacking energy: -31.462 Base-Backbone interact. energy: -0.000 local terms energy: -29.873593 where: bonds (distance) C4'-P energy: -5.294 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -7.860 flat angles P-C4'-P energy: -3.163 tors. eta vs tors. theta energy: -5.603 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -118.072926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.072926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.472926 (E_RNA) where: Base-Base interactions energy: -64.477 where: short stacking energy: -22.119 Base-Backbone interact. energy: -0.001 local terms energy: -31.995355 where: bonds (distance) C4'-P energy: -7.696 bonds (distance) P-C4' energy: -5.409 flat angles C4'-P-C4' energy: -7.573 flat angles P-C4'-P energy: -3.673 tors. eta vs tors. theta energy: -7.645 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -114.866049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.866049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.266049 (E_RNA) where: Base-Base interactions energy: -61.975 where: short stacking energy: -24.065 Base-Backbone interact. energy: -0.000 local terms energy: -31.290441 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -5.787 flat angles P-C4'-P energy: -3.166 tors. eta vs tors. theta energy: -6.626 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -112.319988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.319988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.719988 (E_RNA) where: Base-Base interactions energy: -65.867 where: short stacking energy: -34.076 Base-Backbone interact. energy: -0.000 local terms energy: -24.853126 where: bonds (distance) C4'-P energy: -5.084 bonds (distance) P-C4' energy: -5.926 flat angles C4'-P-C4' energy: -5.538 flat angles P-C4'-P energy: -2.975 tors. eta vs tors. theta energy: -5.330 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -126.228443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.228443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.463885 (E_RNA) where: Base-Base interactions energy: -79.074 where: short stacking energy: -25.644 Base-Backbone interact. energy: -0.005 local terms energy: -27.384988 where: bonds (distance) C4'-P energy: -4.433 bonds (distance) P-C4' energy: -7.839 flat angles C4'-P-C4' energy: -7.964 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -3.139 Dist. restrs. and SS energy: -19.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -130.750623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.750623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.150623 (E_RNA) where: Base-Base interactions energy: -71.105 where: short stacking energy: -34.425 Base-Backbone interact. energy: -0.001 local terms energy: -38.044770 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.496 flat angles C4'-P-C4' energy: -8.065 flat angles P-C4'-P energy: -5.317 tors. eta vs tors. theta energy: -9.401 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -127.067621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.067621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.467621 (E_RNA) where: Base-Base interactions energy: -74.108 where: short stacking energy: -29.439 Base-Backbone interact. energy: -0.353 local terms energy: -31.006461 where: bonds (distance) C4'-P energy: -4.591 bonds (distance) P-C4' energy: -5.474 flat angles C4'-P-C4' energy: -7.465 flat angles P-C4'-P energy: -5.509 tors. eta vs tors. theta energy: -7.968 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -121.081420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.081420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.481420 (E_RNA) where: Base-Base interactions energy: -65.872 where: short stacking energy: -29.778 Base-Backbone interact. energy: -0.012 local terms energy: -33.596674 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -6.753 flat angles P-C4'-P energy: -4.033 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: -21.600 (S_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: 64 Temperature: 1.100000 Total energy: -122.376667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.376667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.776667 (E_RNA) where: Base-Base interactions energy: -65.762 where: short stacking energy: -29.992 Base-Backbone interact. energy: -0.000 local terms energy: -35.014744 where: bonds (distance) C4'-P energy: -6.214 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.563 flat angles P-C4'-P energy: -4.439 tors. eta vs tors. theta energy: -7.705 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -122.143898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.143898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.543898 (E_RNA) where: Base-Base interactions energy: -66.501 where: short stacking energy: -30.294 Base-Backbone interact. energy: -1.285 local terms energy: -32.757717 where: bonds (distance) C4'-P energy: -4.805 bonds (distance) P-C4' energy: -6.938 flat angles C4'-P-C4' energy: -7.838 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: -7.104 Dist. restrs. and SS energy: -21.600 (S_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: 1.200000 Total energy: -112.793976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.793976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.193976 (E_RNA) where: Base-Base interactions energy: -60.333 where: short stacking energy: -23.234 Base-Backbone interact. energy: -0.077 local terms energy: -30.784016 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -7.646 flat angles P-C4'-P energy: -3.879 tors. eta vs tors. theta energy: -5.313 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -112.171937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.171937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.571937 (E_RNA) where: Base-Base interactions energy: -66.164 where: short stacking energy: -21.968 Base-Backbone interact. energy: -1.616 local terms energy: -22.792743 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -4.135 flat angles C4'-P-C4' energy: -5.512 flat angles P-C4'-P energy: -3.007 tors. eta vs tors. theta energy: -1.859 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -113.219478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.219478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.619478 (E_RNA) where: Base-Base interactions energy: -65.734 where: short stacking energy: -31.044 Base-Backbone interact. energy: -0.843 local terms energy: -25.042342 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -2.932 flat angles C4'-P-C4' energy: -5.297 flat angles P-C4'-P energy: -3.168 tors. eta vs tors. theta energy: -4.716 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -111.261438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.261438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.661438 (E_RNA) where: Base-Base interactions energy: -56.235 where: short stacking energy: -21.842 Base-Backbone interact. energy: -0.000 local terms energy: -33.426152 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.379 flat angles C4'-P-C4' energy: -8.205 flat angles P-C4'-P energy: -3.316 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -126.898085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.898085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.298085 (E_RNA) where: Base-Base interactions energy: -72.361 where: short stacking energy: -32.886 Base-Backbone interact. energy: -0.151 local terms energy: -32.786661 where: bonds (distance) C4'-P energy: -6.958 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -6.363 flat angles P-C4'-P energy: -3.190 tors. eta vs tors. theta energy: -8.238 Dist. restrs. and SS energy: -21.600 (S_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: 65 Temperature: 0.950000 Total energy: -127.397298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.397298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.797298 (E_RNA) where: Base-Base interactions energy: -75.556 where: short stacking energy: -28.840 Base-Backbone interact. energy: -0.034 local terms energy: -30.206961 where: bonds (distance) C4'-P energy: -4.620 bonds (distance) P-C4' energy: -8.345 flat angles C4'-P-C4' energy: -3.960 flat angles P-C4'-P energy: -5.265 tors. eta vs tors. theta energy: -8.017 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -125.654104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.654104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.878494 (E_RNA) where: Base-Base interactions energy: -73.017 where: short stacking energy: -29.557 Base-Backbone interact. energy: -0.000 local terms energy: -32.861500 where: bonds (distance) C4'-P energy: -5.269 bonds (distance) P-C4' energy: -9.120 flat angles C4'-P-C4' energy: -6.446 flat angles P-C4'-P energy: -5.291 tors. eta vs tors. theta energy: -6.734 Dist. restrs. and SS energy: -19.776 (S_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: 65 Temperature: 1.050000 Total energy: -121.358082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.358082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.758082 (E_RNA) where: Base-Base interactions energy: -68.031 where: short stacking energy: -28.926 Base-Backbone interact. energy: -0.638 local terms energy: -31.088791 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -5.929 flat angles C4'-P-C4' energy: -6.725 flat angles P-C4'-P energy: -3.151 tors. eta vs tors. theta energy: -7.208 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -121.131806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.131806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531806 (E_RNA) where: Base-Base interactions energy: -67.514 where: short stacking energy: -31.207 Base-Backbone interact. energy: -0.178 local terms energy: -31.840113 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -4.687 flat angles P-C4'-P energy: -3.937 tors. eta vs tors. theta energy: -6.638 Dist. restrs. and SS energy: -21.600 (S_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: 1.150000 Total energy: -117.629844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.629844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.029844 (E_RNA) where: Base-Base interactions energy: -64.379 where: short stacking energy: -27.432 Base-Backbone interact. energy: -0.054 local terms energy: -31.596585 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -7.107 flat angles C4'-P-C4' energy: -8.873 flat angles P-C4'-P energy: -2.795 tors. eta vs tors. theta energy: -4.744 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -129.229918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.229918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.629918 (E_RNA) where: Base-Base interactions energy: -69.209 where: short stacking energy: -31.552 Base-Backbone interact. energy: -0.873 local terms energy: -37.547654 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.903 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: -21.600 (S_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: 65 Temperature: 1.250000 Total energy: -112.869209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.869209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.728014 (E_RNA) where: Base-Base interactions energy: -60.424 where: short stacking energy: -34.247 Base-Backbone interact. energy: -0.002 local terms energy: -37.302313 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -8.338 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -8.002 Dist. restrs. and SS energy: -15.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -115.215641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.215641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.416121 (E_RNA) where: Base-Base interactions energy: -65.187 where: short stacking energy: -28.436 Base-Backbone interact. energy: -0.514 local terms energy: -29.714992 where: bonds (distance) C4'-P energy: -5.429 bonds (distance) P-C4' energy: -5.146 flat angles C4'-P-C4' energy: -6.684 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -7.272 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -111.281726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.281726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.681726 (E_RNA) where: Base-Base interactions energy: -57.740 where: short stacking energy: -22.922 Base-Backbone interact. energy: -0.001 local terms energy: -31.940738 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -5.339 flat angles P-C4'-P energy: -5.743 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: -21.600 (S_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: 66 Temperature: 0.900000 Total energy: -126.970787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.970787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.370787 (E_RNA) where: Base-Base interactions energy: -69.304 where: short stacking energy: -32.020 Base-Backbone interact. energy: -0.000 local terms energy: -36.066414 where: bonds (distance) C4'-P energy: -7.493 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -9.172 flat angles P-C4'-P energy: -5.303 tors. eta vs tors. theta energy: -5.455 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -128.055704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.055704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.455704 (E_RNA) where: Base-Base interactions energy: -71.541 where: short stacking energy: -31.605 Base-Backbone interact. energy: -0.000 local terms energy: -34.914373 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -6.889 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -128.157818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.157818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.557818 (E_RNA) where: Base-Base interactions energy: -73.120 where: short stacking energy: -31.472 Base-Backbone interact. energy: -0.001 local terms energy: -33.437091 where: bonds (distance) C4'-P energy: -6.657 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.310 flat angles P-C4'-P energy: -3.312 tors. eta vs tors. theta energy: -5.834 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -123.225101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.225101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.625101 (E_RNA) where: Base-Base interactions energy: -70.248 where: short stacking energy: -30.874 Base-Backbone interact. energy: -0.709 local terms energy: -30.667654 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -7.037 flat angles C4'-P-C4' energy: -8.070 flat angles P-C4'-P energy: -2.919 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: -21.600 (S_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: 1.100000 Total energy: -119.545126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.545126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.945126 (E_RNA) where: Base-Base interactions energy: -71.442 where: short stacking energy: -20.628 Base-Backbone interact. energy: -0.008 local terms energy: -26.495733 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -6.977 flat angles C4'-P-C4' energy: -5.932 flat angles P-C4'-P energy: -1.401 tors. eta vs tors. theta energy: -4.713 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -119.033517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.033517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.433517 (E_RNA) where: Base-Base interactions energy: -67.155 where: short stacking energy: -26.241 Base-Backbone interact. energy: -0.000 local terms energy: -30.278427 where: bonds (distance) C4'-P energy: -4.320 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -7.547 flat angles P-C4'-P energy: -4.388 tors. eta vs tors. theta energy: -5.739 Dist. restrs. and SS energy: -21.600 (S_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: 66 Temperature: 1.200000 Total energy: -117.363309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.363309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.763309 (E_RNA) where: Base-Base interactions energy: -64.958 where: short stacking energy: -26.111 Base-Backbone interact. energy: -0.031 local terms energy: -30.774070 where: bonds (distance) C4'-P energy: -5.179 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -7.496 flat angles P-C4'-P energy: -0.600 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -115.057791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.057791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.751020 (E_RNA) where: Base-Base interactions energy: -68.051 where: short stacking energy: -35.767 Base-Backbone interact. energy: -0.000 local terms energy: -29.699892 where: bonds (distance) C4'-P energy: -3.792 bonds (distance) P-C4' energy: -6.706 flat angles C4'-P-C4' energy: -6.024 flat angles P-C4'-P energy: -4.827 tors. eta vs tors. theta energy: -8.351 Dist. restrs. and SS energy: -17.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -116.098506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.098506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.498506 (E_RNA) where: Base-Base interactions energy: -65.338 where: short stacking energy: -30.167 Base-Backbone interact. energy: -0.003 local terms energy: -29.157561 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -4.922 flat angles C4'-P-C4' energy: -8.185 flat angles P-C4'-P energy: -0.349 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -112.906371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.906371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.306371 (E_RNA) where: Base-Base interactions energy: -66.786 where: short stacking energy: -31.937 Base-Backbone interact. energy: -0.402 local terms energy: -24.118771 where: bonds (distance) C4'-P energy: -5.075 bonds (distance) P-C4' energy: -1.933 flat angles C4'-P-C4' energy: -7.390 flat angles P-C4'-P energy: -2.124 tors. eta vs tors. theta energy: -7.596 Dist. restrs. and SS energy: -21.600 (S_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: 67 Temperature: 0.900000 Total energy: -130.772135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.772135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.993964 (E_RNA) where: Base-Base interactions energy: -74.222 where: short stacking energy: -28.638 Base-Backbone interact. energy: 0.136 local terms energy: -36.908877 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -7.796 flat angles C4'-P-C4' energy: -7.629 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -6.146 Dist. restrs. and SS energy: -19.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -128.889748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.889748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.289748 (E_RNA) where: Base-Base interactions energy: -69.937 where: short stacking energy: -30.479 Base-Backbone interact. energy: -0.720 local terms energy: -36.633167 where: bonds (distance) C4'-P energy: -7.853 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.641 flat angles P-C4'-P energy: -4.701 tors. eta vs tors. theta energy: -5.860 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -123.373933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.373933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.594968 (E_RNA) where: Base-Base interactions energy: -66.808 where: short stacking energy: -28.011 Base-Backbone interact. energy: -0.001 local terms energy: -36.786166 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.794 flat angles P-C4'-P energy: -4.726 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: -19.779 (S_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: 67 Temperature: 1.050000 Total energy: -124.090431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.090431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.490431 (E_RNA) where: Base-Base interactions energy: -66.556 where: short stacking energy: -32.503 Base-Backbone interact. energy: -0.394 local terms energy: -35.540452 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -8.491 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: -6.875 Dist. restrs. and SS energy: -21.600 (S_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: 67 Temperature: 1.100000 Total energy: -122.412873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.412873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.812873 (E_RNA) where: Base-Base interactions energy: -66.384 where: short stacking energy: -33.406 Base-Backbone interact. energy: -0.865 local terms energy: -33.563507 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -7.607 flat angles P-C4'-P energy: -4.146 tors. eta vs tors. theta energy: -5.245 Dist. restrs. and SS energy: -21.600 (S_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: 67 Temperature: 1.150000 Total energy: -122.491863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.491863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.891863 (E_RNA) where: Base-Base interactions energy: -69.525 where: short stacking energy: -26.334 Base-Backbone interact. energy: 0.036 local terms energy: -31.402957 where: bonds (distance) C4'-P energy: -3.912 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -8.252 flat angles P-C4'-P energy: -5.017 tors. eta vs tors. theta energy: -6.477 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -120.505575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.505575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.905575 (E_RNA) where: Base-Base interactions energy: -67.291 where: short stacking energy: -27.613 Base-Backbone interact. energy: -0.399 local terms energy: -31.215824 where: bonds (distance) C4'-P energy: -5.269 bonds (distance) P-C4' energy: -6.500 flat angles C4'-P-C4' energy: -6.530 flat angles P-C4'-P energy: -5.473 tors. eta vs tors. theta energy: -7.445 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -118.857119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.857119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.257119 (E_RNA) where: Base-Base interactions energy: -62.986 where: short stacking energy: -25.496 Base-Backbone interact. energy: -0.908 local terms energy: -33.362818 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -7.295 flat angles C4'-P-C4' energy: -8.532 flat angles P-C4'-P energy: -3.949 tors. eta vs tors. theta energy: -7.536 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -115.498718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.498718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.898718 (E_RNA) where: Base-Base interactions energy: -65.169 where: short stacking energy: -28.787 Base-Backbone interact. energy: -0.399 local terms energy: -28.330590 where: bonds (distance) C4'-P energy: -3.594 bonds (distance) P-C4' energy: -5.118 flat angles C4'-P-C4' energy: -8.481 flat angles P-C4'-P energy: -5.108 tors. eta vs tors. theta energy: -6.030 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -117.252873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.252873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.652873 (E_RNA) where: Base-Base interactions energy: -64.151 where: short stacking energy: -20.428 Base-Backbone interact. energy: -0.000 local terms energy: -31.501561 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -5.710 flat angles P-C4'-P energy: -4.430 tors. eta vs tors. theta energy: -6.430 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -132.581345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.581345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.981345 (E_RNA) where: Base-Base interactions energy: -70.952 where: short stacking energy: -34.607 Base-Backbone interact. energy: -0.000 local terms energy: -40.029655 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -8.624 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -9.359 Dist. restrs. and SS energy: -21.600 (S_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: 68 Temperature: 0.950000 Total energy: -125.023085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.023085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.423085 (E_RNA) where: Base-Base interactions energy: -67.339 where: short stacking energy: -29.532 Base-Backbone interact. energy: -0.001 local terms energy: -36.082221 where: bonds (distance) C4'-P energy: -7.763 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.809 flat angles P-C4'-P energy: -4.046 tors. eta vs tors. theta energy: -8.064 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -124.971905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.971905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.371905 (E_RNA) where: Base-Base interactions energy: -67.094 where: short stacking energy: -30.997 Base-Backbone interact. energy: -0.865 local terms energy: -35.413348 where: bonds (distance) C4'-P energy: -6.495 bonds (distance) P-C4' energy: -8.097 flat angles C4'-P-C4' energy: -8.553 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -5.860 Dist. restrs. and SS energy: -21.600 (S_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: 68 Temperature: 1.050000 Total energy: -126.271167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.271167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.671167 (E_RNA) where: Base-Base interactions energy: -68.595 where: short stacking energy: -29.727 Base-Backbone interact. energy: 0.340 local terms energy: -36.416312 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -8.118 flat angles P-C4'-P energy: -4.537 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -123.632621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.632621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.032621 (E_RNA) where: Base-Base interactions energy: -65.493 where: short stacking energy: -27.699 Base-Backbone interact. energy: -0.123 local terms energy: -36.416801 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -7.830 flat angles P-C4'-P energy: -2.574 tors. eta vs tors. theta energy: -8.995 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -121.800610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.800610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.200610 (E_RNA) where: Base-Base interactions energy: -66.733 where: short stacking energy: -31.006 Base-Backbone interact. energy: -0.000 local terms energy: -33.466973 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -8.675 flat angles C4'-P-C4' energy: -6.531 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -5.305 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -116.553148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.553148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.378340 (E_RNA) where: Base-Base interactions energy: -68.338 where: short stacking energy: -31.017 Base-Backbone interact. energy: 0.000 local terms energy: -31.040311 where: bonds (distance) C4'-P energy: -3.701 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -9.433 flat angles P-C4'-P energy: -2.745 tors. eta vs tors. theta energy: -5.824 Dist. restrs. and SS energy: -17.175 (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: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -113.233169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.233169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.924592 (E_RNA) where: Base-Base interactions energy: -62.544 where: short stacking energy: -32.879 Base-Backbone interact. energy: -0.000 local terms energy: -31.380086 where: bonds (distance) C4'-P energy: -6.578 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -6.493 flat angles P-C4'-P energy: -3.336 tors. eta vs tors. theta energy: -6.376 Dist. restrs. and SS energy: -19.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -123.053798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.053798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.453798 (E_RNA) where: Base-Base interactions energy: -68.431 where: short stacking energy: -28.245 Base-Backbone interact. energy: -0.007 local terms energy: -33.015290 where: bonds (distance) C4'-P energy: -5.217 bonds (distance) P-C4' energy: -6.526 flat angles C4'-P-C4' energy: -7.780 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -115.860584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.860584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.110930 (E_RNA) where: Base-Base interactions energy: -60.433 where: short stacking energy: -23.907 Base-Backbone interact. energy: -0.764 local terms energy: -34.913907 where: bonds (distance) C4'-P energy: -6.855 bonds (distance) P-C4' energy: -8.905 flat angles C4'-P-C4' energy: -7.189 flat angles P-C4'-P energy: -4.122 tors. eta vs tors. theta energy: -7.843 Dist. restrs. and SS energy: -19.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -132.628492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.628492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.028492 (E_RNA) where: Base-Base interactions energy: -73.722 where: short stacking energy: -32.796 Base-Backbone interact. energy: -0.634 local terms energy: -36.672359 where: bonds (distance) C4'-P energy: -7.203 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.631 flat angles P-C4'-P energy: -3.763 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -120.448459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.448459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.984808 (E_RNA) where: Base-Base interactions energy: -69.945 where: short stacking energy: -35.481 Base-Backbone interact. energy: -0.000 local terms energy: -31.039709 where: bonds (distance) C4'-P energy: -5.924 bonds (distance) P-C4' energy: -9.306 flat angles C4'-P-C4' energy: -7.544 flat angles P-C4'-P energy: -0.882 tors. eta vs tors. theta energy: -7.384 Dist. restrs. and SS energy: -19.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -124.169287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.169287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.569287 (E_RNA) where: Base-Base interactions energy: -69.190 where: short stacking energy: -34.145 Base-Backbone interact. energy: -0.000 local terms energy: -33.378977 where: bonds (distance) C4'-P energy: -6.751 bonds (distance) P-C4' energy: -7.967 flat angles C4'-P-C4' energy: -8.551 flat angles P-C4'-P energy: -4.160 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -126.067821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.067821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.467821 (E_RNA) where: Base-Base interactions energy: -69.545 where: short stacking energy: -30.954 Base-Backbone interact. energy: -0.000 local terms energy: -34.922714 where: bonds (distance) C4'-P energy: -7.331 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.252 flat angles P-C4'-P energy: -3.154 tors. eta vs tors. theta energy: -7.806 Dist. restrs. and SS energy: -21.600 (S_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: 69 Temperature: 1.100000 Total energy: -120.419095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.419095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.819095 (E_RNA) where: Base-Base interactions energy: -63.264 where: short stacking energy: -30.597 Base-Backbone interact. energy: -0.000 local terms energy: -35.554527 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -4.513 flat angles C4'-P-C4' energy: -7.829 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -115.334668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.334668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.621035 (E_RNA) where: Base-Base interactions energy: -64.646 where: short stacking energy: -33.418 Base-Backbone interact. energy: -0.001 local terms energy: -32.974669 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -3.730 flat angles C4'-P-C4' energy: -7.891 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: -7.708 Dist. restrs. and SS energy: -17.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -121.279254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.279254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.679254 (E_RNA) where: Base-Base interactions energy: -69.597 where: short stacking energy: -24.767 Base-Backbone interact. energy: -0.001 local terms energy: -30.080847 where: bonds (distance) C4'-P energy: -5.589 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -8.936 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -3.983 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.250000 Total energy: -114.622828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.622828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.022828 (E_RNA) where: Base-Base interactions energy: -60.326 where: short stacking energy: -27.826 Base-Backbone interact. energy: -0.000 local terms energy: -32.697179 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -7.489 flat angles C4'-P-C4' energy: -5.067 flat angles P-C4'-P energy: -4.573 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -115.024628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.024628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.424628 (E_RNA) where: Base-Base interactions energy: -64.073 where: short stacking energy: -29.092 Base-Backbone interact. energy: -0.786 local terms energy: -28.565116 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.167 flat angles P-C4'-P energy: -2.935 tors. eta vs tors. theta energy: -3.019 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -112.733872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.733872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.951053 (E_RNA) where: Base-Base interactions energy: -66.195 where: short stacking energy: -30.503 Base-Backbone interact. energy: -0.473 local terms energy: -26.282913 where: bonds (distance) C4'-P energy: -7.389 bonds (distance) P-C4' energy: -4.717 flat angles C4'-P-C4' energy: -7.076 flat angles P-C4'-P energy: -2.717 tors. eta vs tors. theta energy: -4.384 Dist. restrs. and SS energy: -19.783 (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: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -132.065617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.065617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.299245 (E_RNA) where: Base-Base interactions energy: -74.224 where: short stacking energy: -30.097 Base-Backbone interact. energy: -0.611 local terms energy: -37.463528 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -7.531 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -8.134 Dist. restrs. and SS energy: -19.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -124.763632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.763632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.163632 (E_RNA) where: Base-Base interactions energy: -68.557 where: short stacking energy: -25.093 Base-Backbone interact. energy: -0.005 local terms energy: -34.602011 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -6.018 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -6.865 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -126.984847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.984847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.244438 (E_RNA) where: Base-Base interactions energy: -71.974 where: short stacking energy: -29.576 Base-Backbone interact. energy: -0.149 local terms energy: -35.121099 where: bonds (distance) C4'-P energy: -4.933 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.756 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -6.455 Dist. restrs. and SS energy: -19.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -124.482442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.482442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.882442 (E_RNA) where: Base-Base interactions energy: -70.396 where: short stacking energy: -28.727 Base-Backbone interact. energy: -0.000 local terms energy: -32.485968 where: bonds (distance) C4'-P energy: -5.067 bonds (distance) P-C4' energy: -9.567 flat angles C4'-P-C4' energy: -8.878 flat angles P-C4'-P energy: -2.552 tors. eta vs tors. theta energy: -6.422 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -122.116295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.116295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.516295 (E_RNA) where: Base-Base interactions energy: -69.390 where: short stacking energy: -25.371 Base-Backbone interact. energy: -0.004 local terms energy: -31.121611 where: bonds (distance) C4'-P energy: -7.443 bonds (distance) P-C4' energy: -6.284 flat angles C4'-P-C4' energy: -5.517 flat angles P-C4'-P energy: -4.775 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: -21.600 (S_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: 70 Temperature: 1.150000 Total energy: -118.220195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.220195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.447394 (E_RNA) where: Base-Base interactions energy: -63.237 where: short stacking energy: -25.231 Base-Backbone interact. energy: 0.106 local terms energy: -35.316446 where: bonds (distance) C4'-P energy: -7.783 bonds (distance) P-C4' energy: -7.305 flat angles C4'-P-C4' energy: -7.234 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: -19.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -121.282326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.282326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.682326 (E_RNA) where: Base-Base interactions energy: -70.084 where: short stacking energy: -27.790 Base-Backbone interact. energy: -0.000 local terms energy: -29.598431 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -6.122 flat angles P-C4'-P energy: -3.563 tors. eta vs tors. theta energy: -3.812 Dist. restrs. and SS energy: -21.600 (S_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: 70 Temperature: 1.250000 Total energy: -116.833024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.833024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.079349 (E_RNA) where: Base-Base interactions energy: -68.806 where: short stacking energy: -32.289 Base-Backbone interact. energy: -0.002 local terms energy: -28.271120 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -5.523 flat angles C4'-P-C4' energy: -8.335 flat angles P-C4'-P energy: 0.242 tors. eta vs tors. theta energy: -8.221 Dist. restrs. and SS energy: -19.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -112.126325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.126325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.334116 (E_RNA) where: Base-Base interactions energy: -60.433 where: short stacking energy: -22.197 Base-Backbone interact. energy: -0.003 local terms energy: -31.898175 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -6.198 flat angles C4'-P-C4' energy: -8.269 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: -5.163 Dist. restrs. and SS energy: -19.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -113.384856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.384856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.624998 (E_RNA) where: Base-Base interactions energy: -61.072 where: short stacking energy: -21.955 Base-Backbone interact. energy: 0.865 local terms energy: -33.418117 where: bonds (distance) C4'-P energy: -7.837 bonds (distance) P-C4' energy: -7.925 flat angles C4'-P-C4' energy: -8.061 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -3.913 Dist. restrs. and SS energy: -19.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -131.011724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.011724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.411724 (E_RNA) where: Base-Base interactions energy: -72.261 where: short stacking energy: -30.684 Base-Backbone interact. energy: -0.399 local terms energy: -36.751710 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -8.501 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -125.684820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.684820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.084820 (E_RNA) where: Base-Base interactions energy: -68.822 where: short stacking energy: -26.798 Base-Backbone interact. energy: -0.550 local terms energy: -34.712960 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.207 flat angles P-C4'-P energy: -4.881 tors. eta vs tors. theta energy: -5.592 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -129.107406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.107406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.507406 (E_RNA) where: Base-Base interactions energy: -70.086 where: short stacking energy: -30.933 Base-Backbone interact. energy: -0.850 local terms energy: -36.571199 where: bonds (distance) C4'-P energy: -7.144 bonds (distance) P-C4' energy: -8.318 flat angles C4'-P-C4' energy: -7.717 flat angles P-C4'-P energy: -4.604 tors. eta vs tors. theta energy: -8.788 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -127.017042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.017042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.417042 (E_RNA) where: Base-Base interactions energy: -71.287 where: short stacking energy: -30.307 Base-Backbone interact. energy: -0.230 local terms energy: -33.899542 where: bonds (distance) C4'-P energy: -6.966 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -7.916 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -5.934 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -125.162013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.162013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.562013 (E_RNA) where: Base-Base interactions energy: -65.388 where: short stacking energy: -25.795 Base-Backbone interact. energy: -0.865 local terms energy: -37.309028 where: bonds (distance) C4'-P energy: -7.977 bonds (distance) P-C4' energy: -5.978 flat angles C4'-P-C4' energy: -9.031 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -8.131 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -118.504417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.504417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.904417 (E_RNA) where: Base-Base interactions energy: -64.005 where: short stacking energy: -29.068 Base-Backbone interact. energy: -0.000 local terms energy: -32.899042 where: bonds (distance) C4'-P energy: -6.361 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.549 flat angles P-C4'-P energy: -4.453 tors. eta vs tors. theta energy: -6.389 Dist. restrs. and SS energy: -21.600 (S_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: 71 Temperature: 1.200000 Total energy: -123.151790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.151790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.551790 (E_RNA) where: Base-Base interactions energy: -69.052 where: short stacking energy: -30.532 Base-Backbone interact. energy: -0.000 local terms energy: -32.499192 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -5.604 flat angles C4'-P-C4' energy: -6.573 flat angles P-C4'-P energy: -4.387 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -117.468311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.468311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.868311 (E_RNA) where: Base-Base interactions energy: -70.175 where: short stacking energy: -33.176 Base-Backbone interact. energy: -1.181 local terms energy: -24.512418 where: bonds (distance) C4'-P energy: -5.178 bonds (distance) P-C4' energy: -2.258 flat angles C4'-P-C4' energy: -7.566 flat angles P-C4'-P energy: -3.454 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -115.647197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.647197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.867993 (E_RNA) where: Base-Base interactions energy: -56.351 where: short stacking energy: -24.725 Base-Backbone interact. energy: -1.053 local terms energy: -38.464558 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -8.410 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -7.817 Dist. restrs. and SS energy: -19.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -110.713286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.713286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.113286 (E_RNA) where: Base-Base interactions energy: -58.223 where: short stacking energy: -27.597 Base-Backbone interact. energy: -0.574 local terms energy: -30.315853 where: bonds (distance) C4'-P energy: -6.710 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -3.470 flat angles P-C4'-P energy: -4.724 tors. eta vs tors. theta energy: -7.033 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -128.558320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.558320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.958320 (E_RNA) where: Base-Base interactions energy: -71.766 where: short stacking energy: -29.813 Base-Backbone interact. energy: -0.016 local terms energy: -35.177074 where: bonds (distance) C4'-P energy: -7.969 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -8.284 flat angles P-C4'-P energy: -2.520 tors. eta vs tors. theta energy: -7.531 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -128.132136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.132136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.532136 (E_RNA) where: Base-Base interactions energy: -74.278 where: short stacking energy: -33.116 Base-Backbone interact. energy: -0.866 local terms energy: -31.387917 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -6.724 flat angles C4'-P-C4' energy: -5.411 flat angles P-C4'-P energy: -4.105 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -126.006739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.006739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.406739 (E_RNA) where: Base-Base interactions energy: -68.383 where: short stacking energy: -28.043 Base-Backbone interact. energy: -0.709 local terms energy: -35.313990 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -6.842 flat angles C4'-P-C4' energy: -7.675 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -123.573563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.573563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.973563 (E_RNA) where: Base-Base interactions energy: -68.965 where: short stacking energy: -28.784 Base-Backbone interact. energy: -0.000 local terms energy: -33.008010 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -7.296 flat angles C4'-P-C4' energy: -8.213 flat angles P-C4'-P energy: -3.280 tors. eta vs tors. theta energy: -6.577 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -120.708879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.708879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.108879 (E_RNA) where: Base-Base interactions energy: -63.381 where: short stacking energy: -28.170 Base-Backbone interact. energy: -0.640 local terms energy: -35.088199 where: bonds (distance) C4'-P energy: -5.679 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -7.701 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -7.835 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -120.493380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.493380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.742075 (E_RNA) where: Base-Base interactions energy: -72.019 where: short stacking energy: -31.510 Base-Backbone interact. energy: -0.000 local terms energy: -28.722557 where: bonds (distance) C4'-P energy: -2.653 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -6.551 flat angles P-C4'-P energy: -4.320 tors. eta vs tors. theta energy: -5.875 Dist. restrs. and SS energy: -19.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -123.356353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.356353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.756353 (E_RNA) where: Base-Base interactions energy: -65.962 where: short stacking energy: -23.375 Base-Backbone interact. energy: -0.412 local terms energy: -35.382360 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.137 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -5.617 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -121.640740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.640740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.040740 (E_RNA) where: Base-Base interactions energy: -64.094 where: short stacking energy: -26.963 Base-Backbone interact. energy: -0.401 local terms energy: -35.545489 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.671 flat angles P-C4'-P energy: -2.538 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -110.754134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.754134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.154134 (E_RNA) where: Base-Base interactions energy: -61.063 where: short stacking energy: -28.090 Base-Backbone interact. energy: -0.001 local terms energy: -28.090332 where: bonds (distance) C4'-P energy: -3.826 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -7.678 flat angles P-C4'-P energy: -2.647 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -113.153917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.153917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.373969 (E_RNA) where: Base-Base interactions energy: -62.585 where: short stacking energy: -24.045 Base-Backbone interact. energy: -0.378 local terms energy: -30.410750 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.288 flat angles C4'-P-C4' energy: -6.532 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -4.178 Dist. restrs. and SS energy: -19.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -126.074107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.074107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.474107 (E_RNA) where: Base-Base interactions energy: -68.560 where: short stacking energy: -29.169 Base-Backbone interact. energy: -0.700 local terms energy: -35.214040 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -6.796 flat angles C4'-P-C4' energy: -8.741 flat angles P-C4'-P energy: -4.309 tors. eta vs tors. theta energy: -7.726 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -131.824078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.824078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.224078 (E_RNA) where: Base-Base interactions energy: -74.081 where: short stacking energy: -31.138 Base-Backbone interact. energy: -0.877 local terms energy: -35.265729 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -6.759 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -6.199 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -126.582574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.582574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.982574 (E_RNA) where: Base-Base interactions energy: -77.764 where: short stacking energy: -20.757 Base-Backbone interact. energy: -0.669 local terms energy: -26.550091 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -7.082 flat angles C4'-P-C4' energy: -6.810 flat angles P-C4'-P energy: -4.707 tors. eta vs tors. theta energy: -0.853 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -125.760669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.760669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.160669 (E_RNA) where: Base-Base interactions energy: -64.616 where: short stacking energy: -28.938 Base-Backbone interact. energy: -0.000 local terms energy: -39.544545 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -7.535 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -124.982660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.982660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.382660 (E_RNA) where: Base-Base interactions energy: -68.701 where: short stacking energy: -33.968 Base-Backbone interact. energy: 0.484 local terms energy: -35.165146 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -7.525 flat angles P-C4'-P energy: -3.386 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -124.338238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.338238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.738238 (E_RNA) where: Base-Base interactions energy: -70.338 where: short stacking energy: -25.589 Base-Backbone interact. energy: 1.058 local terms energy: -33.458063 where: bonds (distance) C4'-P energy: -7.514 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -6.221 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -4.025 Dist. restrs. and SS energy: -21.600 (S_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: 73 Temperature: 1.200000 Total energy: -118.928834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.928834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.159179 (E_RNA) where: Base-Base interactions energy: -66.789 where: short stacking energy: -31.143 Base-Backbone interact. energy: -0.000 local terms energy: -32.369834 where: bonds (distance) C4'-P energy: -4.300 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -5.952 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -5.474 Dist. restrs. and SS energy: -19.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -116.072017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.072017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.283247 (E_RNA) where: Base-Base interactions energy: -66.031 where: short stacking energy: -30.986 Base-Backbone interact. energy: -0.000 local terms energy: -30.252394 where: bonds (distance) C4'-P energy: -6.156 bonds (distance) P-C4' energy: -4.418 flat angles C4'-P-C4' energy: -6.813 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -7.678 Dist. restrs. and SS energy: -19.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -114.939313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.939313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.339313 (E_RNA) where: Base-Base interactions energy: -62.729 where: short stacking energy: -28.252 Base-Backbone interact. energy: -0.002 local terms energy: -30.608805 where: bonds (distance) C4'-P energy: -6.262 bonds (distance) P-C4' energy: -5.768 flat angles C4'-P-C4' energy: -6.187 flat angles P-C4'-P energy: -3.999 tors. eta vs tors. theta energy: -8.391 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -109.361834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.361834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.761834 (E_RNA) where: Base-Base interactions energy: -57.142 where: short stacking energy: -20.127 Base-Backbone interact. energy: -0.064 local terms energy: -30.556536 where: bonds (distance) C4'-P energy: -5.650 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -6.947 flat angles P-C4'-P energy: -4.228 tors. eta vs tors. theta energy: -4.634 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -131.031364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.031364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.431364 (E_RNA) where: Base-Base interactions energy: -74.568 where: short stacking energy: -33.393 Base-Backbone interact. energy: -0.000 local terms energy: -34.863201 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.618 flat angles C4'-P-C4' energy: -6.827 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -5.811 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -129.263357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.263357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.663357 (E_RNA) where: Base-Base interactions energy: -70.023 where: short stacking energy: -31.422 Base-Backbone interact. energy: -0.290 local terms energy: -37.350391 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -9.280 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -6.123 Dist. restrs. and SS energy: -21.600 (S_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: 74 Temperature: 1.000000 Total energy: -128.011897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.011897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.411897 (E_RNA) where: Base-Base interactions energy: -75.249 where: short stacking energy: -20.948 Base-Backbone interact. energy: 0.008 local terms energy: -31.171253 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -6.944 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -3.529 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -124.692521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.692521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.092521 (E_RNA) where: Base-Base interactions energy: -68.143 where: short stacking energy: -33.007 Base-Backbone interact. energy: -0.000 local terms energy: -34.949650 where: bonds (distance) C4'-P energy: -5.734 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -7.396 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -8.031 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -121.991446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.991446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.391446 (E_RNA) where: Base-Base interactions energy: -64.413 where: short stacking energy: -26.862 Base-Backbone interact. energy: -0.173 local terms energy: -35.804491 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -5.690 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -112.991792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.991792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.391792 (E_RNA) where: Base-Base interactions energy: -56.769 where: short stacking energy: -24.776 Base-Backbone interact. energy: 1.639 local terms energy: -36.262261 where: bonds (distance) C4'-P energy: -7.389 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -9.488 flat angles P-C4'-P energy: -5.018 tors. eta vs tors. theta energy: -6.414 Dist. restrs. and SS energy: -21.600 (S_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: 74 Temperature: 1.200000 Total energy: -120.772665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.772665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.172665 (E_RNA) where: Base-Base interactions energy: -67.966 where: short stacking energy: -29.202 Base-Backbone interact. energy: -1.095 local terms energy: -30.111953 where: bonds (distance) C4'-P energy: -5.961 bonds (distance) P-C4' energy: -7.544 flat angles C4'-P-C4' energy: -8.056 flat angles P-C4'-P energy: -3.003 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -116.326276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.326276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.726276 (E_RNA) where: Base-Base interactions energy: -64.269 where: short stacking energy: -30.207 Base-Backbone interact. energy: -0.000 local terms energy: -30.456791 where: bonds (distance) C4'-P energy: -4.238 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -7.311 flat angles P-C4'-P energy: -4.543 tors. eta vs tors. theta energy: -5.305 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -112.726932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.726932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.126932 (E_RNA) where: Base-Base interactions energy: -61.903 where: short stacking energy: -26.781 Base-Backbone interact. energy: 0.438 local terms energy: -29.662119 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -3.759 flat angles C4'-P-C4' energy: -6.008 flat angles P-C4'-P energy: -5.093 tors. eta vs tors. theta energy: -6.982 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -120.607286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.607286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.007286 (E_RNA) where: Base-Base interactions energy: -62.566 where: short stacking energy: -28.040 Base-Backbone interact. energy: -1.054 local terms energy: -35.387590 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -5.746 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -124.782584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.782584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.182584 (E_RNA) where: Base-Base interactions energy: -66.057 where: short stacking energy: -26.049 Base-Backbone interact. energy: -1.181 local terms energy: -35.944867 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -6.393 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -5.437 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -129.688628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.688628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.088628 (E_RNA) where: Base-Base interactions energy: -75.735 where: short stacking energy: -31.198 Base-Backbone interact. energy: -0.910 local terms energy: -31.443136 where: bonds (distance) C4'-P energy: -6.483 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -5.344 tors. eta vs tors. theta energy: -5.175 Dist. restrs. and SS energy: -21.600 (S_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: 1.000000 Total energy: -126.375943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.375943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.775943 (E_RNA) where: Base-Base interactions energy: -73.362 where: short stacking energy: -31.735 Base-Backbone interact. energy: -0.003 local terms energy: -31.410416 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -6.629 flat angles P-C4'-P energy: -3.091 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -126.611989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.611989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.011989 (E_RNA) where: Base-Base interactions energy: -71.615 where: short stacking energy: -34.007 Base-Backbone interact. energy: -0.002 local terms energy: -33.395294 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -7.770 flat angles P-C4'-P energy: -2.754 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.100000 Total energy: -122.514243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.514243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.742914 (E_RNA) where: Base-Base interactions energy: -67.492 where: short stacking energy: -28.859 Base-Backbone interact. energy: -0.002 local terms energy: -35.249259 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.465 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: -19.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -119.807429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.807429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.207429 (E_RNA) where: Base-Base interactions energy: -63.888 where: short stacking energy: -26.608 Base-Backbone interact. energy: -0.000 local terms energy: -34.318781 where: bonds (distance) C4'-P energy: -6.297 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -7.738 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -7.032 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -114.591064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.591064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.897358 (E_RNA) where: Base-Base interactions energy: -60.805 where: short stacking energy: -26.589 Base-Backbone interact. energy: -0.000 local terms energy: -36.092390 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -8.417 flat angles P-C4'-P energy: -3.468 tors. eta vs tors. theta energy: -8.125 Dist. restrs. and SS energy: -17.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -117.531532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.531532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.931532 (E_RNA) where: Base-Base interactions energy: -64.375 where: short stacking energy: -22.983 Base-Backbone interact. energy: 0.053 local terms energy: -31.609801 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -8.204 flat angles C4'-P-C4' energy: -5.311 flat angles P-C4'-P energy: -3.135 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -114.710829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.710829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.110829 (E_RNA) where: Base-Base interactions energy: -65.679 where: short stacking energy: -29.391 Base-Backbone interact. energy: -0.909 local terms energy: -26.523071 where: bonds (distance) C4'-P energy: -4.698 bonds (distance) P-C4' energy: -6.252 flat angles C4'-P-C4' energy: -6.445 flat angles P-C4'-P energy: -2.395 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -109.034840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.034840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.267454 (E_RNA) where: Base-Base interactions energy: -60.916 where: short stacking energy: -23.845 Base-Backbone interact. energy: -0.066 local terms energy: -28.285616 where: bonds (distance) C4'-P energy: -6.230 bonds (distance) P-C4' energy: -6.379 flat angles C4'-P-C4' energy: -7.105 flat angles P-C4'-P energy: -3.169 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: -19.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -126.300243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.300243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.700243 (E_RNA) where: Base-Base interactions energy: -72.910 where: short stacking energy: -29.046 Base-Backbone interact. energy: -1.064 local terms energy: -30.726264 where: bonds (distance) C4'-P energy: -6.719 bonds (distance) P-C4' energy: -6.364 flat angles C4'-P-C4' energy: -6.434 flat angles P-C4'-P energy: -3.635 tors. eta vs tors. theta energy: -7.574 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -124.880110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.880110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.280110 (E_RNA) where: Base-Base interactions energy: -74.777 where: short stacking energy: -32.727 Base-Backbone interact. energy: -0.000 local terms energy: -28.502639 where: bonds (distance) C4'-P energy: -6.383 bonds (distance) P-C4' energy: -4.955 flat angles C4'-P-C4' energy: -8.298 flat angles P-C4'-P energy: -0.774 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -126.863112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.863112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.263112 (E_RNA) where: Base-Base interactions energy: -68.401 where: short stacking energy: -30.710 Base-Backbone interact. energy: -0.841 local terms energy: -36.020677 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -8.674 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -7.497 Dist. restrs. and SS energy: -21.600 (S_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: 76 Temperature: 1.050000 Total energy: -125.337779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.337779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.737779 (E_RNA) where: Base-Base interactions energy: -68.482 where: short stacking energy: -34.791 Base-Backbone interact. energy: -0.574 local terms energy: -34.681395 where: bonds (distance) C4'-P energy: -5.270 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.999 flat angles P-C4'-P energy: -5.053 tors. eta vs tors. theta energy: -8.014 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -118.539139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.539139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.939139 (E_RNA) where: Base-Base interactions energy: -67.985 where: short stacking energy: -30.122 Base-Backbone interact. energy: -0.056 local terms energy: -28.897931 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -6.520 flat angles C4'-P-C4' energy: -7.325 flat angles P-C4'-P energy: -2.099 tors. eta vs tors. theta energy: -4.567 Dist. restrs. and SS energy: -21.600 (S_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: 76 Temperature: 1.150000 Total energy: -119.989082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.989082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.389082 (E_RNA) where: Base-Base interactions energy: -66.409 where: short stacking energy: -31.115 Base-Backbone interact. energy: -0.002 local terms energy: -31.977237 where: bonds (distance) C4'-P energy: -5.676 bonds (distance) P-C4' energy: -6.582 flat angles C4'-P-C4' energy: -7.357 flat angles P-C4'-P energy: -5.019 tors. eta vs tors. theta energy: -7.344 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -117.286643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.286643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.686643 (E_RNA) where: Base-Base interactions energy: -63.990 where: short stacking energy: -28.398 Base-Backbone interact. energy: -0.000 local terms energy: -31.696661 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -5.166 flat angles P-C4'-P energy: -3.776 tors. eta vs tors. theta energy: -6.361 Dist. restrs. and SS energy: -21.600 (S_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: 76 Temperature: 1.250000 Total energy: -109.644690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.644690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.941589 (E_RNA) where: Base-Base interactions energy: -61.560 where: short stacking energy: -26.904 Base-Backbone interact. energy: -0.000 local terms energy: -28.381661 where: bonds (distance) C4'-P energy: -3.509 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -6.572 flat angles P-C4'-P energy: -3.555 tors. eta vs tors. theta energy: -7.649 Dist. restrs. and SS energy: -19.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -114.908736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.908736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.308736 (E_RNA) where: Base-Base interactions energy: -65.757 where: short stacking energy: -22.567 Base-Backbone interact. energy: -0.220 local terms energy: -27.330922 where: bonds (distance) C4'-P energy: -5.393 bonds (distance) P-C4' energy: -8.010 flat angles C4'-P-C4' energy: -4.922 flat angles P-C4'-P energy: -3.043 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -111.543276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.543276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.801990 (E_RNA) where: Base-Base interactions energy: -63.542 where: short stacking energy: -24.692 Base-Backbone interact. energy: 0.003 local terms energy: -28.263004 where: bonds (distance) C4'-P energy: -6.678 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -4.811 flat angles P-C4'-P energy: -1.778 tors. eta vs tors. theta energy: -6.434 Dist. restrs. and SS energy: -19.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -132.019224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.019224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.419224 (E_RNA) where: Base-Base interactions energy: -73.082 where: short stacking energy: -34.826 Base-Backbone interact. energy: -0.394 local terms energy: -36.943858 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.217 flat angles P-C4'-P energy: -4.140 tors. eta vs tors. theta energy: -8.290 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -127.945291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.945291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.345291 (E_RNA) where: Base-Base interactions energy: -64.579 where: short stacking energy: -32.306 Base-Backbone interact. energy: -0.850 local terms energy: -40.916403 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -9.027 flat angles P-C4'-P energy: -4.794 tors. eta vs tors. theta energy: -8.896 Dist. restrs. and SS energy: -21.600 (S_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: 77 Temperature: 1.000000 Total energy: -127.128488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.128488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.528488 (E_RNA) where: Base-Base interactions energy: -70.774 where: short stacking energy: -29.966 Base-Backbone interact. energy: -0.358 local terms energy: -34.396659 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -5.644 flat angles C4'-P-C4' energy: -7.093 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -6.715 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -121.876703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.876703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.276703 (E_RNA) where: Base-Base interactions energy: -65.754 where: short stacking energy: -29.740 Base-Backbone interact. energy: -0.001 local terms energy: -34.521850 where: bonds (distance) C4'-P energy: -6.089 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -7.934 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: -7.627 Dist. restrs. and SS energy: -21.600 (S_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: 77 Temperature: 1.100000 Total energy: -120.632380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.632380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.032380 (E_RNA) where: Base-Base interactions energy: -67.802 where: short stacking energy: -32.747 Base-Backbone interact. energy: -0.412 local terms energy: -30.818642 where: bonds (distance) C4'-P energy: -5.076 bonds (distance) P-C4' energy: -8.097 flat angles C4'-P-C4' energy: -7.883 flat angles P-C4'-P energy: -5.056 tors. eta vs tors. theta energy: -4.707 Dist. restrs. and SS energy: -21.600 (S_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: 77 Temperature: 1.150000 Total energy: -122.148577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.148577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.334733 (E_RNA) where: Base-Base interactions energy: -70.396 where: short stacking energy: -29.110 Base-Backbone interact. energy: -0.005 local terms energy: -33.933706 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -8.798 flat angles P-C4'-P energy: -4.945 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: -17.814 (S_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: 77 Temperature: 1.200000 Total energy: -115.163689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.163689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.563689 (E_RNA) where: Base-Base interactions energy: -61.718 where: short stacking energy: -21.034 Base-Backbone interact. energy: 0.041 local terms energy: -31.887022 where: bonds (distance) C4'-P energy: -6.496 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.739 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -2.805 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -108.750200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.750200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.169826 (E_RNA) where: Base-Base interactions energy: -61.411 where: short stacking energy: -29.967 Base-Backbone interact. energy: -0.000 local terms energy: -29.758256 where: bonds (distance) C4'-P energy: -7.020 bonds (distance) P-C4' energy: -6.013 flat angles C4'-P-C4' energy: -6.392 flat angles P-C4'-P energy: -2.855 tors. eta vs tors. theta energy: -7.479 Dist. restrs. and SS energy: -17.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -111.457127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.457127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.881695 (E_RNA) where: Base-Base interactions energy: -64.382 where: short stacking energy: -28.981 Base-Backbone interact. energy: -0.042 local terms energy: -29.458486 where: bonds (distance) C4'-P energy: -7.307 bonds (distance) P-C4' energy: -6.474 flat angles C4'-P-C4' energy: -8.841 flat angles P-C4'-P energy: -3.729 tors. eta vs tors. theta energy: -3.108 Dist. restrs. and SS energy: -17.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -112.461425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.461425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.693875 (E_RNA) where: Base-Base interactions energy: -66.341 where: short stacking energy: -32.473 Base-Backbone interact. energy: -0.012 local terms energy: -26.340715 where: bonds (distance) C4'-P energy: -3.733 bonds (distance) P-C4' energy: -5.963 flat angles C4'-P-C4' energy: -4.650 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -5.590 Dist. restrs. and SS energy: -19.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -131.301681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.301681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.701681 (E_RNA) where: Base-Base interactions energy: -71.032 where: short stacking energy: -26.744 Base-Backbone interact. energy: -0.044 local terms energy: -38.624862 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -8.806 flat angles C4'-P-C4' energy: -7.227 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -8.198 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -127.573909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.573909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.973909 (E_RNA) where: Base-Base interactions energy: -71.970 where: short stacking energy: -29.110 Base-Backbone interact. energy: -0.000 local terms energy: -34.003404 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -7.573 flat angles P-C4'-P energy: -3.380 tors. eta vs tors. theta energy: -7.331 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -122.492011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.492011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.892011 (E_RNA) where: Base-Base interactions energy: -63.585 where: short stacking energy: -30.998 Base-Backbone interact. energy: -0.807 local terms energy: -36.499246 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -8.008 flat angles P-C4'-P energy: -4.881 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -122.097449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.097449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.339773 (E_RNA) where: Base-Base interactions energy: -68.730 where: short stacking energy: -33.546 Base-Backbone interact. energy: -0.000 local terms energy: -33.609994 where: bonds (distance) C4'-P energy: -5.874 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -7.937 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: -19.758 (S_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: 78 Temperature: 1.100000 Total energy: -122.693339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.693339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.093339 (E_RNA) where: Base-Base interactions energy: -70.351 where: short stacking energy: -31.010 Base-Backbone interact. energy: 0.938 local terms energy: -31.680201 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -7.710 flat angles P-C4'-P energy: -2.464 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: -21.600 (S_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: 78 Temperature: 1.150000 Total energy: -121.134776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.134776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.364442 (E_RNA) where: Base-Base interactions energy: -66.549 where: short stacking energy: -29.721 Base-Backbone interact. energy: -0.919 local terms energy: -33.896651 where: bonds (distance) C4'-P energy: -6.656 bonds (distance) P-C4' energy: -7.754 flat angles C4'-P-C4' energy: -7.504 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: -19.770 (S_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: 78 Temperature: 1.200000 Total energy: -114.786846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.786846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.186846 (E_RNA) where: Base-Base interactions energy: -62.014 where: short stacking energy: -28.903 Base-Backbone interact. energy: -0.001 local terms energy: -31.171744 where: bonds (distance) C4'-P energy: -4.442 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -8.613 flat angles P-C4'-P energy: -2.177 tors. eta vs tors. theta energy: -7.768 Dist. restrs. and SS energy: -21.600 (S_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: 78 Temperature: 1.250000 Total energy: -120.905821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.905821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.305821 (E_RNA) where: Base-Base interactions energy: -66.640 where: short stacking energy: -30.840 Base-Backbone interact. energy: -0.394 local terms energy: -32.271867 where: bonds (distance) C4'-P energy: -5.039 bonds (distance) P-C4' energy: -6.843 flat angles C4'-P-C4' energy: -8.249 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -6.148 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -108.975799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.975799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.473416 (E_RNA) where: Base-Base interactions energy: -55.805 where: short stacking energy: -27.143 Base-Backbone interact. energy: -0.393 local terms energy: -35.275460 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -7.997 flat angles P-C4'-P energy: -4.847 tors. eta vs tors. theta energy: -6.530 Dist. restrs. and SS energy: -17.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -116.024408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.024408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.424408 (E_RNA) where: Base-Base interactions energy: -62.466 where: short stacking energy: -27.792 Base-Backbone interact. energy: -0.000 local terms energy: -31.958627 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -6.734 flat angles C4'-P-C4' energy: -7.184 flat angles P-C4'-P energy: -4.607 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -130.890062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.890062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.290062 (E_RNA) where: Base-Base interactions energy: -70.278 where: short stacking energy: -33.025 Base-Backbone interact. energy: -0.000 local terms energy: -39.011571 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -8.973 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -6.173 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -127.303218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.303218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.703218 (E_RNA) where: Base-Base interactions energy: -74.781 where: short stacking energy: -30.113 Base-Backbone interact. energy: -0.636 local terms energy: -30.285874 where: bonds (distance) C4'-P energy: -6.697 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -5.097 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -4.996 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -125.343979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.343979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.743979 (E_RNA) where: Base-Base interactions energy: -66.839 where: short stacking energy: -34.699 Base-Backbone interact. energy: -0.002 local terms energy: -36.902123 where: bonds (distance) C4'-P energy: -7.968 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -6.807 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: -21.600 (S_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: 79 Temperature: 1.050000 Total energy: -125.144701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.144701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.544701 (E_RNA) where: Base-Base interactions energy: -63.504 where: short stacking energy: -28.769 Base-Backbone interact. energy: -0.684 local terms energy: -39.356624 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -8.306 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -7.594 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -119.752931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.752931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.152931 (E_RNA) where: Base-Base interactions energy: -65.525 where: short stacking energy: -26.480 Base-Backbone interact. energy: -0.611 local terms energy: -32.016878 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.533 flat angles P-C4'-P energy: -3.259 tors. eta vs tors. theta energy: -6.349 Dist. restrs. and SS energy: -21.600 (S_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: 79 Temperature: 1.150000 Total energy: -126.382731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.382731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.782731 (E_RNA) where: Base-Base interactions energy: -72.232 where: short stacking energy: -32.719 Base-Backbone interact. energy: 0.443 local terms energy: -32.994151 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -7.875 flat angles P-C4'-P energy: -3.889 tors. eta vs tors. theta energy: -5.885 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -119.396901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.396901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.796901 (E_RNA) where: Base-Base interactions energy: -65.569 where: short stacking energy: -27.529 Base-Backbone interact. energy: -0.002 local terms energy: -32.225903 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -6.417 flat angles C4'-P-C4' energy: -7.505 flat angles P-C4'-P energy: -3.938 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: -21.600 (S_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: 79 Temperature: 1.250000 Total energy: -119.449425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.449425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.849425 (E_RNA) where: Base-Base interactions energy: -66.650 where: short stacking energy: -26.335 Base-Backbone interact. energy: -0.684 local terms energy: -30.514839 where: bonds (distance) C4'-P energy: -6.202 bonds (distance) P-C4' energy: -5.975 flat angles C4'-P-C4' energy: -8.037 flat angles P-C4'-P energy: -3.896 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -117.858704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.858704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.159557 (E_RNA) where: Base-Base interactions energy: -65.061 where: short stacking energy: -24.582 Base-Backbone interact. energy: -0.000 local terms energy: -33.098313 where: bonds (distance) C4'-P energy: -6.516 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -5.800 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -6.358 Dist. restrs. and SS energy: -19.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -115.689350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.689350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.089350 (E_RNA) where: Base-Base interactions energy: -67.742 where: short stacking energy: -22.673 Base-Backbone interact. energy: -1.033 local terms energy: -25.313412 where: bonds (distance) C4'-P energy: -5.336 bonds (distance) P-C4' energy: -5.908 flat angles C4'-P-C4' energy: -7.447 flat angles P-C4'-P energy: -3.826 tors. eta vs tors. theta energy: -2.796 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -126.881291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.881291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.281291 (E_RNA) where: Base-Base interactions energy: -72.843 where: short stacking energy: -33.316 Base-Backbone interact. energy: -1.017 local terms energy: -31.421258 where: bonds (distance) C4'-P energy: -7.144 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -8.427 flat angles P-C4'-P energy: -2.749 tors. eta vs tors. theta energy: -4.676 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -120.506971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.506971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.906971 (E_RNA) where: Base-Base interactions energy: -68.720 where: short stacking energy: -30.491 Base-Backbone interact. energy: -0.001 local terms energy: -30.186246 where: bonds (distance) C4'-P energy: -7.455 bonds (distance) P-C4' energy: -4.561 flat angles C4'-P-C4' energy: -7.115 flat angles P-C4'-P energy: -4.405 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -124.021314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.021314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.421314 (E_RNA) where: Base-Base interactions energy: -68.811 where: short stacking energy: -31.460 Base-Backbone interact. energy: 1.727 local terms energy: -35.337175 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.763 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -5.343 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -121.149798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.149798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.549798 (E_RNA) where: Base-Base interactions energy: -65.985 where: short stacking energy: -25.931 Base-Backbone interact. energy: -0.003 local terms energy: -33.561565 where: bonds (distance) C4'-P energy: -7.278 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.011 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -6.298 Dist. restrs. and SS energy: -21.600 (S_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: 80 Temperature: 1.100000 Total energy: -120.773288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.773288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.173288 (E_RNA) where: Base-Base interactions energy: -68.582 where: short stacking energy: -33.424 Base-Backbone interact. energy: -0.166 local terms energy: -30.425821 where: bonds (distance) C4'-P energy: -6.735 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.582 flat angles P-C4'-P energy: -1.594 tors. eta vs tors. theta energy: -6.661 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -119.763082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.763082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.459419 (E_RNA) where: Base-Base interactions energy: -69.647 where: short stacking energy: -34.123 Base-Backbone interact. energy: -0.038 local terms energy: -32.774558 where: bonds (distance) C4'-P energy: -5.290 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -7.978 flat angles P-C4'-P energy: -4.355 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: -17.304 (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: 80 Temperature: 1.200000 Total energy: -117.170182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.170182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.570182 (E_RNA) where: Base-Base interactions energy: -64.675 where: short stacking energy: -28.403 Base-Backbone interact. energy: -0.000 local terms energy: -30.894939 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -3.607 flat angles C4'-P-C4' energy: -7.654 flat angles P-C4'-P energy: -3.945 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: -21.600 (S_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: 80 Temperature: 1.250000 Total energy: -118.475156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.475156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.875156 (E_RNA) where: Base-Base interactions energy: -65.825 where: short stacking energy: -28.764 Base-Backbone interact. energy: -0.001 local terms energy: -31.049656 where: bonds (distance) C4'-P energy: -6.457 bonds (distance) P-C4' energy: -2.525 flat angles C4'-P-C4' energy: -8.058 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -7.208 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -108.410263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.410263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.581343 (E_RNA) where: Base-Base interactions energy: -63.662 where: short stacking energy: -28.514 Base-Backbone interact. energy: -0.000 local terms energy: -26.919628 where: bonds (distance) C4'-P energy: -4.403 bonds (distance) P-C4' energy: -5.635 flat angles C4'-P-C4' energy: -5.989 flat angles P-C4'-P energy: -3.810 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: -17.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -111.364964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.364964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.579536 (E_RNA) where: Base-Base interactions energy: -64.980 where: short stacking energy: -28.480 Base-Backbone interact. energy: -0.000 local terms energy: -26.598870 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -7.509 flat angles C4'-P-C4' energy: -4.849 flat angles P-C4'-P energy: -1.304 tors. eta vs tors. theta energy: -5.750 Dist. restrs. and SS energy: -19.785 (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: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -128.309773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.309773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.709773 (E_RNA) where: Base-Base interactions energy: -71.009 where: short stacking energy: -29.848 Base-Backbone interact. energy: -0.006 local terms energy: -35.694024 where: bonds (distance) C4'-P energy: -7.283 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -8.826 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -126.943867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.943867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.343867 (E_RNA) where: Base-Base interactions energy: -70.863 where: short stacking energy: -32.266 Base-Backbone interact. energy: -0.001 local terms energy: -34.480092 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -9.292 flat angles P-C4'-P energy: -3.419 tors. eta vs tors. theta energy: -6.531 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -117.267868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.267868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.845491 (E_RNA) where: Base-Base interactions energy: -77.267 where: short stacking energy: -24.158 Base-Backbone interact. energy: -0.077 local terms energy: -25.501712 where: bonds (distance) C4'-P energy: -1.204 bonds (distance) P-C4' energy: -7.303 flat angles C4'-P-C4' energy: -8.603 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -2.257 Dist. restrs. and SS energy: -14.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -121.839455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.839455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.202968 (E_RNA) where: Base-Base interactions energy: -71.816 where: short stacking energy: -29.292 Base-Backbone interact. energy: -0.002 local terms energy: -30.385124 where: bonds (distance) C4'-P energy: -5.801 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -6.290 flat angles P-C4'-P energy: -4.054 tors. eta vs tors. theta energy: -5.963 Dist. restrs. and SS energy: -19.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -125.324022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.324022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.724022 (E_RNA) where: Base-Base interactions energy: -73.030 where: short stacking energy: -31.264 Base-Backbone interact. energy: -0.621 local terms energy: -30.073345 where: bonds (distance) C4'-P energy: -6.769 bonds (distance) P-C4' energy: -6.885 flat angles C4'-P-C4' energy: -6.519 flat angles P-C4'-P energy: -2.535 tors. eta vs tors. theta energy: -7.366 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -113.048557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.048557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.294118 (E_RNA) where: Base-Base interactions energy: -58.542 where: short stacking energy: -23.631 Base-Backbone interact. energy: -0.000 local terms energy: -34.751527 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -7.557 flat angles C4'-P-C4' energy: -8.623 flat angles P-C4'-P energy: -4.921 tors. eta vs tors. theta energy: -6.526 Dist. restrs. and SS energy: -19.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -117.150103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.150103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.550103 (E_RNA) where: Base-Base interactions energy: -67.433 where: short stacking energy: -23.864 Base-Backbone interact. energy: 0.621 local terms energy: -28.737736 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -7.600 flat angles C4'-P-C4' energy: -6.943 flat angles P-C4'-P energy: -3.304 tors. eta vs tors. theta energy: -4.325 Dist. restrs. and SS energy: -21.600 (S_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: 81 Temperature: 1.250000 Total energy: -116.821232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.821232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.982067 (E_RNA) where: Base-Base interactions energy: -68.018 where: short stacking energy: -30.610 Base-Backbone interact. energy: -0.000 local terms energy: -30.964092 where: bonds (distance) C4'-P energy: -5.237 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -7.882 flat angles P-C4'-P energy: -4.287 tors. eta vs tors. theta energy: -6.912 Dist. restrs. and SS energy: -17.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -112.513895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.513895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.781307 (E_RNA) where: Base-Base interactions energy: -62.704 where: short stacking energy: -31.851 Base-Backbone interact. energy: -0.002 local terms energy: -32.075659 where: bonds (distance) C4'-P energy: -7.353 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -6.236 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -4.707 Dist. restrs. and SS energy: -17.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -112.629960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.629960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.029960 (E_RNA) where: Base-Base interactions energy: -66.935 where: short stacking energy: -25.585 Base-Backbone interact. energy: -0.472 local terms energy: -23.623127 where: bonds (distance) C4'-P energy: -1.316 bonds (distance) P-C4' energy: -7.536 flat angles C4'-P-C4' energy: -5.858 flat angles P-C4'-P energy: -2.532 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -128.699980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.699980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.099980 (E_RNA) where: Base-Base interactions energy: -73.035 where: short stacking energy: -33.636 Base-Backbone interact. energy: -0.122 local terms energy: -33.942783 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -9.041 flat angles C4'-P-C4' energy: -5.729 flat angles P-C4'-P energy: -2.835 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -124.760335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.760335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.160335 (E_RNA) where: Base-Base interactions energy: -69.946 where: short stacking energy: -29.192 Base-Backbone interact. energy: -0.001 local terms energy: -33.213829 where: bonds (distance) C4'-P energy: -5.216 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.820 flat angles P-C4'-P energy: -4.671 tors. eta vs tors. theta energy: -6.867 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -126.439099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.439099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.951500 (E_RNA) where: Base-Base interactions energy: -69.530 where: short stacking energy: -33.199 Base-Backbone interact. energy: -0.000 local terms energy: -37.421075 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -8.041 flat angles P-C4'-P energy: -3.870 tors. eta vs tors. theta energy: -9.227 Dist. restrs. and SS energy: -19.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -124.263571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.263571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.505335 (E_RNA) where: Base-Base interactions energy: -80.008 where: short stacking energy: -24.582 Base-Backbone interact. energy: -0.018 local terms energy: -24.479946 where: bonds (distance) C4'-P energy: -5.999 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -4.929 flat angles P-C4'-P energy: -1.736 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: -19.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -115.173702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.173702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.641844 (E_RNA) where: Base-Base interactions energy: -62.984 where: short stacking energy: -28.635 Base-Backbone interact. energy: -0.006 local terms energy: -32.651991 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -6.849 flat angles C4'-P-C4' energy: -8.143 flat angles P-C4'-P energy: -5.064 tors. eta vs tors. theta energy: -5.356 Dist. restrs. and SS energy: -19.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -119.795813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.795813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.169495 (E_RNA) where: Base-Base interactions energy: -65.415 where: short stacking energy: -28.488 Base-Backbone interact. energy: -0.004 local terms energy: -34.750485 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.600 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -4.951 Dist. restrs. and SS energy: -19.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -118.779988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.779988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.028879 (E_RNA) where: Base-Base interactions energy: -69.155 where: short stacking energy: -31.528 Base-Backbone interact. energy: -0.099 local terms energy: -29.774785 where: bonds (distance) C4'-P energy: -5.766 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -6.339 flat angles P-C4'-P energy: -1.008 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: -19.751 (S_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: 82 Temperature: 1.250000 Total energy: -118.051625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.051625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.451625 (E_RNA) where: Base-Base interactions energy: -67.541 where: short stacking energy: -23.163 Base-Backbone interact. energy: -0.058 local terms energy: -28.853046 where: bonds (distance) C4'-P energy: -4.959 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -4.869 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: -5.509 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -112.838703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.838703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.238703 (E_RNA) where: Base-Base interactions energy: -61.727 where: short stacking energy: -29.270 Base-Backbone interact. energy: -0.004 local terms energy: -29.506911 where: bonds (distance) C4'-P energy: -6.306 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -5.407 flat angles P-C4'-P energy: -5.127 tors. eta vs tors. theta energy: -3.794 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -116.313711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.313711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.713711 (E_RNA) where: Base-Base interactions energy: -66.327 where: short stacking energy: -25.999 Base-Backbone interact. energy: -1.420 local terms energy: -26.966174 where: bonds (distance) C4'-P energy: -4.240 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -5.200 flat angles P-C4'-P energy: -5.045 tors. eta vs tors. theta energy: -5.356 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -127.760291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.760291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.160291 (E_RNA) where: Base-Base interactions energy: -75.996 where: short stacking energy: -32.225 Base-Backbone interact. energy: 0.209 local terms energy: -30.373035 where: bonds (distance) C4'-P energy: -8.722 bonds (distance) P-C4' energy: -7.702 flat angles C4'-P-C4' energy: -8.035 flat angles P-C4'-P energy: -0.048 tors. eta vs tors. theta energy: -5.866 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -124.260498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.260498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.660498 (E_RNA) where: Base-Base interactions energy: -65.978 where: short stacking energy: -28.001 Base-Backbone interact. energy: -0.008 local terms energy: -36.674708 where: bonds (distance) C4'-P energy: -7.571 bonds (distance) P-C4' energy: -8.179 flat angles C4'-P-C4' energy: -7.759 flat angles P-C4'-P energy: -5.128 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -129.923271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.923271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.323271 (E_RNA) where: Base-Base interactions energy: -69.664 where: short stacking energy: -29.298 Base-Backbone interact. energy: -0.907 local terms energy: -37.752030 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.895 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -8.174 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -119.544548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.544548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.820650 (E_RNA) where: Base-Base interactions energy: -70.991 where: short stacking energy: -30.524 Base-Backbone interact. energy: -0.004 local terms energy: -28.824973 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -6.970 flat angles P-C4'-P energy: -3.374 tors. eta vs tors. theta energy: -2.840 Dist. restrs. and SS energy: -19.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -124.227906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.227906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.627906 (E_RNA) where: Base-Base interactions energy: -67.423 where: short stacking energy: -25.792 Base-Backbone interact. energy: -0.000 local terms energy: -35.204518 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -7.109 flat angles C4'-P-C4' energy: -6.819 flat angles P-C4'-P energy: -5.124 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -120.008677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.008677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.408677 (E_RNA) where: Base-Base interactions energy: -71.921 where: short stacking energy: -19.638 Base-Backbone interact. energy: -0.063 local terms energy: -26.423950 where: bonds (distance) C4'-P energy: -6.496 bonds (distance) P-C4' energy: -4.889 flat angles C4'-P-C4' energy: -8.349 flat angles P-C4'-P energy: -3.051 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -123.256798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.256798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.656798 (E_RNA) where: Base-Base interactions energy: -69.961 where: short stacking energy: -31.095 Base-Backbone interact. energy: -0.000 local terms energy: -31.695556 where: bonds (distance) C4'-P energy: -6.751 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -6.572 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: -4.829 Dist. restrs. and SS energy: -21.600 (S_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: 83 Temperature: 1.250000 Total energy: -109.578559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.578559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.978559 (E_RNA) where: Base-Base interactions energy: -60.553 where: short stacking energy: -21.870 Base-Backbone interact. energy: -0.121 local terms energy: -27.304751 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -6.736 flat angles C4'-P-C4' energy: -6.500 flat angles P-C4'-P energy: -2.541 tors. eta vs tors. theta energy: -3.257 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -117.677237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.677237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.241822 (E_RNA) where: Base-Base interactions energy: -62.746 where: short stacking energy: -31.109 Base-Backbone interact. energy: -0.850 local terms energy: -34.645526 where: bonds (distance) C4'-P energy: -5.927 bonds (distance) P-C4' energy: -6.168 flat angles C4'-P-C4' energy: -7.150 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -8.264 Dist. restrs. and SS energy: -19.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -112.747881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.747881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.147881 (E_RNA) where: Base-Base interactions energy: -62.348 where: short stacking energy: -27.425 Base-Backbone interact. energy: -0.826 local terms energy: -27.973856 where: bonds (distance) C4'-P energy: -4.082 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -6.700 flat angles P-C4'-P energy: -4.070 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: -21.600 (S_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: 84 Temperature: 0.900000 Total energy: -126.550796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.550796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.950796 (E_RNA) where: Base-Base interactions energy: -67.518 where: short stacking energy: -26.955 Base-Backbone interact. energy: -0.002 local terms energy: -37.431116 where: bonds (distance) C4'-P energy: -6.496 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -7.404 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -126.727039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.727039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.127039 (E_RNA) where: Base-Base interactions energy: -70.408 where: short stacking energy: -35.026 Base-Backbone interact. energy: -0.004 local terms energy: -34.715574 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.698 flat angles P-C4'-P energy: -2.011 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: -21.600 (S_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: 84 Temperature: 1.000000 Total energy: -122.939479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.939479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.339479 (E_RNA) where: Base-Base interactions energy: -70.416 where: short stacking energy: -29.910 Base-Backbone interact. energy: -0.023 local terms energy: -30.900228 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.045 flat angles P-C4'-P energy: -2.014 tors. eta vs tors. theta energy: -4.318 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -122.225857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.225857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.437563 (E_RNA) where: Base-Base interactions energy: -69.066 where: short stacking energy: -29.474 Base-Backbone interact. energy: -0.000 local terms energy: -33.371146 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -6.569 flat angles C4'-P-C4' energy: -5.394 flat angles P-C4'-P energy: -3.915 tors. eta vs tors. theta energy: -9.603 Dist. restrs. and SS energy: -19.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -126.346348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.346348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.746348 (E_RNA) where: Base-Base interactions energy: -67.733 where: short stacking energy: -30.722 Base-Backbone interact. energy: -1.033 local terms energy: -35.979535 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -6.417 flat angles C4'-P-C4' energy: -8.040 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: -8.067 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -118.098823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.098823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.498823 (E_RNA) where: Base-Base interactions energy: -65.328 where: short stacking energy: -27.863 Base-Backbone interact. energy: -0.001 local terms energy: -31.169840 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -4.969 flat angles P-C4'-P energy: -4.688 tors. eta vs tors. theta energy: -5.632 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -121.481025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.481025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.881025 (E_RNA) where: Base-Base interactions energy: -66.508 where: short stacking energy: -27.632 Base-Backbone interact. energy: -1.139 local terms energy: -32.234167 where: bonds (distance) C4'-P energy: -6.197 bonds (distance) P-C4' energy: -6.844 flat angles C4'-P-C4' energy: -8.614 flat angles P-C4'-P energy: -4.400 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -111.776128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.776128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.523887 (E_RNA) where: Base-Base interactions energy: -63.965 where: short stacking energy: -27.795 Base-Backbone interact. energy: -0.000 local terms energy: -30.558977 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -8.122 flat angles C4'-P-C4' energy: -5.709 flat angles P-C4'-P energy: -3.753 tors. eta vs tors. theta energy: -5.788 Dist. restrs. and SS energy: -17.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -118.189925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.189925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.394755 (E_RNA) where: Base-Base interactions energy: -68.627 where: short stacking energy: -24.176 Base-Backbone interact. energy: -0.165 local terms energy: -29.602543 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -3.846 flat angles C4'-P-C4' energy: -7.626 flat angles P-C4'-P energy: -4.977 tors. eta vs tors. theta energy: -4.634 Dist. restrs. and SS energy: -19.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -111.504613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.504613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.795958 (E_RNA) where: Base-Base interactions energy: -56.852 where: short stacking energy: -27.088 Base-Backbone interact. energy: -0.002 local terms energy: -34.942191 where: bonds (distance) C4'-P energy: -6.904 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -9.073 flat angles P-C4'-P energy: -6.015 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: -19.709 (S_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: 85 Temperature: 0.900000 Total energy: -128.522030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.522030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.733666 (E_RNA) where: Base-Base interactions energy: -73.795 where: short stacking energy: -30.992 Base-Backbone interact. energy: -0.001 local terms energy: -34.937484 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -8.494 flat angles P-C4'-P energy: -2.602 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: -19.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -118.349850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.349850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.559645 (E_RNA) where: Base-Base interactions energy: -63.369 where: short stacking energy: -30.436 Base-Backbone interact. energy: -0.021 local terms energy: -35.169737 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -8.271 flat angles P-C4'-P energy: -4.596 tors. eta vs tors. theta energy: -5.671 Dist. restrs. and SS energy: -19.790 (S_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: 85 Temperature: 1.000000 Total energy: -124.326663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.326663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.726663 (E_RNA) where: Base-Base interactions energy: -69.644 where: short stacking energy: -30.614 Base-Backbone interact. energy: -0.000 local terms energy: -33.082455 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -6.370 flat angles C4'-P-C4' energy: -7.298 flat angles P-C4'-P energy: -4.059 tors. eta vs tors. theta energy: -7.494 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -119.543661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.543661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.790618 (E_RNA) where: Base-Base interactions energy: -66.428 where: short stacking energy: -33.712 Base-Backbone interact. energy: -0.006 local terms energy: -35.356354 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -7.362 flat angles P-C4'-P energy: -3.832 tors. eta vs tors. theta energy: -8.440 Dist. restrs. and SS energy: -17.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -120.336735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.336735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.736735 (E_RNA) where: Base-Base interactions energy: -65.453 where: short stacking energy: -21.171 Base-Backbone interact. energy: -0.603 local terms energy: -32.681316 where: bonds (distance) C4'-P energy: -6.818 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.150 flat angles P-C4'-P energy: -4.974 tors. eta vs tors. theta energy: -5.106 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -114.655762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.655762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.107957 (E_RNA) where: Base-Base interactions energy: -65.830 where: short stacking energy: -32.045 Base-Backbone interact. energy: -0.005 local terms energy: -29.272481 where: bonds (distance) C4'-P energy: -2.885 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -7.322 flat angles P-C4'-P energy: -4.566 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: -19.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -112.769406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.769406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.169406 (E_RNA) where: Base-Base interactions energy: -60.558 where: short stacking energy: -24.425 Base-Backbone interact. energy: -0.419 local terms energy: -30.191766 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -7.792 flat angles P-C4'-P energy: 0.258 tors. eta vs tors. theta energy: -8.014 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -109.587186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.587186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.883666 (E_RNA) where: Base-Base interactions energy: -61.902 where: short stacking energy: -25.848 Base-Backbone interact. energy: -0.081 local terms energy: -27.901446 where: bonds (distance) C4'-P energy: -6.860 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -6.989 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -1.172 Dist. restrs. and SS energy: -19.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -115.669060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.669060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.069060 (E_RNA) where: Base-Base interactions energy: -61.704 where: short stacking energy: -24.993 Base-Backbone interact. energy: -0.394 local terms energy: -31.971380 where: bonds (distance) C4'-P energy: -4.164 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -6.988 flat angles P-C4'-P energy: -5.110 tors. eta vs tors. theta energy: -6.844 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -112.262689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.262689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.662689 (E_RNA) where: Base-Base interactions energy: -57.646 where: short stacking energy: -20.649 Base-Backbone interact. energy: -0.865 local terms energy: -32.151104 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -6.867 flat angles C4'-P-C4' energy: -7.776 flat angles P-C4'-P energy: -2.687 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -122.341173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.341173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.741173 (E_RNA) where: Base-Base interactions energy: -68.321 where: short stacking energy: -26.636 Base-Backbone interact. energy: -0.001 local terms energy: -32.418749 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.798 flat angles P-C4'-P energy: -1.688 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -128.052274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.052274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.452274 (E_RNA) where: Base-Base interactions energy: -73.682 where: short stacking energy: -31.075 Base-Backbone interact. energy: -0.001 local terms energy: -32.769811 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -6.877 flat angles P-C4'-P energy: -3.932 tors. eta vs tors. theta energy: -6.584 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -123.365028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.365028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.765028 (E_RNA) where: Base-Base interactions energy: -67.261 where: short stacking energy: -28.252 Base-Backbone interact. energy: -0.348 local terms energy: -34.156049 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.160 flat angles P-C4'-P energy: -3.472 tors. eta vs tors. theta energy: -6.673 Dist. restrs. and SS energy: -21.600 (S_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: 86 Temperature: 1.050000 Total energy: -122.992793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.992793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.392793 (E_RNA) where: Base-Base interactions energy: -71.147 where: short stacking energy: -29.731 Base-Backbone interact. energy: -0.129 local terms energy: -30.117297 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -4.987 flat angles C4'-P-C4' energy: -6.822 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -6.546 Dist. restrs. and SS energy: -21.600 (S_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: 86 Temperature: 1.100000 Total energy: -114.582061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.582061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.982061 (E_RNA) where: Base-Base interactions energy: -58.807 where: short stacking energy: -28.962 Base-Backbone interact. energy: -0.014 local terms energy: -34.161023 where: bonds (distance) C4'-P energy: -7.438 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -7.545 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -4.521 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -122.184025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.184025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.584025 (E_RNA) where: Base-Base interactions energy: -64.212 where: short stacking energy: -25.545 Base-Backbone interact. energy: -0.001 local terms energy: -36.371421 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.830 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -7.523 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -117.097371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.097371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.497371 (E_RNA) where: Base-Base interactions energy: -61.524 where: short stacking energy: -27.362 Base-Backbone interact. energy: -0.001 local terms energy: -33.972331 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -8.109 flat angles C4'-P-C4' energy: -7.995 flat angles P-C4'-P energy: -4.571 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -120.072968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.072968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.472968 (E_RNA) where: Base-Base interactions energy: -67.948 where: short stacking energy: -27.785 Base-Backbone interact. energy: -0.004 local terms energy: -30.520976 where: bonds (distance) C4'-P energy: -6.284 bonds (distance) P-C4' energy: -8.256 flat angles C4'-P-C4' energy: -7.443 flat angles P-C4'-P energy: -0.712 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -115.225863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.225863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.625863 (E_RNA) where: Base-Base interactions energy: -64.417 where: short stacking energy: -31.355 Base-Backbone interact. energy: -0.000 local terms energy: -29.208348 where: bonds (distance) C4'-P energy: -3.932 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -6.476 flat angles P-C4'-P energy: -2.474 tors. eta vs tors. theta energy: -7.712 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -109.718161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.718161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.118161 (E_RNA) where: Base-Base interactions energy: -57.602 where: short stacking energy: -29.483 Base-Backbone interact. energy: -0.032 local terms energy: -30.484297 where: bonds (distance) C4'-P energy: -6.641 bonds (distance) P-C4' energy: -5.622 flat angles C4'-P-C4' energy: -6.734 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -5.376 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -127.352563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.352563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.752563 (E_RNA) where: Base-Base interactions energy: -70.892 where: short stacking energy: -30.562 Base-Backbone interact. energy: -0.240 local terms energy: -34.620788 where: bonds (distance) C4'-P energy: -5.990 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -5.736 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -8.297 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -124.681784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.681784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.932099 (E_RNA) where: Base-Base interactions energy: -70.760 where: short stacking energy: -29.305 Base-Backbone interact. energy: -0.001 local terms energy: -34.170979 where: bonds (distance) C4'-P energy: -6.105 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -7.356 flat angles P-C4'-P energy: -4.176 tors. eta vs tors. theta energy: -8.366 Dist. restrs. and SS energy: -19.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -125.607941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.607941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.007941 (E_RNA) where: Base-Base interactions energy: -67.287 where: short stacking energy: -30.413 Base-Backbone interact. energy: 0.245 local terms energy: -36.966051 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.970 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: -5.691 Dist. restrs. and SS energy: -21.600 (S_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: 87 Temperature: 1.050000 Total energy: -127.505070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.505070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.905070 (E_RNA) where: Base-Base interactions energy: -71.711 where: short stacking energy: -32.918 Base-Backbone interact. energy: -0.218 local terms energy: -33.975741 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -6.829 flat angles C4'-P-C4' energy: -8.039 flat angles P-C4'-P energy: -4.174 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -115.722407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.722407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.122407 (E_RNA) where: Base-Base interactions energy: -63.769 where: short stacking energy: -28.273 Base-Backbone interact. energy: -0.013 local terms energy: -30.339983 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -5.779 flat angles P-C4'-P energy: -4.433 tors. eta vs tors. theta energy: -4.684 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -117.925039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.925039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.237348 (E_RNA) where: Base-Base interactions energy: -71.194 where: short stacking energy: -31.777 Base-Backbone interact. energy: 0.379 local terms energy: -27.422456 where: bonds (distance) C4'-P energy: -5.812 bonds (distance) P-C4' energy: -5.097 flat angles C4'-P-C4' energy: -6.168 flat angles P-C4'-P energy: -5.133 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: -19.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -117.485674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.485674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.885674 (E_RNA) where: Base-Base interactions energy: -67.527 where: short stacking energy: -23.207 Base-Backbone interact. energy: -0.418 local terms energy: -27.940929 where: bonds (distance) C4'-P energy: -4.852 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -6.564 flat angles P-C4'-P energy: -1.639 tors. eta vs tors. theta energy: -7.532 Dist. restrs. and SS energy: -21.600 (S_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: 87 Temperature: 1.250000 Total energy: -108.344070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.344070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.576644 (E_RNA) where: Base-Base interactions energy: -61.311 where: short stacking energy: -25.249 Base-Backbone interact. energy: -0.071 local terms energy: -27.194741 where: bonds (distance) C4'-P energy: -7.265 bonds (distance) P-C4' energy: -6.557 flat angles C4'-P-C4' energy: -6.019 flat angles P-C4'-P energy: -1.076 tors. eta vs tors. theta energy: -6.277 Dist. restrs. and SS energy: -19.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -108.721071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.721071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.931825 (E_RNA) where: Base-Base interactions energy: -60.310 where: short stacking energy: -28.243 Base-Backbone interact. energy: -1.181 local terms energy: -27.440472 where: bonds (distance) C4'-P energy: -3.846 bonds (distance) P-C4' energy: -6.247 flat angles C4'-P-C4' energy: -7.407 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -5.788 Dist. restrs. and SS energy: -19.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -115.255929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.255929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.655929 (E_RNA) where: Base-Base interactions energy: -68.555 where: short stacking energy: -28.591 Base-Backbone interact. energy: -0.001 local terms energy: -25.100584 where: bonds (distance) C4'-P energy: -1.940 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -8.797 flat angles P-C4'-P energy: -1.613 tors. eta vs tors. theta energy: -5.008 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -126.280014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.280014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.680014 (E_RNA) where: Base-Base interactions energy: -69.022 where: short stacking energy: -31.310 Base-Backbone interact. energy: -0.001 local terms energy: -35.657444 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -7.210 flat angles P-C4'-P energy: -2.372 tors. eta vs tors. theta energy: -9.674 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -127.770437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.770437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.170437 (E_RNA) where: Base-Base interactions energy: -70.147 where: short stacking energy: -35.416 Base-Backbone interact. energy: -0.193 local terms energy: -35.830450 where: bonds (distance) C4'-P energy: -8.407 bonds (distance) P-C4' energy: -6.901 flat angles C4'-P-C4' energy: -7.618 flat angles P-C4'-P energy: -5.351 tors. eta vs tors. theta energy: -7.553 Dist. restrs. and SS energy: -21.600 (S_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: 88 Temperature: 1.000000 Total energy: -122.951733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.951733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.716021 (E_RNA) where: Base-Base interactions energy: -66.212 where: short stacking energy: -31.870 Base-Backbone interact. energy: -2.334 local terms energy: -37.169872 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -7.022 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -7.941 Dist. restrs. and SS energy: -17.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -123.070907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.070907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.470907 (E_RNA) where: Base-Base interactions energy: -64.052 where: short stacking energy: -28.612 Base-Backbone interact. energy: -0.000 local terms energy: -37.419262 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -8.120 flat angles P-C4'-P energy: -3.969 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -119.772868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.772868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.172868 (E_RNA) where: Base-Base interactions energy: -65.833 where: short stacking energy: -22.748 Base-Backbone interact. energy: -0.518 local terms energy: -31.821865 where: bonds (distance) C4'-P energy: -5.928 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -6.525 flat angles P-C4'-P energy: -5.112 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -117.285852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.285852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.570299 (E_RNA) where: Base-Base interactions energy: -66.793 where: short stacking energy: -32.899 Base-Backbone interact. energy: -0.036 local terms energy: -30.741679 where: bonds (distance) C4'-P energy: -6.462 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -6.699 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -4.243 Dist. restrs. and SS energy: -19.716 (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: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -118.912031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.912031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.312031 (E_RNA) where: Base-Base interactions energy: -64.633 where: short stacking energy: -28.423 Base-Backbone interact. energy: -0.038 local terms energy: -32.640471 where: bonds (distance) C4'-P energy: -6.070 bonds (distance) P-C4' energy: -7.456 flat angles C4'-P-C4' energy: -7.549 flat angles P-C4'-P energy: -4.981 tors. eta vs tors. theta energy: -6.584 Dist. restrs. and SS energy: -21.600 (S_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: 1.250000 Total energy: -120.659371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.659371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.866364 (E_RNA) where: Base-Base interactions energy: -66.844 where: short stacking energy: -29.082 Base-Backbone interact. energy: -0.003 local terms energy: -34.019611 where: bonds (distance) C4'-P energy: -6.881 bonds (distance) P-C4' energy: -8.767 flat angles C4'-P-C4' energy: -8.186 flat angles P-C4'-P energy: -3.658 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: -19.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -112.097892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.097892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.329395 (E_RNA) where: Base-Base interactions energy: -61.814 where: short stacking energy: -23.715 Base-Backbone interact. energy: 0.286 local terms energy: -30.801289 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -6.292 flat angles P-C4'-P energy: -4.253 tors. eta vs tors. theta energy: -4.449 Dist. restrs. and SS energy: -19.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -111.867659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.867659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.267659 (E_RNA) where: Base-Base interactions energy: -62.324 where: short stacking energy: -24.211 Base-Backbone interact. energy: -0.043 local terms energy: -27.901107 where: bonds (distance) C4'-P energy: -5.411 bonds (distance) P-C4' energy: -7.439 flat angles C4'-P-C4' energy: -7.758 flat angles P-C4'-P energy: -1.697 tors. eta vs tors. theta energy: -5.597 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -125.243509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.243509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.643509 (E_RNA) where: Base-Base interactions energy: -74.528 where: short stacking energy: -27.720 Base-Backbone interact. energy: -0.113 local terms energy: -29.001998 where: bonds (distance) C4'-P energy: -6.078 bonds (distance) P-C4' energy: -6.597 flat angles C4'-P-C4' energy: -9.241 flat angles P-C4'-P energy: -0.126 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: -21.600 (S_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: 89 Temperature: 0.950000 Total energy: -126.071078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.071078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.758556 (E_RNA) where: Base-Base interactions energy: -70.698 where: short stacking energy: -32.174 Base-Backbone interact. energy: -0.000 local terms energy: -36.060188 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: -8.411 flat angles P-C4'-P energy: -2.860 tors. eta vs tors. theta energy: -9.303 Dist. restrs. and SS energy: -19.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -124.953621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.953621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.353621 (E_RNA) where: Base-Base interactions energy: -69.124 where: short stacking energy: -27.775 Base-Backbone interact. energy: -0.000 local terms energy: -34.229760 where: bonds (distance) C4'-P energy: -5.679 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -8.175 flat angles P-C4'-P energy: -3.907 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: -21.600 (S_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: 89 Temperature: 1.050000 Total energy: -122.571612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.571612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.919586 (E_RNA) where: Base-Base interactions energy: -67.387 where: short stacking energy: -25.942 Base-Backbone interact. energy: -0.001 local terms energy: -35.531320 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -8.723 flat angles P-C4'-P energy: -4.776 tors. eta vs tors. theta energy: -6.071 Dist. restrs. and SS energy: -19.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -128.197435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.197435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.597435 (E_RNA) where: Base-Base interactions energy: -72.485 where: short stacking energy: -32.507 Base-Backbone interact. energy: -0.001 local terms energy: -34.111947 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -6.888 flat angles C4'-P-C4' energy: -6.022 flat angles P-C4'-P energy: -3.725 tors. eta vs tors. theta energy: -9.517 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -115.129014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.129014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.599697 (E_RNA) where: Base-Base interactions energy: -60.886 where: short stacking energy: -31.064 Base-Backbone interact. energy: -0.001 local terms energy: -34.712991 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -5.523 flat angles P-C4'-P energy: -3.864 tors. eta vs tors. theta energy: -9.487 Dist. restrs. and SS energy: -19.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -114.088611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.088611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.488611 (E_RNA) where: Base-Base interactions energy: -56.974 where: short stacking energy: -29.360 Base-Backbone interact. energy: -0.005 local terms energy: -35.509604 where: bonds (distance) C4'-P energy: -7.162 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.456 flat angles P-C4'-P energy: -5.917 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -117.345734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.345734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.745734 (E_RNA) where: Base-Base interactions energy: -59.722 where: short stacking energy: -21.395 Base-Backbone interact. energy: -0.001 local terms energy: -36.022909 where: bonds (distance) C4'-P energy: -6.710 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -8.953 flat angles P-C4'-P energy: -5.858 tors. eta vs tors. theta energy: -5.154 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -115.599713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.599713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.999713 (E_RNA) where: Base-Base interactions energy: -64.061 where: short stacking energy: -21.841 Base-Backbone interact. energy: -0.017 local terms energy: -29.921878 where: bonds (distance) C4'-P energy: -6.488 bonds (distance) P-C4' energy: -6.459 flat angles C4'-P-C4' energy: -5.439 flat angles P-C4'-P energy: -4.034 tors. eta vs tors. theta energy: -7.503 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -108.935913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.935913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.335913 (E_RNA) where: Base-Base interactions energy: -61.224 where: short stacking energy: -24.180 Base-Backbone interact. energy: -0.004 local terms energy: -26.107934 where: bonds (distance) C4'-P energy: -5.092 bonds (distance) P-C4' energy: -8.218 flat angles C4'-P-C4' energy: -7.776 flat angles P-C4'-P energy: -3.012 tors. eta vs tors. theta energy: -2.011 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -127.602823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.602823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.002823 (E_RNA) where: Base-Base interactions energy: -69.188 where: short stacking energy: -28.911 Base-Backbone interact. energy: -0.000 local terms energy: -36.814199 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -6.381 flat angles P-C4'-P energy: -3.043 tors. eta vs tors. theta energy: -9.875 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -126.717797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.717797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.948545 (E_RNA) where: Base-Base interactions energy: -73.085 where: short stacking energy: -29.806 Base-Backbone interact. energy: -0.000 local terms energy: -33.863633 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.294 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -5.678 Dist. restrs. and SS energy: -19.769 (S_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: 90 Temperature: 1.000000 Total energy: -128.492355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.492355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.892355 (E_RNA) where: Base-Base interactions energy: -69.449 where: short stacking energy: -26.475 Base-Backbone interact. energy: -0.001 local terms energy: -37.441523 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -6.103 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: -21.600 (S_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: 90 Temperature: 1.050000 Total energy: -123.728387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.728387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.128387 (E_RNA) where: Base-Base interactions energy: -67.143 where: short stacking energy: -27.998 Base-Backbone interact. energy: -1.054 local terms energy: -33.931600 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.818 flat angles C4'-P-C4' energy: -8.284 flat angles P-C4'-P energy: -3.902 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.100000 Total energy: -121.379934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.379934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.779934 (E_RNA) where: Base-Base interactions energy: -72.052 where: short stacking energy: -29.904 Base-Backbone interact. energy: -0.005 local terms energy: -27.722801 where: bonds (distance) C4'-P energy: -5.820 bonds (distance) P-C4' energy: -7.986 flat angles C4'-P-C4' energy: -3.622 flat angles P-C4'-P energy: -4.664 tors. eta vs tors. theta energy: -5.631 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -119.980951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.980951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.249895 (E_RNA) where: Base-Base interactions energy: -66.663 where: short stacking energy: -32.539 Base-Backbone interact. energy: -0.000 local terms energy: -33.586870 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -8.311 flat angles P-C4'-P energy: -1.904 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: -19.731 (S_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: 1.200000 Total energy: -117.756730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.756730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.156730 (E_RNA) where: Base-Base interactions energy: -66.065 where: short stacking energy: -24.597 Base-Backbone interact. energy: -0.273 local terms energy: -29.818396 where: bonds (distance) C4'-P energy: -5.253 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -7.302 flat angles P-C4'-P energy: -2.165 tors. eta vs tors. theta energy: -6.042 Dist. restrs. and SS energy: -21.600 (S_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: 90 Temperature: 1.250000 Total energy: -110.664305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.664305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.927468 (E_RNA) where: Base-Base interactions energy: -61.172 where: short stacking energy: -27.808 Base-Backbone interact. energy: 0.108 local terms energy: -29.862734 where: bonds (distance) C4'-P energy: -4.323 bonds (distance) P-C4' energy: -6.837 flat angles C4'-P-C4' energy: -7.265 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -4.829 Dist. restrs. and SS energy: -19.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -118.712183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.712183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.112183 (E_RNA) where: Base-Base interactions energy: -65.560 where: short stacking energy: -29.144 Base-Backbone interact. energy: -0.380 local terms energy: -31.172276 where: bonds (distance) C4'-P energy: -5.572 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -6.117 flat angles P-C4'-P energy: -4.897 tors. eta vs tors. theta energy: -6.873 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -112.615126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.615126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.015126 (E_RNA) where: Base-Base interactions energy: -59.342 where: short stacking energy: -28.637 Base-Backbone interact. energy: 0.082 local terms energy: -31.755112 where: bonds (distance) C4'-P energy: -5.216 bonds (distance) P-C4' energy: -9.032 flat angles C4'-P-C4' energy: -8.021 flat angles P-C4'-P energy: -4.914 tors. eta vs tors. theta energy: -4.573 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -127.006565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.006565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.406565 (E_RNA) where: Base-Base interactions energy: -70.593 where: short stacking energy: -29.030 Base-Backbone interact. energy: -0.005 local terms energy: -34.809414 where: bonds (distance) C4'-P energy: -7.579 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -8.919 flat angles P-C4'-P energy: -5.089 tors. eta vs tors. theta energy: -5.047 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -127.975384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.975384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.375384 (E_RNA) where: Base-Base interactions energy: -71.642 where: short stacking energy: -28.741 Base-Backbone interact. energy: -0.000 local terms energy: -34.733185 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -7.421 flat angles P-C4'-P energy: -3.478 tors. eta vs tors. theta energy: -8.098 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -126.655844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.655844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.055844 (E_RNA) where: Base-Base interactions energy: -75.718 where: short stacking energy: -33.565 Base-Backbone interact. energy: -0.000 local terms energy: -29.337930 where: bonds (distance) C4'-P energy: -6.077 bonds (distance) P-C4' energy: -5.503 flat angles C4'-P-C4' energy: -5.170 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -120.816130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.816130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.216130 (E_RNA) where: Base-Base interactions energy: -63.914 where: short stacking energy: -25.706 Base-Backbone interact. energy: -0.002 local terms energy: -35.300099 where: bonds (distance) C4'-P energy: -5.028 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -7.418 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -7.800 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -120.393498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.393498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.793498 (E_RNA) where: Base-Base interactions energy: -67.935 where: short stacking energy: -32.263 Base-Backbone interact. energy: 0.413 local terms energy: -31.271435 where: bonds (distance) C4'-P energy: -6.566 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -4.681 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: -21.600 (S_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: 91 Temperature: 1.150000 Total energy: -123.727893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.727893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.127893 (E_RNA) where: Base-Base interactions energy: -68.075 where: short stacking energy: -31.766 Base-Backbone interact. energy: -1.054 local terms energy: -32.998979 where: bonds (distance) C4'-P energy: -5.217 bonds (distance) P-C4' energy: -6.659 flat angles C4'-P-C4' energy: -8.587 flat angles P-C4'-P energy: -3.197 tors. eta vs tors. theta energy: -9.338 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -109.827145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.827145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.446550 (E_RNA) where: Base-Base interactions energy: -61.971 where: short stacking energy: -30.381 Base-Backbone interact. energy: -0.492 local terms energy: -27.983439 where: bonds (distance) C4'-P energy: -5.728 bonds (distance) P-C4' energy: -5.054 flat angles C4'-P-C4' energy: -5.804 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: -19.381 (S_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: 91 Temperature: 1.250000 Total energy: -114.220126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.220126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.620126 (E_RNA) where: Base-Base interactions energy: -59.203 where: short stacking energy: -24.790 Base-Backbone interact. energy: -0.044 local terms energy: -33.373104 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -6.458 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -4.755 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -106.777401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.777401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.177401 (E_RNA) where: Base-Base interactions energy: -58.118 where: short stacking energy: -19.506 Base-Backbone interact. energy: -1.325 local terms energy: -25.734620 where: bonds (distance) C4'-P energy: -4.984 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -7.724 flat angles P-C4'-P energy: -5.448 tors. eta vs tors. theta energy: 2.009 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -115.881696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.881696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.900628 (E_RNA) where: Base-Base interactions energy: -61.626 where: short stacking energy: -30.656 Base-Backbone interact. energy: -0.000 local terms energy: -36.274155 where: bonds (distance) C4'-P energy: -5.792 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -6.732 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: -17.981 (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: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -128.155082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.155082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.402825 (E_RNA) where: Base-Base interactions energy: -77.067 where: short stacking energy: -20.875 Base-Backbone interact. energy: -0.016 local terms energy: -31.319552 where: bonds (distance) C4'-P energy: -6.661 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.892 flat angles P-C4'-P energy: -4.673 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: -19.752 (S_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: 92 Temperature: 0.950000 Total energy: -127.163260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.163260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.563260 (E_RNA) where: Base-Base interactions energy: -67.039 where: short stacking energy: -32.158 Base-Backbone interact. energy: -0.393 local terms energy: -38.131330 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -8.527 flat angles P-C4'-P energy: -4.900 tors. eta vs tors. theta energy: -7.135 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -127.043161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.043161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.443161 (E_RNA) where: Base-Base interactions energy: -66.923 where: short stacking energy: -29.231 Base-Backbone interact. energy: -0.003 local terms energy: -38.517553 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -8.164 flat angles P-C4'-P energy: -5.164 tors. eta vs tors. theta energy: -8.841 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -129.735900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.735900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.135900 (E_RNA) where: Base-Base interactions energy: -69.522 where: short stacking energy: -29.883 Base-Backbone interact. energy: -0.684 local terms energy: -37.929415 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -9.252 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: -5.137 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -117.903188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.903188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.303188 (E_RNA) where: Base-Base interactions energy: -67.149 where: short stacking energy: -27.675 Base-Backbone interact. energy: -0.001 local terms energy: -29.153471 where: bonds (distance) C4'-P energy: -6.479 bonds (distance) P-C4' energy: -6.192 flat angles C4'-P-C4' energy: -7.585 flat angles P-C4'-P energy: -2.772 tors. eta vs tors. theta energy: -6.126 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -127.412566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.412566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.812566 (E_RNA) where: Base-Base interactions energy: -73.155 where: short stacking energy: -31.557 Base-Backbone interact. energy: -0.867 local terms energy: -31.790988 where: bonds (distance) C4'-P energy: -4.686 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -9.447 flat angles P-C4'-P energy: -3.427 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: -21.600 (S_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: 92 Temperature: 1.200000 Total energy: -112.287762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.287762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.687762 (E_RNA) where: Base-Base interactions energy: -65.372 where: short stacking energy: -28.364 Base-Backbone interact. energy: -0.001 local terms energy: -25.314844 where: bonds (distance) C4'-P energy: -4.860 bonds (distance) P-C4' energy: -6.994 flat angles C4'-P-C4' energy: -5.819 flat angles P-C4'-P energy: -1.152 tors. eta vs tors. theta energy: -6.490 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -110.636932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.636932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.391538 (E_RNA) where: Base-Base interactions energy: -61.275 where: short stacking energy: -28.334 Base-Backbone interact. energy: -0.032 local terms energy: -34.085001 where: bonds (distance) C4'-P energy: -6.024 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -9.001 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: -15.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -112.045012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.045012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.445012 (E_RNA) where: Base-Base interactions energy: -61.864 where: short stacking energy: -25.612 Base-Backbone interact. energy: -0.353 local terms energy: -28.228030 where: bonds (distance) C4'-P energy: -3.448 bonds (distance) P-C4' energy: -4.054 flat angles C4'-P-C4' energy: -7.433 flat angles P-C4'-P energy: -5.264 tors. eta vs tors. theta energy: -8.030 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -102.592146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.592146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.635325 (E_RNA) where: Base-Base interactions energy: -62.119 where: short stacking energy: -30.472 Base-Backbone interact. energy: -0.324 local terms energy: -26.192794 where: bonds (distance) C4'-P energy: -5.233 bonds (distance) P-C4' energy: -7.234 flat angles C4'-P-C4' energy: -7.717 flat angles P-C4'-P energy: -4.620 tors. eta vs tors. theta energy: -1.389 Dist. restrs. and SS energy: -13.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -128.936749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.936749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.550665 (E_RNA) where: Base-Base interactions energy: -72.719 where: short stacking energy: -31.168 Base-Backbone interact. energy: -0.010 local terms energy: -36.820858 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.897 flat angles P-C4'-P energy: -4.453 tors. eta vs tors. theta energy: -6.869 Dist. restrs. and SS energy: -19.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -128.297327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.297327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.697327 (E_RNA) where: Base-Base interactions energy: -78.158 where: short stacking energy: -28.595 Base-Backbone interact. energy: -0.001 local terms energy: -28.538196 where: bonds (distance) C4'-P energy: -5.092 bonds (distance) P-C4' energy: -7.082 flat angles C4'-P-C4' energy: -6.668 flat angles P-C4'-P energy: -3.796 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: -21.600 (S_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: 93 Temperature: 1.000000 Total energy: -128.009931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.009931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.409931 (E_RNA) where: Base-Base interactions energy: -72.783 where: short stacking energy: -29.309 Base-Backbone interact. energy: -0.000 local terms energy: -33.626658 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.262 flat angles P-C4'-P energy: -2.540 tors. eta vs tors. theta energy: -7.907 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -123.283021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.283021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.505224 (E_RNA) where: Base-Base interactions energy: -71.279 where: short stacking energy: -34.084 Base-Backbone interact. energy: -0.001 local terms energy: -32.226001 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -5.369 flat angles P-C4'-P energy: -3.941 tors. eta vs tors. theta energy: -6.797 Dist. restrs. and SS energy: -19.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -119.895458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.895458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.120571 (E_RNA) where: Base-Base interactions energy: -68.077 where: short stacking energy: -33.184 Base-Backbone interact. energy: -0.012 local terms energy: -32.031565 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -6.968 flat angles P-C4'-P energy: -2.844 tors. eta vs tors. theta energy: -4.861 Dist. restrs. and SS energy: -19.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -121.800673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.800673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.200673 (E_RNA) where: Base-Base interactions energy: -68.289 where: short stacking energy: -35.098 Base-Backbone interact. energy: -0.000 local terms energy: -31.911668 where: bonds (distance) C4'-P energy: -6.719 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.497 flat angles P-C4'-P energy: -2.427 tors. eta vs tors. theta energy: -6.635 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -116.317919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.317919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.709204 (E_RNA) where: Base-Base interactions energy: -62.829 where: short stacking energy: -27.057 Base-Backbone interact. energy: -0.000 local terms energy: -33.880297 where: bonds (distance) C4'-P energy: -5.613 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.052 flat angles P-C4'-P energy: -4.161 tors. eta vs tors. theta energy: -7.393 Dist. restrs. and SS energy: -19.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -122.819784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.819784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.219784 (E_RNA) where: Base-Base interactions energy: -67.841 where: short stacking energy: -31.028 Base-Backbone interact. energy: -1.053 local terms energy: -32.325171 where: bonds (distance) C4'-P energy: -6.028 bonds (distance) P-C4' energy: -6.854 flat angles C4'-P-C4' energy: -7.155 flat angles P-C4'-P energy: -3.946 tors. eta vs tors. theta energy: -8.342 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -114.283652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.283652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.683652 (E_RNA) where: Base-Base interactions energy: -60.895 where: short stacking energy: -21.933 Base-Backbone interact. energy: -0.002 local terms energy: -31.786621 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -6.543 flat angles C4'-P-C4' energy: -7.488 flat angles P-C4'-P energy: -2.075 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -109.098347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.098347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.381567 (E_RNA) where: Base-Base interactions energy: -60.730 where: short stacking energy: -23.592 Base-Backbone interact. energy: 0.933 local terms energy: -29.584153 where: bonds (distance) C4'-P energy: -7.667 bonds (distance) P-C4' energy: -8.280 flat angles C4'-P-C4' energy: -6.099 flat angles P-C4'-P energy: -4.945 tors. eta vs tors. theta energy: -2.593 Dist. restrs. and SS energy: -19.717 (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: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -134.744275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.744275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.144275 (E_RNA) where: Base-Base interactions energy: -73.313 where: short stacking energy: -31.374 Base-Backbone interact. energy: -0.448 local terms energy: -39.384004 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -8.502 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: -8.267 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -124.496655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.496655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.823541 (E_RNA) where: Base-Base interactions energy: -69.598 where: short stacking energy: -27.742 Base-Backbone interact. energy: -0.000 local terms energy: -35.225532 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -7.990 flat angles P-C4'-P energy: -3.433 tors. eta vs tors. theta energy: -5.737 Dist. restrs. and SS energy: -19.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -125.633649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.633649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.033649 (E_RNA) where: Base-Base interactions energy: -68.959 where: short stacking energy: -27.947 Base-Backbone interact. energy: -0.914 local terms energy: -34.160814 where: bonds (distance) C4'-P energy: -6.301 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -7.494 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: -5.194 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -124.829414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.829414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.229414 (E_RNA) where: Base-Base interactions energy: -69.955 where: short stacking energy: -28.233 Base-Backbone interact. energy: -0.003 local terms energy: -33.271573 where: bonds (distance) C4'-P energy: -6.573 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.780 flat angles P-C4'-P energy: -3.239 tors. eta vs tors. theta energy: -7.250 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -123.254308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.254308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.654308 (E_RNA) where: Base-Base interactions energy: -67.084 where: short stacking energy: -28.951 Base-Backbone interact. energy: -0.722 local terms energy: -33.848765 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -6.261 flat angles C4'-P-C4' energy: -7.663 flat angles P-C4'-P energy: -4.495 tors. eta vs tors. theta energy: -7.291 Dist. restrs. and SS energy: -21.600 (S_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: 94 Temperature: 1.150000 Total energy: -119.846667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.846667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.246667 (E_RNA) where: Base-Base interactions energy: -66.510 where: short stacking energy: -30.983 Base-Backbone interact. energy: -0.354 local terms energy: -31.382865 where: bonds (distance) C4'-P energy: -6.925 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.268 flat angles P-C4'-P energy: -1.197 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -120.098294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.098294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.498294 (E_RNA) where: Base-Base interactions energy: -64.807 where: short stacking energy: -25.246 Base-Backbone interact. energy: -0.091 local terms energy: -33.599917 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.854 flat angles P-C4'-P energy: -1.507 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: -21.600 (S_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: 94 Temperature: 1.250000 Total energy: -106.865269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.865269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.052372 (E_RNA) where: Base-Base interactions energy: -57.922 where: short stacking energy: -26.862 Base-Backbone interact. energy: -0.000 local terms energy: -31.129761 where: bonds (distance) C4'-P energy: -6.548 bonds (distance) P-C4' energy: -6.937 flat angles C4'-P-C4' energy: -6.186 flat angles P-C4'-P energy: -4.163 tors. eta vs tors. theta energy: -7.296 Dist. restrs. and SS energy: -17.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -102.221941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.221941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.618389 (E_RNA) where: Base-Base interactions energy: -54.100 where: short stacking energy: -24.874 Base-Backbone interact. energy: 0.612 local terms energy: -29.129725 where: bonds (distance) C4'-P energy: -5.245 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -5.624 flat angles P-C4'-P energy: -4.974 tors. eta vs tors. theta energy: -3.988 Dist. restrs. and SS energy: -19.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -117.253128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.253128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.653128 (E_RNA) where: Base-Base interactions energy: -65.294 where: short stacking energy: -29.433 Base-Backbone interact. energy: -0.000 local terms energy: -30.358721 where: bonds (distance) C4'-P energy: -4.479 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -6.993 flat angles P-C4'-P energy: -4.196 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: -21.600 (S_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: 95 Temperature: 0.900000 Total energy: -130.935050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.935050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.335050 (E_RNA) where: Base-Base interactions energy: -74.693 where: short stacking energy: -30.568 Base-Backbone interact. energy: -1.182 local terms energy: -33.460281 where: bonds (distance) C4'-P energy: -5.858 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -6.540 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -124.780335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.780335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.180335 (E_RNA) where: Base-Base interactions energy: -69.315 where: short stacking energy: -25.977 Base-Backbone interact. energy: -1.337 local terms energy: -32.528693 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -6.776 flat angles C4'-P-C4' energy: -6.310 flat angles P-C4'-P energy: -5.142 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: -21.600 (S_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: 95 Temperature: 1.000000 Total energy: -124.220309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.220309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.620309 (E_RNA) where: Base-Base interactions energy: -67.764 where: short stacking energy: -29.992 Base-Backbone interact. energy: -0.004 local terms energy: -34.851981 where: bonds (distance) C4'-P energy: -6.245 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -8.516 flat angles P-C4'-P energy: -2.157 tors. eta vs tors. theta energy: -8.358 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -121.229957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.229957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.629957 (E_RNA) where: Base-Base interactions energy: -67.916 where: short stacking energy: -24.802 Base-Backbone interact. energy: 0.093 local terms energy: -31.806707 where: bonds (distance) C4'-P energy: -6.685 bonds (distance) P-C4' energy: -7.870 flat angles C4'-P-C4' energy: -7.165 flat angles P-C4'-P energy: -3.707 tors. eta vs tors. theta energy: -6.379 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -118.519856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.519856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.919856 (E_RNA) where: Base-Base interactions energy: -64.568 where: short stacking energy: -26.206 Base-Backbone interact. energy: -0.000 local terms energy: -32.351967 where: bonds (distance) C4'-P energy: -7.029 bonds (distance) P-C4' energy: -6.830 flat angles C4'-P-C4' energy: -7.390 flat angles P-C4'-P energy: -4.561 tors. eta vs tors. theta energy: -6.542 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -122.699997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.699997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.099997 (E_RNA) where: Base-Base interactions energy: -69.233 where: short stacking energy: -29.680 Base-Backbone interact. energy: -0.000 local terms energy: -31.866205 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -7.978 flat angles P-C4'-P energy: -1.672 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: -21.600 (S_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: 95 Temperature: 1.200000 Total energy: -120.366121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.366121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.766121 (E_RNA) where: Base-Base interactions energy: -64.384 where: short stacking energy: -31.146 Base-Backbone interact. energy: -0.000 local terms energy: -34.381670 where: bonds (distance) C4'-P energy: -4.811 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -5.695 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -8.500 Dist. restrs. and SS energy: -21.600 (S_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: 95 Temperature: 1.250000 Total energy: -113.858089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.858089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.218866 (E_RNA) where: Base-Base interactions energy: -70.184 where: short stacking energy: -31.247 Base-Backbone interact. energy: -0.005 local terms energy: -24.029517 where: bonds (distance) C4'-P energy: -4.988 bonds (distance) P-C4' energy: -6.014 flat angles C4'-P-C4' energy: -3.353 flat angles P-C4'-P energy: -4.323 tors. eta vs tors. theta energy: -5.352 Dist. restrs. and SS energy: -19.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -109.094468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.094468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.494468 (E_RNA) where: Base-Base interactions energy: -64.358 where: short stacking energy: -25.673 Base-Backbone interact. energy: -0.239 local terms energy: -22.897983 where: bonds (distance) C4'-P energy: -4.968 bonds (distance) P-C4' energy: -2.979 flat angles C4'-P-C4' energy: -6.833 flat angles P-C4'-P energy: -4.715 tors. eta vs tors. theta energy: -3.403 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -104.009872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.009872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.403493 (E_RNA) where: Base-Base interactions energy: -52.370 where: short stacking energy: -19.561 Base-Backbone interact. energy: -0.071 local terms energy: -31.962274 where: bonds (distance) C4'-P energy: -6.102 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -8.379 flat angles P-C4'-P energy: -5.143 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: -19.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -128.715058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.715058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.115058 (E_RNA) where: Base-Base interactions energy: -72.349 where: short stacking energy: -26.761 Base-Backbone interact. energy: -0.379 local terms energy: -34.387436 where: bonds (distance) C4'-P energy: -5.733 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -7.688 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: -21.600 (S_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: 96 Temperature: 0.950000 Total energy: -124.940955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.940955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.340955 (E_RNA) where: Base-Base interactions energy: -67.045 where: short stacking energy: -27.316 Base-Backbone interact. energy: -0.178 local terms energy: -36.118715 where: bonds (distance) C4'-P energy: -7.144 bonds (distance) P-C4' energy: -8.523 flat angles C4'-P-C4' energy: -8.690 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -126.413124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.413124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.813124 (E_RNA) where: Base-Base interactions energy: -67.794 where: short stacking energy: -31.221 Base-Backbone interact. energy: -0.000 local terms energy: -37.019184 where: bonds (distance) C4'-P energy: -6.628 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -9.095 flat angles P-C4'-P energy: -4.428 tors. eta vs tors. theta energy: -9.380 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -126.731511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.731511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.131511 (E_RNA) where: Base-Base interactions energy: -77.785 where: short stacking energy: -23.957 Base-Backbone interact. energy: -0.001 local terms energy: -27.345877 where: bonds (distance) C4'-P energy: -6.843 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -6.098 flat angles P-C4'-P energy: -2.328 tors. eta vs tors. theta energy: -4.327 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -124.556428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.556428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.065164 (E_RNA) where: Base-Base interactions energy: -70.634 where: short stacking energy: -34.686 Base-Backbone interact. energy: -0.394 local terms energy: -34.037222 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -6.410 flat angles C4'-P-C4' energy: -8.572 flat angles P-C4'-P energy: -4.254 tors. eta vs tors. theta energy: -7.152 Dist. restrs. and SS energy: -19.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -123.089635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.089635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.489635 (E_RNA) where: Base-Base interactions energy: -67.959 where: short stacking energy: -31.662 Base-Backbone interact. energy: -0.003 local terms energy: -33.527318 where: bonds (distance) C4'-P energy: -7.852 bonds (distance) P-C4' energy: -8.643 flat angles C4'-P-C4' energy: -6.124 flat angles P-C4'-P energy: -3.081 tors. eta vs tors. theta energy: -7.827 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -115.865741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.865741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.265741 (E_RNA) where: Base-Base interactions energy: -68.441 where: short stacking energy: -27.856 Base-Backbone interact. energy: 1.033 local terms energy: -26.857728 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -4.566 flat angles C4'-P-C4' energy: -5.150 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -3.513 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -122.088047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.088047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.488047 (E_RNA) where: Base-Base interactions energy: -66.210 where: short stacking energy: -28.754 Base-Backbone interact. energy: 0.371 local terms energy: -34.649390 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -6.260 flat angles P-C4'-P energy: -3.858 tors. eta vs tors. theta energy: -7.353 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -111.927686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.927686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.327686 (E_RNA) where: Base-Base interactions energy: -61.202 where: short stacking energy: -27.856 Base-Backbone interact. energy: -0.000 local terms energy: -29.125535 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -5.022 flat angles C4'-P-C4' energy: -5.811 flat angles P-C4'-P energy: -4.230 tors. eta vs tors. theta energy: -5.436 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -112.062449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.062449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.462449 (E_RNA) where: Base-Base interactions energy: -60.954 where: short stacking energy: -23.838 Base-Backbone interact. energy: -0.094 local terms energy: -29.414930 where: bonds (distance) C4'-P energy: -7.195 bonds (distance) P-C4' energy: -5.264 flat angles C4'-P-C4' energy: -7.330 flat angles P-C4'-P energy: -3.330 tors. eta vs tors. theta energy: -6.296 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -128.083142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.083142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.306073 (E_RNA) where: Base-Base interactions energy: -69.968 where: short stacking energy: -26.006 Base-Backbone interact. energy: -1.054 local terms energy: -37.283384 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -8.097 flat angles C4'-P-C4' energy: -8.191 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: -19.777 (S_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: 97 Temperature: 0.950000 Total energy: -128.031238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.031238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.431238 (E_RNA) where: Base-Base interactions energy: -70.323 where: short stacking energy: -30.719 Base-Backbone interact. energy: -0.000 local terms energy: -36.108128 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -6.442 flat angles C4'-P-C4' energy: -9.262 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -126.843828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.843828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.243828 (E_RNA) where: Base-Base interactions energy: -68.164 where: short stacking energy: -27.835 Base-Backbone interact. energy: -0.851 local terms energy: -36.228421 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -5.894 flat angles P-C4'-P energy: -4.965 tors. eta vs tors. theta energy: -8.368 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -131.104225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.104225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.504225 (E_RNA) where: Base-Base interactions energy: -72.794 where: short stacking energy: -27.430 Base-Backbone interact. energy: -1.017 local terms energy: -35.693275 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -7.400 flat angles P-C4'-P energy: -4.888 tors. eta vs tors. theta energy: -6.361 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -119.915092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.915092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.315092 (E_RNA) where: Base-Base interactions energy: -62.812 where: short stacking energy: -23.585 Base-Backbone interact. energy: -0.748 local terms energy: -34.755004 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -6.515 flat angles C4'-P-C4' energy: -7.430 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -6.387 Dist. restrs. and SS energy: -21.600 (S_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: 1.150000 Total energy: -114.029455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.029455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.280176 (E_RNA) where: Base-Base interactions energy: -64.041 where: short stacking energy: -27.041 Base-Backbone interact. energy: 1.963 local terms energy: -32.202182 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -7.279 flat angles P-C4'-P energy: -5.173 tors. eta vs tors. theta energy: -3.692 Dist. restrs. and SS energy: -19.749 (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: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -111.086228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.086228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.486228 (E_RNA) where: Base-Base interactions energy: -60.042 where: short stacking energy: -25.366 Base-Backbone interact. energy: -0.011 local terms energy: -29.433465 where: bonds (distance) C4'-P energy: -5.991 bonds (distance) P-C4' energy: -6.512 flat angles C4'-P-C4' energy: -7.600 flat angles P-C4'-P energy: -4.576 tors. eta vs tors. theta energy: -4.754 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -118.082137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.082137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.338340 (E_RNA) where: Base-Base interactions energy: -68.585 where: short stacking energy: -25.632 Base-Backbone interact. energy: -0.771 local terms energy: -28.981924 where: bonds (distance) C4'-P energy: -3.186 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -7.770 flat angles P-C4'-P energy: -4.559 tors. eta vs tors. theta energy: -4.813 Dist. restrs. and SS energy: -19.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -110.653119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.653119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.815901 (E_RNA) where: Base-Base interactions energy: -63.888 where: short stacking energy: -21.343 Base-Backbone interact. energy: -0.002 local terms energy: -28.925636 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -5.781 flat angles P-C4'-P energy: -0.284 tors. eta vs tors. theta energy: -6.364 Dist. restrs. and SS energy: -17.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -109.333727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.333727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.733727 (E_RNA) where: Base-Base interactions energy: -61.290 where: short stacking energy: -26.365 Base-Backbone interact. energy: -0.004 local terms energy: -26.440351 where: bonds (distance) C4'-P energy: -6.656 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -4.349 flat angles P-C4'-P energy: -2.965 tors. eta vs tors. theta energy: -5.134 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -127.252911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.252911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.652911 (E_RNA) where: Base-Base interactions energy: -69.329 where: short stacking energy: -26.600 Base-Backbone interact. energy: -0.593 local terms energy: -35.730853 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.451 flat angles P-C4'-P energy: -5.030 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -128.260552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.260552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.660552 (E_RNA) where: Base-Base interactions energy: -72.639 where: short stacking energy: -31.985 Base-Backbone interact. energy: 0.016 local terms energy: -34.038162 where: bonds (distance) C4'-P energy: -6.863 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -8.188 flat angles P-C4'-P energy: -5.064 tors. eta vs tors. theta energy: -4.367 Dist. restrs. and SS energy: -21.600 (S_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: 98 Temperature: 1.000000 Total energy: -127.459019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.459019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.859019 (E_RNA) where: Base-Base interactions energy: -73.644 where: short stacking energy: -31.489 Base-Backbone interact. energy: -0.000 local terms energy: -32.214810 where: bonds (distance) C4'-P energy: -6.076 bonds (distance) P-C4' energy: -6.793 flat angles C4'-P-C4' energy: -7.127 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -6.396 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -125.110509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.110509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.510509 (E_RNA) where: Base-Base interactions energy: -70.219 where: short stacking energy: -34.151 Base-Backbone interact. energy: -0.010 local terms energy: -33.281528 where: bonds (distance) C4'-P energy: -6.190 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -5.359 flat angles P-C4'-P energy: -4.434 tors. eta vs tors. theta energy: -8.190 Dist. restrs. and SS energy: -21.600 (S_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: 98 Temperature: 1.100000 Total energy: -116.499754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.499754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.899754 (E_RNA) where: Base-Base interactions energy: -63.937 where: short stacking energy: -31.206 Base-Backbone interact. energy: 0.074 local terms energy: -31.036655 where: bonds (distance) C4'-P energy: -4.094 bonds (distance) P-C4' energy: -7.873 flat angles C4'-P-C4' energy: -9.180 flat angles P-C4'-P energy: -4.537 tors. eta vs tors. theta energy: -5.352 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -120.045443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.045443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.445443 (E_RNA) where: Base-Base interactions energy: -64.836 where: short stacking energy: -26.791 Base-Backbone interact. energy: -0.000 local terms energy: -33.609209 where: bonds (distance) C4'-P energy: -7.675 bonds (distance) P-C4' energy: -6.181 flat angles C4'-P-C4' energy: -5.416 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -113.718122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.718122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.118122 (E_RNA) where: Base-Base interactions energy: -59.963 where: short stacking energy: -22.006 Base-Backbone interact. energy: -0.933 local terms energy: -31.221948 where: bonds (distance) C4'-P energy: -6.499 bonds (distance) P-C4' energy: -7.766 flat angles C4'-P-C4' energy: -6.543 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -3.570 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -109.883769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.883769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.517250 (E_RNA) where: Base-Base interactions energy: -61.660 where: short stacking energy: -28.856 Base-Backbone interact. energy: -0.004 local terms energy: -28.853492 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -3.821 flat angles C4'-P-C4' energy: -7.925 flat angles P-C4'-P energy: -2.826 tors. eta vs tors. theta energy: -7.352 Dist. restrs. and SS energy: -19.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -117.852159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.852159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.252159 (E_RNA) where: Base-Base interactions energy: -58.785 where: short stacking energy: -24.321 Base-Backbone interact. energy: -1.053 local terms energy: -36.413626 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -7.832 flat angles P-C4'-P energy: -5.336 tors. eta vs tors. theta energy: -6.578 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -111.801793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.801793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.201793 (E_RNA) where: Base-Base interactions energy: -58.627 where: short stacking energy: -23.370 Base-Backbone interact. energy: -0.000 local terms energy: -31.575138 where: bonds (distance) C4'-P energy: -8.665 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -6.129 flat angles P-C4'-P energy: -2.876 tors. eta vs tors. theta energy: -5.628 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -126.004141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.004141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.404141 (E_RNA) where: Base-Base interactions energy: -66.844 where: short stacking energy: -31.841 Base-Backbone interact. energy: -0.000 local terms energy: -37.560238 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -7.815 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -7.959 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -124.938159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.938159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.338159 (E_RNA) where: Base-Base interactions energy: -70.056 where: short stacking energy: -33.394 Base-Backbone interact. energy: -0.000 local terms energy: -33.281699 where: bonds (distance) C4'-P energy: -6.847 bonds (distance) P-C4' energy: -7.297 flat angles C4'-P-C4' energy: -7.627 flat angles P-C4'-P energy: -3.896 tors. eta vs tors. theta energy: -7.616 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -122.130062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.130062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.530062 (E_RNA) where: Base-Base interactions energy: -71.776 where: short stacking energy: -28.687 Base-Backbone interact. energy: -0.000 local terms energy: -28.753524 where: bonds (distance) C4'-P energy: -4.567 bonds (distance) P-C4' energy: -4.216 flat angles C4'-P-C4' energy: -7.526 flat angles P-C4'-P energy: -4.621 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: -21.600 (S_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: 99 Temperature: 1.050000 Total energy: -117.463192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.463192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.709770 (E_RNA) where: Base-Base interactions energy: -63.888 where: short stacking energy: -28.642 Base-Backbone interact. energy: -0.030 local terms energy: -33.791882 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -7.195 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -4.894 Dist. restrs. and SS energy: -19.753 (S_DIST_RNA) chem. 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: 1.100000 Total energy: -123.779450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.779450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.179450 (E_RNA) where: Base-Base interactions energy: -69.348 where: short stacking energy: -28.866 Base-Backbone interact. energy: -0.000 local terms energy: -32.831503 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -7.078 flat angles P-C4'-P energy: -4.756 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -118.709116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.709116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.109116 (E_RNA) where: Base-Base interactions energy: -65.949 where: short stacking energy: -26.568 Base-Backbone interact. energy: -0.013 local terms energy: -31.147760 where: bonds (distance) C4'-P energy: -5.680 bonds (distance) P-C4' energy: -6.034 flat angles C4'-P-C4' energy: -8.013 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -5.607 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -119.401432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.401432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.801432 (E_RNA) where: Base-Base interactions energy: -69.860 where: short stacking energy: -28.266 Base-Backbone interact. energy: -0.001 local terms energy: -27.941211 where: bonds (distance) C4'-P energy: -4.089 bonds (distance) P-C4' energy: -6.554 flat angles C4'-P-C4' energy: -7.611 flat angles P-C4'-P energy: -2.801 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: -21.600 (S_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: 1.250000 Total energy: -110.895778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.895778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.245614 (E_RNA) where: Base-Base interactions energy: -65.633 where: short stacking energy: -31.240 Base-Backbone interact. energy: 0.374 local terms energy: -25.986498 where: bonds (distance) C4'-P energy: -5.341 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.091 flat angles P-C4'-P energy: -2.345 tors. eta vs tors. theta energy: -1.868 Dist. restrs. and SS energy: -19.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -114.442188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.442188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.842188 (E_RNA) where: Base-Base interactions energy: -61.419 where: short stacking energy: -23.202 Base-Backbone interact. energy: -0.073 local terms energy: -31.349752 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -6.053 flat angles P-C4'-P energy: -5.053 tors. eta vs tors. theta energy: -5.338 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -100.604768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.604768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.474383 (E_RNA) where: Base-Base interactions energy: -53.468 where: short stacking energy: -19.603 Base-Backbone interact. energy: -0.025 local terms energy: -30.981108 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -5.741 flat angles P-C4'-P energy: -2.606 tors. eta vs tors. theta energy: -8.181 Dist. restrs. and SS energy: -16.130 (S_DIST_RNA) chem. 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: -123.522846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.522846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.958437 (E_RNA) where: Base-Base interactions energy: -67.633 where: short stacking energy: -31.332 Base-Backbone interact. energy: -0.000 local terms energy: -36.324832 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -8.828 flat angles P-C4'-P energy: -4.841 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: -19.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -126.509170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.509170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.909170 (E_RNA) where: Base-Base interactions energy: -69.953 where: short stacking energy: -30.769 Base-Backbone interact. energy: -0.000 local terms energy: -34.955782 where: bonds (distance) C4'-P energy: -5.882 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -5.868 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -7.358 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -122.111683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.111683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.511683 (E_RNA) where: Base-Base interactions energy: -66.824 where: short stacking energy: -26.801 Base-Backbone interact. energy: -0.550 local terms energy: -33.137146 where: bonds (distance) C4'-P energy: -5.592 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -6.835 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -5.464 Dist. restrs. and SS energy: -21.600 (S_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: 100 Temperature: 1.050000 Total energy: -120.416042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.416042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.633254 (E_RNA) where: Base-Base interactions energy: -67.064 where: short stacking energy: -29.104 Base-Backbone interact. energy: -0.000 local terms energy: -35.568509 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -5.588 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: -17.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -122.979549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.979549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.379549 (E_RNA) where: Base-Base interactions energy: -69.856 where: short stacking energy: -30.139 Base-Backbone interact. energy: -0.055 local terms energy: -31.468224 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -7.321 flat angles P-C4'-P energy: -3.686 tors. eta vs tors. theta energy: -3.971 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -121.218571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.218571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.509687 (E_RNA) where: Base-Base interactions energy: -69.435 where: short stacking energy: -30.050 Base-Backbone interact. energy: -0.009 local terms energy: -32.065184 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -6.932 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -3.619 Dist. restrs. and SS energy: -19.709 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -115.347776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.347776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.568556 (E_RNA) where: Base-Base interactions energy: -72.992 where: short stacking energy: -26.074 Base-Backbone interact. energy: 1.783 local terms energy: -30.358929 where: bonds (distance) C4'-P energy: -6.227 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -5.377 flat angles P-C4'-P energy: -3.880 tors. eta vs tors. theta energy: -6.918 Dist. restrs. and SS energy: -13.779 (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: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -114.373972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.373972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.773972 (E_RNA) where: Base-Base interactions energy: -60.767 where: short stacking energy: -22.229 Base-Backbone interact. energy: -0.001 local terms energy: -32.005833 where: bonds (distance) C4'-P energy: -6.218 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -9.119 flat angles P-C4'-P energy: -3.487 tors. eta vs tors. theta energy: -4.066 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -107.717170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.717170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.643786 (E_RNA) where: Base-Base interactions energy: -60.120 where: short stacking energy: -24.367 Base-Backbone interact. energy: -0.000 local terms energy: -33.523292 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -6.077 flat angles P-C4'-P energy: -3.430 tors. eta vs tors. theta energy: -8.157 Dist. restrs. and SS energy: -14.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -109.383986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.383986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.783986 (E_RNA) where: Base-Base interactions energy: -59.752 where: short stacking energy: -23.421 Base-Backbone interact. energy: -0.976 local terms energy: -27.055887 where: bonds (distance) C4'-P energy: -5.953 bonds (distance) P-C4' energy: -7.519 flat angles C4'-P-C4' energy: -5.359 flat angles P-C4'-P energy: -1.520 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -125.768970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.768970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.168970 (E_RNA) where: Base-Base interactions energy: -72.972 where: short stacking energy: -29.016 Base-Backbone interact. energy: -0.977 local terms energy: -30.220703 where: bonds (distance) C4'-P energy: -5.990 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -5.311 flat angles P-C4'-P energy: -5.126 tors. eta vs tors. theta energy: -4.467 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -127.302882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.302882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.702882 (E_RNA) where: Base-Base interactions energy: -71.997 where: short stacking energy: -33.678 Base-Backbone interact. energy: -0.348 local terms energy: -33.357720 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -6.582 flat angles C4'-P-C4' energy: -5.132 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -8.111 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -121.166631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.166631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.566631 (E_RNA) where: Base-Base interactions energy: -69.642 where: short stacking energy: -24.710 Base-Backbone interact. energy: -0.084 local terms energy: -29.840368 where: bonds (distance) C4'-P energy: -7.514 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -5.637 flat angles P-C4'-P energy: -2.498 tors. eta vs tors. theta energy: -6.168 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -124.067534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.067534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.467534 (E_RNA) where: Base-Base interactions energy: -70.196 where: short stacking energy: -31.018 Base-Backbone interact. energy: -0.001 local terms energy: -32.270351 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -5.352 flat angles C4'-P-C4' energy: -8.507 flat angles P-C4'-P energy: -4.433 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: -21.600 (S_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: 101 Temperature: 1.100000 Total energy: -127.529984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.529984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.929984 (E_RNA) where: Base-Base interactions energy: -66.066 where: short stacking energy: -29.628 Base-Backbone interact. energy: -1.053 local terms energy: -38.811771 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.261 flat angles P-C4'-P energy: -4.540 tors. eta vs tors. theta energy: -8.432 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -124.575429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.575429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.975429 (E_RNA) where: Base-Base interactions energy: -74.726 where: short stacking energy: -32.391 Base-Backbone interact. energy: -0.540 local terms energy: -27.709577 where: bonds (distance) C4'-P energy: -5.377 bonds (distance) P-C4' energy: -7.248 flat angles C4'-P-C4' energy: -7.848 flat angles P-C4'-P energy: -2.590 tors. eta vs tors. theta energy: -4.646 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -111.602631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.602631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.848536 (E_RNA) where: Base-Base interactions energy: -61.430 where: short stacking energy: -27.275 Base-Backbone interact. energy: -0.000 local terms energy: -30.418430 where: bonds (distance) C4'-P energy: -6.569 bonds (distance) P-C4' energy: -4.977 flat angles C4'-P-C4' energy: -7.141 flat angles P-C4'-P energy: -4.507 tors. eta vs tors. theta energy: -7.224 Dist. restrs. and SS energy: -19.754 (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: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -115.386633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.386633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.786633 (E_RNA) where: Base-Base interactions energy: -62.969 where: short stacking energy: -28.094 Base-Backbone interact. energy: -0.002 local terms energy: -30.816376 where: bonds (distance) C4'-P energy: -5.924 bonds (distance) P-C4' energy: -6.554 flat angles C4'-P-C4' energy: -7.232 flat angles P-C4'-P energy: -3.963 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -118.223751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.223751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.457004 (E_RNA) where: Base-Base interactions energy: -66.615 where: short stacking energy: -29.477 Base-Backbone interact. energy: -0.158 local terms energy: -31.683756 where: bonds (distance) C4'-P energy: -5.717 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.364 flat angles P-C4'-P energy: -0.437 tors. eta vs tors. theta energy: -7.820 Dist. restrs. and SS energy: -19.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -115.304335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.304335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.385306 (E_RNA) where: Base-Base interactions energy: -63.573 where: short stacking energy: -27.897 Base-Backbone interact. energy: -0.760 local terms energy: -33.052639 where: bonds (distance) C4'-P energy: -6.147 bonds (distance) P-C4' energy: -4.625 flat angles C4'-P-C4' energy: -8.977 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -7.559 Dist. restrs. and SS energy: -17.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -130.301023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.301023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.701023 (E_RNA) where: Base-Base interactions energy: -70.499 where: short stacking energy: -32.598 Base-Backbone interact. energy: -0.001 local terms energy: -38.200798 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -8.240 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: -21.600 (S_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: 102 Temperature: 0.950000 Total energy: -128.509098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.509098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.909098 (E_RNA) where: Base-Base interactions energy: -71.295 where: short stacking energy: -35.380 Base-Backbone interact. energy: -0.000 local terms energy: -35.614097 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -6.995 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -121.919963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.919963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.319963 (E_RNA) where: Base-Base interactions energy: -66.649 where: short stacking energy: -26.116 Base-Backbone interact. energy: -0.001 local terms energy: -33.669926 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -5.302 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -8.151 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -119.921425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.921425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.122665 (E_RNA) where: Base-Base interactions energy: -69.106 where: short stacking energy: -30.312 Base-Backbone interact. energy: -0.156 local terms energy: -30.860704 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.277 flat angles P-C4'-P energy: -3.319 tors. eta vs tors. theta energy: -4.589 Dist. restrs. and SS energy: -19.799 (S_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: 102 Temperature: 1.100000 Total energy: -108.562745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.562745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.962745 (E_RNA) where: Base-Base interactions energy: -55.783 where: short stacking energy: -16.089 Base-Backbone interact. energy: 0.151 local terms energy: -31.329991 where: bonds (distance) C4'-P energy: -7.438 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.471 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -117.751704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.751704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.151704 (E_RNA) where: Base-Base interactions energy: -62.718 where: short stacking energy: -27.680 Base-Backbone interact. energy: -0.000 local terms energy: -33.433651 where: bonds (distance) C4'-P energy: -5.928 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.918 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -5.034 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -126.611423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.611423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.011423 (E_RNA) where: Base-Base interactions energy: -67.897 where: short stacking energy: -29.967 Base-Backbone interact. energy: -0.575 local terms energy: -36.539196 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -7.171 flat angles C4'-P-C4' energy: -8.260 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -7.011 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -112.139139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.139139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.492592 (E_RNA) where: Base-Base interactions energy: -65.812 where: short stacking energy: -23.241 Base-Backbone interact. energy: -0.003 local terms energy: -33.677899 where: bonds (distance) C4'-P energy: -5.854 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -8.127 flat angles P-C4'-P energy: -4.232 tors. eta vs tors. theta energy: -7.635 Dist. restrs. and SS energy: -12.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -104.056738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.056738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.865781 (E_RNA) where: Base-Base interactions energy: -55.241 where: short stacking energy: -23.257 Base-Backbone interact. energy: -0.105 local terms energy: -31.520237 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -5.397 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: -17.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -111.461080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.461080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.805319 (E_RNA) where: Base-Base interactions energy: -62.721 where: short stacking energy: -28.493 Base-Backbone interact. energy: -0.243 local terms energy: -28.841268 where: bonds (distance) C4'-P energy: -7.944 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -7.480 flat angles P-C4'-P energy: -4.261 tors. eta vs tors. theta energy: -2.063 Dist. restrs. and SS energy: -19.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -127.988613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.988613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.388613 (E_RNA) where: Base-Base interactions energy: -73.212 where: short stacking energy: -36.607 Base-Backbone interact. energy: -0.000 local terms energy: -33.176841 where: bonds (distance) C4'-P energy: -6.760 bonds (distance) P-C4' energy: -6.625 flat angles C4'-P-C4' energy: -8.208 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -6.563 Dist. restrs. and SS energy: -21.600 (S_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: 103 Temperature: 0.950000 Total energy: -127.399349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.399349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.799349 (E_RNA) where: Base-Base interactions energy: -73.340 where: short stacking energy: -29.587 Base-Backbone interact. energy: -1.054 local terms energy: -31.405152 where: bonds (distance) C4'-P energy: -7.215 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -5.242 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -4.424 Dist. restrs. and SS energy: -21.600 (S_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: 103 Temperature: 1.000000 Total energy: -126.066727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.066727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.466727 (E_RNA) where: Base-Base interactions energy: -70.373 where: short stacking energy: -29.988 Base-Backbone interact. energy: -0.001 local terms energy: -34.093240 where: bonds (distance) C4'-P energy: -6.284 bonds (distance) P-C4' energy: -7.445 flat angles C4'-P-C4' energy: -8.829 flat angles P-C4'-P energy: -3.267 tors. eta vs tors. theta energy: -8.269 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -124.667850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.667850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.892089 (E_RNA) where: Base-Base interactions energy: -73.778 where: short stacking energy: -27.653 Base-Backbone interact. energy: -0.354 local terms energy: -30.759576 where: bonds (distance) C4'-P energy: -5.634 bonds (distance) P-C4' energy: -7.491 flat angles C4'-P-C4' energy: -8.317 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: -4.348 Dist. restrs. and SS energy: -19.776 (S_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: 103 Temperature: 1.100000 Total energy: -111.000452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.000452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.247831 (E_RNA) where: Base-Base interactions energy: -62.223 where: short stacking energy: -27.143 Base-Backbone interact. energy: -0.065 local terms energy: -28.959662 where: bonds (distance) C4'-P energy: -5.713 bonds (distance) P-C4' energy: -7.044 flat angles C4'-P-C4' energy: -5.988 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -4.299 Dist. restrs. and SS energy: -19.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -115.672900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.672900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.072900 (E_RNA) where: Base-Base interactions energy: -62.261 where: short stacking energy: -27.022 Base-Backbone interact. energy: -0.008 local terms energy: -31.803764 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -5.187 flat angles C4'-P-C4' energy: -7.555 flat angles P-C4'-P energy: -4.211 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -120.732558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.732558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.950816 (E_RNA) where: Base-Base interactions energy: -65.517 where: short stacking energy: -30.898 Base-Backbone interact. energy: -0.722 local terms energy: -34.711972 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -7.442 flat angles P-C4'-P energy: -3.157 tors. eta vs tors. theta energy: -7.075 Dist. restrs. and SS energy: -19.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -119.248918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.248918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.454260 (E_RNA) where: Base-Base interactions energy: -63.269 where: short stacking energy: -28.161 Base-Backbone interact. energy: 0.012 local terms energy: -36.197429 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.796 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: -19.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -109.762753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.762753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.162753 (E_RNA) where: Base-Base interactions energy: -61.784 where: short stacking energy: -22.939 Base-Backbone interact. energy: -0.091 local terms energy: -26.287804 where: bonds (distance) C4'-P energy: -3.701 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -6.682 flat angles P-C4'-P energy: -1.336 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -114.226005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.226005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.433277 (E_RNA) where: Base-Base interactions energy: -64.763 where: short stacking energy: -33.150 Base-Backbone interact. energy: -0.001 local terms energy: -31.669268 where: bonds (distance) C4'-P energy: -5.935 bonds (distance) P-C4' energy: -6.259 flat angles C4'-P-C4' energy: -7.745 flat angles P-C4'-P energy: -4.162 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: -17.793 (S_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: 104 Temperature: 0.900000 Total energy: -127.598485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.598485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.998485 (E_RNA) where: Base-Base interactions energy: -72.821 where: short stacking energy: -28.028 Base-Backbone interact. energy: -0.805 local terms energy: -32.372618 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -7.559 flat angles C4'-P-C4' energy: -7.762 flat angles P-C4'-P energy: -2.050 tors. eta vs tors. theta energy: -6.482 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -127.045705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.045705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.445705 (E_RNA) where: Base-Base interactions energy: -70.894 where: short stacking energy: -32.449 Base-Backbone interact. energy: -1.181 local terms energy: -33.371094 where: bonds (distance) C4'-P energy: -6.441 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -8.930 flat angles P-C4'-P energy: -2.724 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -126.170111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.170111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.570111 (E_RNA) where: Base-Base interactions energy: -72.631 where: short stacking energy: -32.870 Base-Backbone interact. energy: -0.238 local terms energy: -31.701349 where: bonds (distance) C4'-P energy: -6.545 bonds (distance) P-C4' energy: -7.491 flat angles C4'-P-C4' energy: -7.175 flat angles P-C4'-P energy: -3.969 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: -21.600 (S_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: 104 Temperature: 1.050000 Total energy: -125.232788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.232788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.632788 (E_RNA) where: Base-Base interactions energy: -74.746 where: short stacking energy: -28.968 Base-Backbone interact. energy: -1.061 local terms energy: -27.826521 where: bonds (distance) C4'-P energy: -5.567 bonds (distance) P-C4' energy: -6.713 flat angles C4'-P-C4' energy: -7.495 flat angles P-C4'-P energy: -1.491 tors. eta vs tors. theta energy: -6.561 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -122.444058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.444058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.844058 (E_RNA) where: Base-Base interactions energy: -70.731 where: short stacking energy: -28.586 Base-Backbone interact. energy: -0.621 local terms energy: -29.492442 where: bonds (distance) C4'-P energy: -3.819 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -7.140 flat angles P-C4'-P energy: -4.231 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -109.228911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.228911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.559454 (E_RNA) where: Base-Base interactions energy: -57.556 where: short stacking energy: -28.666 Base-Backbone interact. energy: -0.001 local terms energy: -32.002488 where: bonds (distance) C4'-P energy: -7.663 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.065 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -3.384 Dist. restrs. and SS energy: -19.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -115.037877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.037877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.437877 (E_RNA) where: Base-Base interactions energy: -67.951 where: short stacking energy: -31.512 Base-Backbone interact. energy: -0.000 local terms energy: -25.486608 where: bonds (distance) C4'-P energy: -5.422 bonds (distance) P-C4' energy: -7.016 flat angles C4'-P-C4' energy: -7.849 flat angles P-C4'-P energy: 0.557 tors. eta vs tors. theta energy: -5.757 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -119.015775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.015775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.415775 (E_RNA) where: Base-Base interactions energy: -63.904 where: short stacking energy: -26.254 Base-Backbone interact. energy: -0.000 local terms energy: -33.511688 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -6.487 flat angles C4'-P-C4' energy: -7.788 flat angles P-C4'-P energy: -3.249 tors. eta vs tors. theta energy: -8.329 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -118.949161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.949161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.349161 (E_RNA) where: Base-Base interactions energy: -65.670 where: short stacking energy: -29.646 Base-Backbone interact. energy: -0.164 local terms energy: -31.515947 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -2.384 flat angles C4'-P-C4' energy: -8.548 flat angles P-C4'-P energy: -4.012 tors. eta vs tors. theta energy: -7.668 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -110.588801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.588801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.988801 (E_RNA) where: Base-Base interactions energy: -67.597 where: short stacking energy: -29.901 Base-Backbone interact. energy: -0.001 local terms energy: -21.391316 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -3.302 flat angles C4'-P-C4' energy: -5.609 flat angles P-C4'-P energy: 0.509 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: -21.600 (S_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: 105 Temperature: 0.900000 Total energy: -129.784581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.784581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.184581 (E_RNA) where: Base-Base interactions energy: -69.513 where: short stacking energy: -31.846 Base-Backbone interact. energy: -0.651 local terms energy: -38.021024 where: bonds (distance) C4'-P energy: -5.460 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.367 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -126.262081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.262081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.487631 (E_RNA) where: Base-Base interactions energy: -72.348 where: short stacking energy: -31.619 Base-Backbone interact. energy: -0.851 local terms energy: -33.288318 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -6.626 flat angles C4'-P-C4' energy: -5.277 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -7.291 Dist. restrs. and SS energy: -19.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -125.749150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.749150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.149150 (E_RNA) where: Base-Base interactions energy: -67.795 where: short stacking energy: -29.135 Base-Backbone interact. energy: -0.587 local terms energy: -35.767405 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -6.953 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -8.699 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -119.451710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.451710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.851710 (E_RNA) where: Base-Base interactions energy: -62.993 where: short stacking energy: -19.671 Base-Backbone interact. energy: -0.031 local terms energy: -34.827458 where: bonds (distance) C4'-P energy: -6.441 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -9.337 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -4.496 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -120.513751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.513751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.790810 (E_RNA) where: Base-Base interactions energy: -64.163 where: short stacking energy: -24.989 Base-Backbone interact. energy: -0.000 local terms energy: -36.628062 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -7.308 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: -19.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -117.221721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.221721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.491407 (E_RNA) where: Base-Base interactions energy: -58.133 where: short stacking energy: -24.675 Base-Backbone interact. energy: -0.178 local terms energy: -39.180793 where: bonds (distance) C4'-P energy: -7.253 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.032 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: -19.730 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -113.630711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.630711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.030711 (E_RNA) where: Base-Base interactions energy: -60.545 where: short stacking energy: -20.276 Base-Backbone interact. energy: -0.065 local terms energy: -31.420293 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -9.425 flat angles P-C4'-P energy: -1.758 tors. eta vs tors. theta energy: -3.726 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -112.092415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.092415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.326161 (E_RNA) where: Base-Base interactions energy: -66.571 where: short stacking energy: -25.769 Base-Backbone interact. energy: -0.002 local terms energy: -25.753448 where: bonds (distance) C4'-P energy: -5.912 bonds (distance) P-C4' energy: -3.065 flat angles C4'-P-C4' energy: -7.373 flat angles P-C4'-P energy: -4.011 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: -19.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -112.916970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.916970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.316970 (E_RNA) where: Base-Base interactions energy: -60.636 where: short stacking energy: -23.806 Base-Backbone interact. energy: -0.002 local terms energy: -30.678590 where: bonds (distance) C4'-P energy: -7.870 bonds (distance) P-C4' energy: -6.171 flat angles C4'-P-C4' energy: -7.155 flat angles P-C4'-P energy: -1.959 tors. eta vs tors. theta energy: -7.524 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -114.954766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.954766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.354766 (E_RNA) where: Base-Base interactions energy: -60.841 where: short stacking energy: -24.740 Base-Backbone interact. energy: -0.001 local terms energy: -32.512704 where: bonds (distance) C4'-P energy: -6.880 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.826 flat angles P-C4'-P energy: -3.295 tors. eta vs tors. theta energy: -6.192 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -127.538603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.538603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.938603 (E_RNA) where: Base-Base interactions energy: -70.334 where: short stacking energy: -27.959 Base-Backbone interact. energy: -0.000 local terms energy: -35.604308 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -6.911 flat angles C4'-P-C4' energy: -7.724 flat angles P-C4'-P energy: -4.207 tors. eta vs tors. theta energy: -8.313 Dist. restrs. and SS energy: -21.600 (S_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: 106 Temperature: 0.950000 Total energy: -130.085082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.085082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.485082 (E_RNA) where: Base-Base interactions energy: -75.645 where: short stacking energy: -30.051 Base-Backbone interact. energy: -0.003 local terms energy: -32.837199 where: bonds (distance) C4'-P energy: -5.411 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -7.624 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -128.743187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.743187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.960957 (E_RNA) where: Base-Base interactions energy: -68.891 where: short stacking energy: -29.427 Base-Backbone interact. energy: -0.001 local terms energy: -40.068201 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -9.022 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -7.358 Dist. restrs. and SS energy: -19.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -119.400650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.400650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.800650 (E_RNA) where: Base-Base interactions energy: -67.087 where: short stacking energy: -23.984 Base-Backbone interact. energy: -0.066 local terms energy: -30.647300 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -8.517 flat angles C4'-P-C4' energy: -7.728 flat angles P-C4'-P energy: -3.846 tors. eta vs tors. theta energy: -4.247 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -121.294347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.294347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.525661 (E_RNA) where: Base-Base interactions energy: -67.075 where: short stacking energy: -26.220 Base-Backbone interact. energy: -0.034 local terms energy: -34.416733 where: bonds (distance) C4'-P energy: -6.246 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -8.358 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: -19.769 (S_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: 106 Temperature: 1.150000 Total energy: -122.491580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.491580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.891580 (E_RNA) where: Base-Base interactions energy: -64.709 where: short stacking energy: -30.008 Base-Backbone interact. energy: -0.976 local terms energy: -35.206562 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -8.534 flat angles P-C4'-P energy: -4.859 tors. eta vs tors. theta energy: -6.200 Dist. restrs. and SS energy: -21.600 (S_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: 106 Temperature: 1.200000 Total energy: -112.332914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.332914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.732914 (E_RNA) where: Base-Base interactions energy: -61.783 where: short stacking energy: -24.379 Base-Backbone interact. energy: 0.115 local terms energy: -29.064256 where: bonds (distance) C4'-P energy: -4.429 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -6.294 flat angles P-C4'-P energy: -1.207 tors. eta vs tors. theta energy: -8.516 Dist. restrs. and SS energy: -21.600 (S_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: 106 Temperature: 1.250000 Total energy: -111.728114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.728114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.128114 (E_RNA) where: Base-Base interactions energy: -62.992 where: short stacking energy: -21.448 Base-Backbone interact. energy: -0.370 local terms energy: -26.765883 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -8.128 flat angles C4'-P-C4' energy: -5.941 flat angles P-C4'-P energy: -5.287 tors. eta vs tors. theta energy: -1.101 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -117.437762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.437762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.639729 (E_RNA) where: Base-Base interactions energy: -64.785 where: short stacking energy: -33.271 Base-Backbone interact. energy: -0.001 local terms energy: -32.853973 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -5.622 flat angles C4'-P-C4' energy: -6.819 flat angles P-C4'-P energy: -5.217 tors. eta vs tors. theta energy: -7.874 Dist. restrs. and SS energy: -19.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -115.940685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.940685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.340685 (E_RNA) where: Base-Base interactions energy: -61.503 where: short stacking energy: -26.295 Base-Backbone interact. energy: -0.152 local terms energy: -32.686183 where: bonds (distance) C4'-P energy: -6.718 bonds (distance) P-C4' energy: -5.650 flat angles C4'-P-C4' energy: -7.081 flat angles P-C4'-P energy: -5.437 tors. eta vs tors. theta energy: -7.801 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -128.429379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.429379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.829379 (E_RNA) where: Base-Base interactions energy: -71.889 where: short stacking energy: -28.759 Base-Backbone interact. energy: -1.017 local terms energy: -33.923597 where: bonds (distance) C4'-P energy: -4.798 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -6.194 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -8.698 Dist. restrs. and SS energy: -21.600 (S_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: 107 Temperature: 0.950000 Total energy: -124.523641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.523641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.923641 (E_RNA) where: Base-Base interactions energy: -72.797 where: short stacking energy: -28.944 Base-Backbone interact. energy: -0.394 local terms energy: -29.733115 where: bonds (distance) C4'-P energy: -4.116 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -8.097 flat angles P-C4'-P energy: -4.602 tors. eta vs tors. theta energy: -4.983 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -124.524218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.524218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.924218 (E_RNA) where: Base-Base interactions energy: -72.386 where: short stacking energy: -29.146 Base-Backbone interact. energy: -0.129 local terms energy: -30.409417 where: bonds (distance) C4'-P energy: -6.291 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.100 flat angles P-C4'-P energy: -3.598 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -125.717199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.717199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.117199 (E_RNA) where: Base-Base interactions energy: -67.647 where: short stacking energy: -23.061 Base-Backbone interact. energy: -0.619 local terms energy: -35.850855 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -8.218 flat angles C4'-P-C4' energy: -6.459 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -6.932 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -123.478991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.478991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.878991 (E_RNA) where: Base-Base interactions energy: -72.195 where: short stacking energy: -31.431 Base-Backbone interact. energy: -0.001 local terms energy: -29.683893 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -9.306 flat angles C4'-P-C4' energy: -6.821 flat angles P-C4'-P energy: -1.518 tors. eta vs tors. theta energy: -4.062 Dist. restrs. and SS energy: -21.600 (S_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: 107 Temperature: 1.150000 Total energy: -110.823324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.823324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.242059 (E_RNA) where: Base-Base interactions energy: -54.789 where: short stacking energy: -29.411 Base-Backbone interact. energy: -0.001 local terms energy: -36.452688 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -6.911 flat angles C4'-P-C4' energy: -8.292 flat angles P-C4'-P energy: -3.844 tors. eta vs tors. theta energy: -9.003 Dist. restrs. and SS energy: -19.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -118.946415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.946415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.346415 (E_RNA) where: Base-Base interactions energy: -72.077 where: short stacking energy: -32.813 Base-Backbone interact. energy: -0.000 local terms energy: -25.269583 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -5.919 flat angles C4'-P-C4' energy: -8.867 flat angles P-C4'-P energy: 2.194 tors. eta vs tors. theta energy: -5.313 Dist. restrs. and SS energy: -21.600 (S_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: 107 Temperature: 1.250000 Total energy: -109.701900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.701900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.101900 (E_RNA) where: Base-Base interactions energy: -60.089 where: short stacking energy: -21.484 Base-Backbone interact. energy: -0.034 local terms energy: -27.978901 where: bonds (distance) C4'-P energy: -5.357 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -8.135 flat angles P-C4'-P energy: -4.984 tors. eta vs tors. theta energy: -0.634 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -115.450703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.450703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.850703 (E_RNA) where: Base-Base interactions energy: -66.404 where: short stacking energy: -25.741 Base-Backbone interact. energy: -0.002 local terms energy: -27.444572 where: bonds (distance) C4'-P energy: -1.728 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -8.675 flat angles P-C4'-P energy: -0.523 tors. eta vs tors. theta energy: -7.860 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -114.720130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.720130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.120130 (E_RNA) where: Base-Base interactions energy: -63.668 where: short stacking energy: -24.359 Base-Backbone interact. energy: -0.245 local terms energy: -29.207523 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -6.821 flat angles C4'-P-C4' energy: -6.310 flat angles P-C4'-P energy: -2.422 tors. eta vs tors. theta energy: -6.210 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -126.660111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.660111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.060111 (E_RNA) where: Base-Base interactions energy: -69.821 where: short stacking energy: -26.813 Base-Backbone interact. energy: -0.066 local terms energy: -35.173665 where: bonds (distance) C4'-P energy: -7.431 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.329 flat angles P-C4'-P energy: -2.168 tors. eta vs tors. theta energy: -8.668 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -133.457221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.457221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.857221 (E_RNA) where: Base-Base interactions energy: -74.166 where: short stacking energy: -28.460 Base-Backbone interact. energy: -0.236 local terms energy: -37.455288 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -8.424 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -127.658535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.658535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.058535 (E_RNA) where: Base-Base interactions energy: -73.738 where: short stacking energy: -26.776 Base-Backbone interact. energy: -0.379 local terms energy: -31.941884 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -7.222 flat angles P-C4'-P energy: 0.218 tors. eta vs tors. theta energy: -8.339 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -123.575381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.575381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.975381 (E_RNA) where: Base-Base interactions energy: -69.391 where: short stacking energy: -27.110 Base-Backbone interact. energy: -0.001 local terms energy: -32.583191 where: bonds (distance) C4'-P energy: -5.626 bonds (distance) P-C4' energy: -5.941 flat angles C4'-P-C4' energy: -6.748 flat angles P-C4'-P energy: -5.585 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: -21.600 (S_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: 108 Temperature: 1.100000 Total energy: -119.254473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.254473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.654473 (E_RNA) where: Base-Base interactions energy: -60.955 where: short stacking energy: -24.958 Base-Backbone interact. energy: -0.001 local terms energy: -36.698755 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -8.082 flat angles C4'-P-C4' energy: -6.793 flat angles P-C4'-P energy: -5.166 tors. eta vs tors. theta energy: -8.278 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -121.628441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.628441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.028441 (E_RNA) where: Base-Base interactions energy: -65.732 where: short stacking energy: -27.418 Base-Backbone interact. energy: -0.001 local terms energy: -34.295546 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -6.544 flat angles C4'-P-C4' energy: -7.961 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -5.882 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -113.417307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.417307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.654731 (E_RNA) where: Base-Base interactions energy: -64.426 where: short stacking energy: -29.511 Base-Backbone interact. energy: -0.099 local terms energy: -29.129596 where: bonds (distance) C4'-P energy: -6.206 bonds (distance) P-C4' energy: -7.727 flat angles C4'-P-C4' energy: -6.481 flat angles P-C4'-P energy: -3.859 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: -19.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -115.073671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.073671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.473671 (E_RNA) where: Base-Base interactions energy: -61.525 where: short stacking energy: -25.634 Base-Backbone interact. energy: -0.101 local terms energy: -31.848100 where: bonds (distance) C4'-P energy: -5.103 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -8.302 flat angles P-C4'-P energy: -3.582 tors. eta vs tors. theta energy: -6.006 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -114.894116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.894116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.294116 (E_RNA) where: Base-Base interactions energy: -65.054 where: short stacking energy: -27.407 Base-Backbone interact. energy: -0.001 local terms energy: -28.239184 where: bonds (distance) C4'-P energy: -3.783 bonds (distance) P-C4' energy: -5.955 flat angles C4'-P-C4' energy: -7.932 flat angles P-C4'-P energy: -4.450 tors. eta vs tors. theta energy: -6.118 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -119.861100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.861100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.261100 (E_RNA) where: Base-Base interactions energy: -66.957 where: short stacking energy: -27.940 Base-Backbone interact. energy: -0.209 local terms energy: -31.094959 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -5.929 flat angles P-C4'-P energy: -3.617 tors. eta vs tors. theta energy: -7.289 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -128.820360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.820360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.220360 (E_RNA) where: Base-Base interactions energy: -74.576 where: short stacking energy: -27.717 Base-Backbone interact. energy: -0.699 local terms energy: -31.944946 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -5.256 flat angles P-C4'-P energy: -3.739 tors. eta vs tors. theta energy: -4.823 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -122.489054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.489054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.889054 (E_RNA) where: Base-Base interactions energy: -66.386 where: short stacking energy: -23.336 Base-Backbone interact. energy: -0.117 local terms energy: -34.386460 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -8.061 flat angles C4'-P-C4' energy: -7.152 flat angles P-C4'-P energy: -3.717 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -124.699942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.699942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.903637 (E_RNA) where: Base-Base interactions energy: -68.827 where: short stacking energy: -34.233 Base-Backbone interact. energy: -0.003 local terms energy: -36.074178 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -7.435 flat angles P-C4'-P energy: -4.483 tors. eta vs tors. theta energy: -8.224 Dist. restrs. and SS energy: -19.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -122.928616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.928616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.328616 (E_RNA) where: Base-Base interactions energy: -71.044 where: short stacking energy: -34.722 Base-Backbone interact. energy: -0.002 local terms energy: -30.282817 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -3.470 flat angles C4'-P-C4' energy: -4.851 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -8.041 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -127.593437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.593437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.993437 (E_RNA) where: Base-Base interactions energy: -70.986 where: short stacking energy: -26.232 Base-Backbone interact. energy: -0.122 local terms energy: -34.885510 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -7.652 flat angles C4'-P-C4' energy: -6.104 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -8.050 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -112.058555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.058555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.279131 (E_RNA) where: Base-Base interactions energy: -64.456 where: short stacking energy: -24.363 Base-Backbone interact. energy: -0.004 local terms energy: -27.819112 where: bonds (distance) C4'-P energy: -6.757 bonds (distance) P-C4' energy: -8.355 flat angles C4'-P-C4' energy: -2.653 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -3.173 Dist. restrs. and SS energy: -19.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -115.590706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.590706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.990706 (E_RNA) where: Base-Base interactions energy: -66.060 where: short stacking energy: -32.007 Base-Backbone interact. energy: -0.000 local terms energy: -27.930241 where: bonds (distance) C4'-P energy: -6.271 bonds (distance) P-C4' energy: -6.128 flat angles C4'-P-C4' energy: -5.645 flat angles P-C4'-P energy: -3.421 tors. eta vs tors. theta energy: -6.465 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -115.741173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.741173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.141173 (E_RNA) where: Base-Base interactions energy: -63.995 where: short stacking energy: -27.922 Base-Backbone interact. energy: -0.011 local terms energy: -30.135157 where: bonds (distance) C4'-P energy: -6.032 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -7.163 flat angles P-C4'-P energy: 0.458 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -115.354395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.354395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.754395 (E_RNA) where: Base-Base interactions energy: -64.329 where: short stacking energy: -32.072 Base-Backbone interact. energy: -0.001 local terms energy: -29.424242 where: bonds (distance) C4'-P energy: -4.376 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -6.921 flat angles P-C4'-P energy: -1.837 tors. eta vs tors. theta energy: -7.665 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -114.746594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.746594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.146594 (E_RNA) where: Base-Base interactions energy: -60.347 where: short stacking energy: -26.508 Base-Backbone interact. energy: -0.054 local terms energy: -32.745659 where: bonds (distance) C4'-P energy: -4.160 bonds (distance) P-C4' energy: -7.979 flat angles C4'-P-C4' energy: -7.504 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -6.954 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -127.754054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.754054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.154054 (E_RNA) where: Base-Base interactions energy: -71.507 where: short stacking energy: -30.706 Base-Backbone interact. energy: -0.551 local terms energy: -34.096289 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -7.187 flat angles P-C4'-P energy: -2.604 tors. eta vs tors. theta energy: -7.483 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -123.127335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.127335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.527335 (E_RNA) where: Base-Base interactions energy: -67.080 where: short stacking energy: -27.072 Base-Backbone interact. energy: -0.004 local terms energy: -34.442916 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.228 flat angles P-C4'-P energy: -3.208 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -122.746235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.746235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.146235 (E_RNA) where: Base-Base interactions energy: -66.215 where: short stacking energy: -28.077 Base-Backbone interact. energy: -0.004 local terms energy: -34.927092 where: bonds (distance) C4'-P energy: -7.260 bonds (distance) P-C4' energy: -7.312 flat angles C4'-P-C4' energy: -4.692 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -9.739 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -121.754544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.754544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.154544 (E_RNA) where: Base-Base interactions energy: -68.316 where: short stacking energy: -34.071 Base-Backbone interact. energy: -0.627 local terms energy: -31.211905 where: bonds (distance) C4'-P energy: -5.051 bonds (distance) P-C4' energy: -7.604 flat angles C4'-P-C4' energy: -8.105 flat angles P-C4'-P energy: -4.258 tors. eta vs tors. theta energy: -6.195 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -120.730030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.730030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.130030 (E_RNA) where: Base-Base interactions energy: -66.331 where: short stacking energy: -25.703 Base-Backbone interact. energy: -0.305 local terms energy: -32.494036 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.109 flat angles C4'-P-C4' energy: -7.692 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -124.236525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.236525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.636525 (E_RNA) where: Base-Base interactions energy: -75.316 where: short stacking energy: -32.448 Base-Backbone interact. energy: -0.010 local terms energy: -27.311207 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -6.938 flat angles C4'-P-C4' energy: -7.278 flat angles P-C4'-P energy: 1.528 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -115.471495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.471495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.723885 (E_RNA) where: Base-Base interactions energy: -63.553 where: short stacking energy: -29.139 Base-Backbone interact. energy: -0.012 local terms energy: -32.158456 where: bonds (distance) C4'-P energy: -6.795 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -9.094 flat angles P-C4'-P energy: -2.596 tors. eta vs tors. theta energy: -4.847 Dist. restrs. and SS energy: -19.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -115.949568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.949568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.349568 (E_RNA) where: Base-Base interactions energy: -65.586 where: short stacking energy: -29.227 Base-Backbone interact. energy: -0.000 local terms energy: -28.763010 where: bonds (distance) C4'-P energy: -5.493 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.601 flat angles P-C4'-P energy: -3.289 tors. eta vs tors. theta energy: -4.739 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -118.085329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.085329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.485329 (E_RNA) where: Base-Base interactions energy: -64.448 where: short stacking energy: -23.842 Base-Backbone interact. energy: -1.020 local terms energy: -31.017635 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -7.649 flat angles C4'-P-C4' energy: -6.155 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -4.429 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -114.051235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.051235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.451235 (E_RNA) where: Base-Base interactions energy: -59.223 where: short stacking energy: -28.316 Base-Backbone interact. energy: -0.000 local terms energy: -33.227558 where: bonds (distance) C4'-P energy: -8.084 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -7.278 flat angles P-C4'-P energy: -4.338 tors. eta vs tors. theta energy: -6.194 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -127.264686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.264686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.664686 (E_RNA) where: Base-Base interactions energy: -71.727 where: short stacking energy: -29.634 Base-Backbone interact. energy: -0.610 local terms energy: -33.327283 where: bonds (distance) C4'-P energy: -5.377 bonds (distance) P-C4' energy: -7.432 flat angles C4'-P-C4' energy: -6.893 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -6.164 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -122.708326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.708326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.099212 (E_RNA) where: Base-Base interactions energy: -72.378 where: short stacking energy: -36.036 Base-Backbone interact. energy: -0.041 local terms energy: -30.679940 where: bonds (distance) C4'-P energy: -5.333 bonds (distance) P-C4' energy: -6.358 flat angles C4'-P-C4' energy: -7.453 flat angles P-C4'-P energy: -3.578 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: -19.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -128.597054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.597054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.997054 (E_RNA) where: Base-Base interactions energy: -74.447 where: short stacking energy: -29.503 Base-Backbone interact. energy: 1.194 local terms energy: -33.743614 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -6.342 flat angles P-C4'-P energy: -4.121 tors. eta vs tors. theta energy: -7.517 Dist. restrs. and SS energy: -21.600 (S_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: 111 Temperature: 1.050000 Total energy: -118.971200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.971200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.371200 (E_RNA) where: Base-Base interactions energy: -67.272 where: short stacking energy: -24.288 Base-Backbone interact. energy: -0.844 local terms energy: -29.255633 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -6.218 flat angles P-C4'-P energy: -4.645 tors. eta vs tors. theta energy: -2.973 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -120.020240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.020240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.420240 (E_RNA) where: Base-Base interactions energy: -65.222 where: short stacking energy: -26.907 Base-Backbone interact. energy: -0.008 local terms energy: -33.190922 where: bonds (distance) C4'-P energy: -5.912 bonds (distance) P-C4' energy: -7.090 flat angles C4'-P-C4' energy: -6.865 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -7.917 Dist. restrs. and SS energy: -21.600 (S_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: 111 Temperature: 1.150000 Total energy: -127.318389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.318389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.718389 (E_RNA) where: Base-Base interactions energy: -71.095 where: short stacking energy: -32.430 Base-Backbone interact. energy: -0.000 local terms energy: -34.623594 where: bonds (distance) C4'-P energy: -3.592 bonds (distance) P-C4' energy: -7.339 flat angles C4'-P-C4' energy: -8.760 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -120.884519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.884519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.284519 (E_RNA) where: Base-Base interactions energy: -63.494 where: short stacking energy: -31.646 Base-Backbone interact. energy: -0.000 local terms energy: -35.790470 where: bonds (distance) C4'-P energy: -5.286 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -8.446 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -116.004163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.004163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.246834 (E_RNA) where: Base-Base interactions energy: -65.402 where: short stacking energy: -31.107 Base-Backbone interact. energy: 0.356 local terms energy: -31.200937 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -8.888 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -2.486 tors. eta vs tors. theta energy: -6.065 Dist. restrs. and SS energy: -19.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -113.859606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.859606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.259606 (E_RNA) where: Base-Base interactions energy: -59.774 where: short stacking energy: -23.589 Base-Backbone interact. energy: -0.003 local terms energy: -32.482884 where: bonds (distance) C4'-P energy: -4.260 bonds (distance) P-C4' energy: -9.570 flat angles C4'-P-C4' energy: -6.476 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -5.259 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -116.203673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.203673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.453076 (E_RNA) where: Base-Base interactions energy: -64.609 where: short stacking energy: -27.622 Base-Backbone interact. energy: -0.140 local terms energy: -31.704124 where: bonds (distance) C4'-P energy: -4.619 bonds (distance) P-C4' energy: -5.243 flat angles C4'-P-C4' energy: -7.913 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: -19.751 (S_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: 112 Temperature: 0.900000 Total energy: -128.936551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.936551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.336551 (E_RNA) where: Base-Base interactions energy: -74.236 where: short stacking energy: -32.012 Base-Backbone interact. energy: -0.000 local terms energy: -33.100629 where: bonds (distance) C4'-P energy: -6.007 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.126 flat angles P-C4'-P energy: -2.703 tors. eta vs tors. theta energy: -8.368 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -127.472111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.472111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.872111 (E_RNA) where: Base-Base interactions energy: -71.661 where: short stacking energy: -32.188 Base-Backbone interact. energy: -0.000 local terms energy: -34.211154 where: bonds (distance) C4'-P energy: -7.600 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -6.609 flat angles P-C4'-P energy: -4.857 tors. eta vs tors. theta energy: -7.354 Dist. restrs. and SS energy: -21.600 (S_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: 112 Temperature: 1.000000 Total energy: -118.336586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.336586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.736586 (E_RNA) where: Base-Base interactions energy: -64.939 where: short stacking energy: -24.640 Base-Backbone interact. energy: -0.013 local terms energy: -31.784736 where: bonds (distance) C4'-P energy: -6.110 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.031 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -3.903 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -124.996822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.996822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.396822 (E_RNA) where: Base-Base interactions energy: -67.339 where: short stacking energy: -25.705 Base-Backbone interact. energy: -0.284 local terms energy: -35.774344 where: bonds (distance) C4'-P energy: -7.446 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -7.038 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: -21.600 (S_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: 112 Temperature: 1.100000 Total energy: -123.462857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.462857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.862857 (E_RNA) where: Base-Base interactions energy: -67.305 where: short stacking energy: -30.999 Base-Backbone interact. energy: -0.638 local terms energy: -33.920354 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -7.903 flat angles P-C4'-P energy: -2.565 tors. eta vs tors. theta energy: -7.536 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -121.021401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.021401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.421401 (E_RNA) where: Base-Base interactions energy: -64.721 where: short stacking energy: -29.642 Base-Backbone interact. energy: -0.690 local terms energy: -34.010587 where: bonds (distance) C4'-P energy: -6.350 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -6.910 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -6.520 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -115.549003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.549003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.949003 (E_RNA) where: Base-Base interactions energy: -62.229 where: short stacking energy: -24.721 Base-Backbone interact. energy: -0.002 local terms energy: -31.718948 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -6.140 flat angles C4'-P-C4' energy: -7.064 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: -5.641 Dist. restrs. and SS energy: -21.600 (S_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: 112 Temperature: 1.250000 Total energy: -119.142272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.142272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.542272 (E_RNA) where: Base-Base interactions energy: -65.192 where: short stacking energy: -28.633 Base-Backbone interact. energy: -0.550 local terms energy: -31.800061 where: bonds (distance) C4'-P energy: -5.968 bonds (distance) P-C4' energy: -8.246 flat angles C4'-P-C4' energy: -6.488 flat angles P-C4'-P energy: -6.854 tors. eta vs tors. theta energy: -4.243 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -116.853931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.853931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.253931 (E_RNA) where: Base-Base interactions energy: -62.610 where: short stacking energy: -26.788 Base-Backbone interact. energy: -0.782 local terms energy: -31.862334 where: bonds (distance) C4'-P energy: -5.104 bonds (distance) P-C4' energy: -7.843 flat angles C4'-P-C4' energy: -7.078 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -6.748 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -115.501863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.501863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.901863 (E_RNA) where: Base-Base interactions energy: -64.727 where: short stacking energy: -23.202 Base-Backbone interact. energy: 2.186 local terms energy: -31.361239 where: bonds (distance) C4'-P energy: -6.093 bonds (distance) P-C4' energy: -6.738 flat angles C4'-P-C4' energy: -7.769 flat angles P-C4'-P energy: -4.519 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: -21.600 (S_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: 113 Temperature: 0.900000 Total energy: -127.590176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.590176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.990176 (E_RNA) where: Base-Base interactions energy: -69.375 where: short stacking energy: -34.604 Base-Backbone interact. energy: -0.001 local terms energy: -36.614312 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.347 flat angles P-C4'-P energy: -4.115 tors. eta vs tors. theta energy: -8.001 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -118.304015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.304015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.704015 (E_RNA) where: Base-Base interactions energy: -66.394 where: short stacking energy: -22.218 Base-Backbone interact. energy: -0.075 local terms energy: -30.235296 where: bonds (distance) C4'-P energy: -7.675 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.650 flat angles P-C4'-P energy: -2.356 tors. eta vs tors. theta energy: -3.492 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -123.933713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.933713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.333713 (E_RNA) where: Base-Base interactions energy: -71.823 where: short stacking energy: -33.441 Base-Backbone interact. energy: -0.000 local terms energy: -30.510841 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -5.422 flat angles P-C4'-P energy: -1.541 tors. eta vs tors. theta energy: -7.665 Dist. restrs. and SS energy: -21.600 (S_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: 113 Temperature: 1.050000 Total energy: -121.848924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.848924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.248924 (E_RNA) where: Base-Base interactions energy: -66.390 where: short stacking energy: -26.113 Base-Backbone interact. energy: -0.002 local terms energy: -33.857366 where: bonds (distance) C4'-P energy: -6.329 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.509 flat angles P-C4'-P energy: -4.640 tors. eta vs tors. theta energy: -5.976 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.100000 Total energy: -122.148099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.148099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.548099 (E_RNA) where: Base-Base interactions energy: -67.575 where: short stacking energy: -27.748 Base-Backbone interact. energy: -0.132 local terms energy: -32.841030 where: bonds (distance) C4'-P energy: -5.990 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -6.204 flat angles P-C4'-P energy: -4.338 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -122.068533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.068533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.001642 (E_RNA) where: Base-Base interactions energy: -73.237 where: short stacking energy: -35.934 Base-Backbone interact. energy: -0.001 local terms energy: -34.763810 where: bonds (distance) C4'-P energy: -7.427 bonds (distance) P-C4' energy: -6.872 flat angles C4'-P-C4' energy: -7.776 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: -14.067 (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: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -114.050161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.050161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.268004 (E_RNA) where: Base-Base interactions energy: -63.692 where: short stacking energy: -24.827 Base-Backbone interact. energy: -0.298 local terms energy: -32.277751 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -7.068 flat angles P-C4'-P energy: -4.417 tors. eta vs tors. theta energy: -3.481 Dist. restrs. and SS energy: -17.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -114.630220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.630220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.030220 (E_RNA) where: Base-Base interactions energy: -62.790 where: short stacking energy: -27.501 Base-Backbone interact. energy: -0.000 local terms energy: -30.240056 where: bonds (distance) C4'-P energy: -4.694 bonds (distance) P-C4' energy: -7.371 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -4.260 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -116.210669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.210669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.567601 (E_RNA) where: Base-Base interactions energy: -61.661 where: short stacking energy: -28.138 Base-Backbone interact. energy: -0.004 local terms energy: -36.902689 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -8.053 flat angles P-C4'-P energy: -3.872 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: -17.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -110.649643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.649643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.049643 (E_RNA) where: Base-Base interactions energy: -60.251 where: short stacking energy: -15.810 Base-Backbone interact. energy: -0.000 local terms energy: -28.798283 where: bonds (distance) C4'-P energy: -6.893 bonds (distance) P-C4' energy: -4.319 flat angles C4'-P-C4' energy: -6.561 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: -6.204 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -122.198043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.198043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.598043 (E_RNA) where: Base-Base interactions energy: -70.683 where: short stacking energy: -27.503 Base-Backbone interact. energy: -0.016 local terms energy: -29.899873 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -7.538 flat angles C4'-P-C4' energy: -8.239 flat angles P-C4'-P energy: -4.675 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -124.547500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.547500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.947500 (E_RNA) where: Base-Base interactions energy: -69.182 where: short stacking energy: -31.559 Base-Backbone interact. energy: -0.006 local terms energy: -33.759224 where: bonds (distance) C4'-P energy: -4.197 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.798 flat angles P-C4'-P energy: -4.137 tors. eta vs tors. theta energy: -7.539 Dist. restrs. and SS energy: -21.600 (S_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: 114 Temperature: 1.000000 Total energy: -126.760674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.760674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.160674 (E_RNA) where: Base-Base interactions energy: -71.997 where: short stacking energy: -30.384 Base-Backbone interact. energy: -0.000 local terms energy: -33.163455 where: bonds (distance) C4'-P energy: -6.288 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.039 flat angles P-C4'-P energy: -3.455 tors. eta vs tors. theta energy: -7.975 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -122.295811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.295811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.695811 (E_RNA) where: Base-Base interactions energy: -71.078 where: short stacking energy: -29.454 Base-Backbone interact. energy: -0.056 local terms energy: -29.561500 where: bonds (distance) C4'-P energy: -5.894 bonds (distance) P-C4' energy: -6.529 flat angles C4'-P-C4' energy: -5.044 flat angles P-C4'-P energy: -5.040 tors. eta vs tors. theta energy: -7.053 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -110.775840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.775840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.996123 (E_RNA) where: Base-Base interactions energy: -62.849 where: short stacking energy: -16.880 Base-Backbone interact. energy: -0.015 local terms energy: -28.131992 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -6.957 flat angles P-C4'-P energy: -2.417 tors. eta vs tors. theta energy: -3.711 Dist. restrs. and SS energy: -19.780 (S_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: 114 Temperature: 1.150000 Total energy: -119.011892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.011892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.411892 (E_RNA) where: Base-Base interactions energy: -64.579 where: short stacking energy: -28.264 Base-Backbone interact. energy: -1.181 local terms energy: -31.652077 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -5.131 flat angles C4'-P-C4' energy: -7.297 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -5.257 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -117.736608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.736608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.136608 (E_RNA) where: Base-Base interactions energy: -63.623 where: short stacking energy: -28.625 Base-Backbone interact. energy: 2.485 local terms energy: -34.998618 where: bonds (distance) C4'-P energy: -8.789 bonds (distance) P-C4' energy: -6.822 flat angles C4'-P-C4' energy: -6.184 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -6.785 Dist. restrs. and SS energy: -21.600 (S_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: 114 Temperature: 1.250000 Total energy: -122.740687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.740687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.956928 (E_RNA) where: Base-Base interactions energy: -70.827 where: short stacking energy: -27.012 Base-Backbone interact. energy: -0.175 local terms energy: -31.954676 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -5.938 flat angles P-C4'-P energy: -3.967 tors. eta vs tors. theta energy: -6.040 Dist. restrs. and SS energy: -19.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -118.119529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.119529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.519529 (E_RNA) where: Base-Base interactions energy: -65.663 where: short stacking energy: -25.445 Base-Backbone interact. energy: -0.002 local terms energy: -30.854176 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -4.933 flat angles C4'-P-C4' energy: -6.911 flat angles P-C4'-P energy: -2.754 tors. eta vs tors. theta energy: -7.807 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -105.481589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.481589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.798632 (E_RNA) where: Base-Base interactions energy: -60.392 where: short stacking energy: -27.720 Base-Backbone interact. energy: -0.082 local terms energy: -27.324162 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -6.427 flat angles C4'-P-C4' energy: -6.318 flat angles P-C4'-P energy: -5.772 tors. eta vs tors. theta energy: -2.428 Dist. restrs. and SS energy: -17.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -122.323414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.323414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.723414 (E_RNA) where: Base-Base interactions energy: -68.281 where: short stacking energy: -26.131 Base-Backbone interact. energy: -0.098 local terms energy: -32.344532 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -8.624 flat angles P-C4'-P energy: -5.374 tors. eta vs tors. theta energy: -1.938 Dist. restrs. and SS energy: -21.600 (S_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: 0.950000 Total energy: -125.924680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.924680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.324680 (E_RNA) where: Base-Base interactions energy: -73.985 where: short stacking energy: -18.028 Base-Backbone interact. energy: -0.375 local terms energy: -29.964649 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -6.723 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -2.141 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -122.072231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.072231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.472231 (E_RNA) where: Base-Base interactions energy: -73.238 where: short stacking energy: -25.016 Base-Backbone interact. energy: -0.039 local terms energy: -27.195392 where: bonds (distance) C4'-P energy: -6.795 bonds (distance) P-C4' energy: -7.845 flat angles C4'-P-C4' energy: -6.795 flat angles P-C4'-P energy: -2.128 tors. eta vs tors. theta energy: -3.633 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -123.621364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.621364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.822847 (E_RNA) where: Base-Base interactions energy: -68.836 where: short stacking energy: -30.667 Base-Backbone interact. energy: -0.002 local terms energy: -34.984929 where: bonds (distance) C4'-P energy: -7.819 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -9.183 flat angles P-C4'-P energy: -0.601 tors. eta vs tors. theta energy: -8.556 Dist. restrs. and SS energy: -19.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -118.031256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.031256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.431256 (E_RNA) where: Base-Base interactions energy: -63.261 where: short stacking energy: -24.288 Base-Backbone interact. energy: -0.000 local terms energy: -33.170059 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -7.436 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -6.477 Dist. restrs. and SS energy: -21.600 (S_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: 115 Temperature: 1.150000 Total energy: -121.596540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.596540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.996540 (E_RNA) where: Base-Base interactions energy: -70.263 where: short stacking energy: -28.092 Base-Backbone interact. energy: -0.001 local terms energy: -29.732585 where: bonds (distance) C4'-P energy: -5.957 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.149 flat angles P-C4'-P energy: -4.546 tors. eta vs tors. theta energy: -3.996 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -120.268962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.268962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.668962 (E_RNA) where: Base-Base interactions energy: -62.706 where: short stacking energy: -24.171 Base-Backbone interact. energy: -1.056 local terms energy: -34.907314 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -8.580 flat angles P-C4'-P energy: -5.108 tors. eta vs tors. theta energy: -5.401 Dist. restrs. and SS energy: -21.600 (S_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: 115 Temperature: 1.250000 Total energy: -118.376029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.376029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.776029 (E_RNA) where: Base-Base interactions energy: -68.575 where: short stacking energy: -30.822 Base-Backbone interact. energy: -0.026 local terms energy: -28.175264 where: bonds (distance) C4'-P energy: -4.284 bonds (distance) P-C4' energy: -4.069 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -6.403 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -117.635389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.635389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.315760 (E_RNA) where: Base-Base interactions energy: -67.911 where: short stacking energy: -27.777 Base-Backbone interact. energy: -0.001 local terms energy: -32.403532 where: bonds (distance) C4'-P energy: -7.969 bonds (distance) P-C4' energy: -8.112 flat angles C4'-P-C4' energy: -6.309 flat angles P-C4'-P energy: -3.414 tors. eta vs tors. theta energy: -6.599 Dist. restrs. and SS energy: -17.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -108.321271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.321271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.721271 (E_RNA) where: Base-Base interactions energy: -65.251 where: short stacking energy: -28.125 Base-Backbone interact. energy: 0.153 local terms energy: -21.623111 where: bonds (distance) C4'-P energy: -2.063 bonds (distance) P-C4' energy: -6.247 flat angles C4'-P-C4' energy: -4.119 flat angles P-C4'-P energy: -3.396 tors. eta vs tors. theta energy: -5.798 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -123.059942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.059942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.459942 (E_RNA) where: Base-Base interactions energy: -67.309 where: short stacking energy: -30.294 Base-Backbone interact. energy: -0.000 local terms energy: -34.150197 where: bonds (distance) C4'-P energy: -6.093 bonds (distance) P-C4' energy: -7.364 flat angles C4'-P-C4' energy: -8.476 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -6.872 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -116.985875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.985875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.385875 (E_RNA) where: Base-Base interactions energy: -64.316 where: short stacking energy: -20.192 Base-Backbone interact. energy: -0.018 local terms energy: -31.051692 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -6.595 flat angles P-C4'-P energy: -3.304 tors. eta vs tors. theta energy: -4.021 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -129.118166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.118166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.518166 (E_RNA) where: Base-Base interactions energy: -67.915 where: short stacking energy: -32.460 Base-Backbone interact. energy: -0.002 local terms energy: -39.600991 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -8.210 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -8.785 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -118.822405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.822405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.266301 (E_RNA) where: Base-Base interactions energy: -75.306 where: short stacking energy: -26.156 Base-Backbone interact. energy: -0.381 local terms energy: -32.579184 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -6.609 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: -4.829 Dist. restrs. and SS energy: -10.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -125.111816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.111816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.511816 (E_RNA) where: Base-Base interactions energy: -63.811 where: short stacking energy: -33.587 Base-Backbone interact. energy: 1.399 local terms energy: -41.099707 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -8.099 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -119.130092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.130092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.530092 (E_RNA) where: Base-Base interactions energy: -64.407 where: short stacking energy: -26.540 Base-Backbone interact. energy: -1.055 local terms energy: -32.068585 where: bonds (distance) C4'-P energy: -3.870 bonds (distance) P-C4' energy: -8.364 flat angles C4'-P-C4' energy: -7.128 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -6.519 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -111.281439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.281439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.681439 (E_RNA) where: Base-Base interactions energy: -61.481 where: short stacking energy: -23.623 Base-Backbone interact. energy: -0.001 local terms energy: -28.199560 where: bonds (distance) C4'-P energy: -6.703 bonds (distance) P-C4' energy: -6.330 flat angles C4'-P-C4' energy: -8.487 flat angles P-C4'-P energy: -1.164 tors. eta vs tors. theta energy: -5.516 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.250000 Total energy: -116.554391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.554391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.954391 (E_RNA) where: Base-Base interactions energy: -67.698 where: short stacking energy: -29.921 Base-Backbone interact. energy: -0.498 local terms energy: -26.758728 where: bonds (distance) C4'-P energy: -6.477 bonds (distance) P-C4' energy: -5.918 flat angles C4'-P-C4' energy: -6.833 flat angles P-C4'-P energy: -0.802 tors. eta vs tors. theta energy: -6.729 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -116.220486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.220486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.620486 (E_RNA) where: Base-Base interactions energy: -63.150 where: short stacking energy: -26.953 Base-Backbone interact. energy: -0.000 local terms energy: -31.470472 where: bonds (distance) C4'-P energy: -5.874 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -6.453 flat angles P-C4'-P energy: -4.289 tors. eta vs tors. theta energy: -5.735 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -107.878617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.878617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.278617 (E_RNA) where: Base-Base interactions energy: -62.564 where: short stacking energy: -21.360 Base-Backbone interact. energy: -0.114 local terms energy: -23.600555 where: bonds (distance) C4'-P energy: -3.532 bonds (distance) P-C4' energy: -5.293 flat angles C4'-P-C4' energy: -7.718 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -130.254340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.254340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.654340 (E_RNA) where: Base-Base interactions energy: -71.027 where: short stacking energy: -34.257 Base-Backbone interact. energy: -0.394 local terms energy: -37.232991 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -8.896 flat angles P-C4'-P energy: -3.961 tors. eta vs tors. theta energy: -7.667 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -123.707079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.707079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.107079 (E_RNA) where: Base-Base interactions energy: -64.980 where: short stacking energy: -27.142 Base-Backbone interact. energy: -0.978 local terms energy: -36.148801 where: bonds (distance) C4'-P energy: -6.867 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -8.683 flat angles P-C4'-P energy: -4.985 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: -21.600 (S_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: 117 Temperature: 1.000000 Total energy: -119.882563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.882563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.282563 (E_RNA) where: Base-Base interactions energy: -69.559 where: short stacking energy: -22.617 Base-Backbone interact. energy: 0.494 local terms energy: -29.216990 where: bonds (distance) C4'-P energy: -6.450 bonds (distance) P-C4' energy: -6.018 flat angles C4'-P-C4' energy: -5.835 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -4.024 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -121.944415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.944415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.009349 (E_RNA) where: Base-Base interactions energy: -73.408 where: short stacking energy: -28.321 Base-Backbone interact. energy: -0.002 local terms energy: -30.599785 where: bonds (distance) C4'-P energy: -6.578 bonds (distance) P-C4' energy: -7.879 flat angles C4'-P-C4' energy: -6.853 flat angles P-C4'-P energy: -2.794 tors. eta vs tors. theta energy: -6.496 Dist. restrs. and SS energy: -17.935 (S_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: 117 Temperature: 1.100000 Total energy: -115.762280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.762280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.162280 (E_RNA) where: Base-Base interactions energy: -65.893 where: short stacking energy: -31.172 Base-Backbone interact. energy: 1.530 local terms energy: -29.798703 where: bonds (distance) C4'-P energy: -7.328 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -7.861 flat angles P-C4'-P energy: -1.159 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: -21.600 (S_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: 1.150000 Total energy: -118.050913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.050913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.285564 (E_RNA) where: Base-Base interactions energy: -68.681 where: short stacking energy: -29.707 Base-Backbone interact. energy: -0.395 local terms energy: -29.209066 where: bonds (distance) C4'-P energy: -5.724 bonds (distance) P-C4' energy: -3.294 flat angles C4'-P-C4' energy: -8.319 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: -7.173 Dist. restrs. and SS energy: -19.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -109.868827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.868827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.268827 (E_RNA) where: Base-Base interactions energy: -63.767 where: short stacking energy: -29.741 Base-Backbone interact. energy: -0.379 local terms energy: -24.122654 where: bonds (distance) C4'-P energy: -1.788 bonds (distance) P-C4' energy: -5.635 flat angles C4'-P-C4' energy: -8.215 flat angles P-C4'-P energy: -2.849 tors. eta vs tors. theta energy: -5.635 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -119.419078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.419078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.819078 (E_RNA) where: Base-Base interactions energy: -69.470 where: short stacking energy: -23.479 Base-Backbone interact. energy: 2.969 local terms energy: -31.317696 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -4.989 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -3.941 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -111.132610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.132610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.532610 (E_RNA) where: Base-Base interactions energy: -61.768 where: short stacking energy: -26.187 Base-Backbone interact. energy: 0.022 local terms energy: -27.786896 where: bonds (distance) C4'-P energy: -5.841 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -5.547 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: -2.596 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -116.279970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.279970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.679970 (E_RNA) where: Base-Base interactions energy: -65.474 where: short stacking energy: -26.763 Base-Backbone interact. energy: -0.868 local terms energy: -28.338808 where: bonds (distance) C4'-P energy: -7.438 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -4.106 flat angles P-C4'-P energy: -2.620 tors. eta vs tors. theta energy: -5.538 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -127.167463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.167463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.567463 (E_RNA) where: Base-Base interactions energy: -70.546 where: short stacking energy: -26.966 Base-Backbone interact. energy: -1.054 local terms energy: -33.967261 where: bonds (distance) C4'-P energy: -5.705 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -8.177 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -6.244 Dist. restrs. and SS energy: -21.600 (S_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: 0.950000 Total energy: -125.244177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.244177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.466114 (E_RNA) where: Base-Base interactions energy: -71.292 where: short stacking energy: -26.310 Base-Backbone interact. energy: -0.003 local terms energy: -34.170196 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -6.491 flat angles C4'-P-C4' energy: -8.159 flat angles P-C4'-P energy: -4.016 tors. eta vs tors. theta energy: -6.861 Dist. restrs. and SS energy: -19.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -127.949384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.949384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.349384 (E_RNA) where: Base-Base interactions energy: -71.579 where: short stacking energy: -31.651 Base-Backbone interact. energy: -0.380 local terms energy: -34.390775 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -5.605 flat angles P-C4'-P energy: -3.604 tors. eta vs tors. theta energy: -7.575 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -113.460011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.460011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.663584 (E_RNA) where: Base-Base interactions energy: -63.631 where: short stacking energy: -22.509 Base-Backbone interact. energy: -0.078 local terms energy: -29.954207 where: bonds (distance) C4'-P energy: -6.852 bonds (distance) P-C4' energy: -8.771 flat angles C4'-P-C4' energy: -7.132 flat angles P-C4'-P energy: -4.223 tors. eta vs tors. theta energy: -2.976 Dist. restrs. and SS energy: -19.796 (S_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: 118 Temperature: 1.100000 Total energy: -123.841961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.841961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.241961 (E_RNA) where: Base-Base interactions energy: -69.521 where: short stacking energy: -30.932 Base-Backbone interact. energy: -1.030 local terms energy: -31.691032 where: bonds (distance) C4'-P energy: -5.663 bonds (distance) P-C4' energy: -6.631 flat angles C4'-P-C4' energy: -5.564 flat angles P-C4'-P energy: -4.870 tors. eta vs tors. theta energy: -8.964 Dist. restrs. and SS energy: -21.600 (S_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: 118 Temperature: 1.150000 Total energy: -118.494428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.494428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.894428 (E_RNA) where: Base-Base interactions energy: -68.227 where: short stacking energy: -29.282 Base-Backbone interact. energy: -0.001 local terms energy: -28.666082 where: bonds (distance) C4'-P energy: -7.314 bonds (distance) P-C4' energy: -6.502 flat angles C4'-P-C4' energy: -6.647 flat angles P-C4'-P energy: -3.301 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -109.911487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.911487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.114709 (E_RNA) where: Base-Base interactions energy: -63.123 where: short stacking energy: -23.806 Base-Backbone interact. energy: -0.090 local terms energy: -26.902001 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -7.677 flat angles C4'-P-C4' energy: -7.950 flat angles P-C4'-P energy: -4.608 tors. eta vs tors. theta energy: -0.358 Dist. restrs. and SS energy: -19.797 (S_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: 118 Temperature: 1.250000 Total energy: -113.021512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.021512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.579582 (E_RNA) where: Base-Base interactions energy: -64.830 where: short stacking energy: -32.130 Base-Backbone interact. energy: -0.000 local terms energy: -32.749732 where: bonds (distance) C4'-P energy: -5.676 bonds (distance) P-C4' energy: -6.159 flat angles C4'-P-C4' energy: -7.258 flat angles P-C4'-P energy: -4.850 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: -15.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -117.971452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.971452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.371452 (E_RNA) where: Base-Base interactions energy: -65.550 where: short stacking energy: -28.574 Base-Backbone interact. energy: -0.000 local terms energy: -30.820913 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -6.631 flat angles C4'-P-C4' energy: -4.921 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -8.096 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -114.889955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.889955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.289955 (E_RNA) where: Base-Base interactions energy: -61.328 where: short stacking energy: -25.493 Base-Backbone interact. energy: -1.678 local terms energy: -30.283834 where: bonds (distance) C4'-P energy: -5.552 bonds (distance) P-C4' energy: -6.383 flat angles C4'-P-C4' energy: -7.646 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -128.163152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.163152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.563152 (E_RNA) where: Base-Base interactions energy: -76.272 where: short stacking energy: -25.638 Base-Backbone interact. energy: -0.954 local terms energy: -29.337112 where: bonds (distance) C4'-P energy: -5.556 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -7.442 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -2.723 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -122.019041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.019041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.419041 (E_RNA) where: Base-Base interactions energy: -65.607 where: short stacking energy: -24.918 Base-Backbone interact. energy: -1.206 local terms energy: -33.606083 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -7.128 flat angles C4'-P-C4' energy: -5.935 flat angles P-C4'-P energy: -4.168 tors. eta vs tors. theta energy: -7.454 Dist. restrs. and SS energy: -21.600 (S_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: 119 Temperature: 1.000000 Total energy: -125.247076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.247076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.647076 (E_RNA) where: Base-Base interactions energy: -69.148 where: short stacking energy: -31.264 Base-Backbone interact. energy: -0.000 local terms energy: -34.499322 where: bonds (distance) C4'-P energy: -6.196 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -8.419 flat angles P-C4'-P energy: -4.443 tors. eta vs tors. theta energy: -6.347 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -123.346066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.346066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.746066 (E_RNA) where: Base-Base interactions energy: -68.897 where: short stacking energy: -31.774 Base-Backbone interact. energy: -0.177 local terms energy: -32.671739 where: bonds (distance) C4'-P energy: -6.227 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.494 flat angles P-C4'-P energy: -4.196 tors. eta vs tors. theta energy: -6.348 Dist. restrs. and SS energy: -21.600 (S_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: 119 Temperature: 1.100000 Total energy: -113.105255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.105255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.505255 (E_RNA) where: Base-Base interactions energy: -64.176 where: short stacking energy: -24.985 Base-Backbone interact. energy: -1.132 local terms energy: -26.197546 where: bonds (distance) C4'-P energy: -8.751 bonds (distance) P-C4' energy: -5.064 flat angles C4'-P-C4' energy: -5.964 flat angles P-C4'-P energy: -5.428 tors. eta vs tors. theta energy: -0.991 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -116.394754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.394754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.794754 (E_RNA) where: Base-Base interactions energy: -61.065 where: short stacking energy: -20.351 Base-Backbone interact. energy: -0.444 local terms energy: -33.285973 where: bonds (distance) C4'-P energy: -7.046 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -9.165 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -1.482 Dist. restrs. and SS energy: -21.600 (S_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: 119 Temperature: 1.200000 Total energy: -117.014486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.014486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.414486 (E_RNA) where: Base-Base interactions energy: -64.129 where: short stacking energy: -28.572 Base-Backbone interact. energy: -0.000 local terms energy: -31.285304 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -6.135 flat angles C4'-P-C4' energy: -6.808 flat angles P-C4'-P energy: -3.530 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: -21.600 (S_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: 119 Temperature: 1.250000 Total energy: -122.045093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.045093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.445093 (E_RNA) where: Base-Base interactions energy: -70.427 where: short stacking energy: -30.793 Base-Backbone interact. energy: -0.000 local terms energy: -30.017641 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -7.376 flat angles C4'-P-C4' energy: -6.392 flat angles P-C4'-P energy: -4.141 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -110.972630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.972630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.372630 (E_RNA) where: Base-Base interactions energy: -69.206 where: short stacking energy: -31.082 Base-Backbone interact. energy: -0.003 local terms energy: -20.163664 where: bonds (distance) C4'-P energy: -2.943 bonds (distance) P-C4' energy: -6.357 flat angles C4'-P-C4' energy: -7.545 flat angles P-C4'-P energy: 0.717 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -109.890916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.890916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.290916 (E_RNA) where: Base-Base interactions energy: -62.832 where: short stacking energy: -24.548 Base-Backbone interact. energy: -0.002 local terms energy: -25.456695 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -5.159 flat angles C4'-P-C4' energy: -7.470 flat angles P-C4'-P energy: -4.822 tors. eta vs tors. theta energy: -1.333 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -126.841403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.841403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.241403 (E_RNA) where: Base-Base interactions energy: -68.099 where: short stacking energy: -31.834 Base-Backbone interact. energy: -0.865 local terms energy: -36.277281 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -6.220 flat angles P-C4'-P energy: -4.764 tors. eta vs tors. theta energy: -8.361 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -124.672177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.672177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.072177 (E_RNA) where: Base-Base interactions energy: -68.906 where: short stacking energy: -31.312 Base-Backbone interact. energy: -0.005 local terms energy: -34.161161 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -7.448 flat angles P-C4'-P energy: -1.287 tors. eta vs tors. theta energy: -8.880 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -128.833826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.833826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.233826 (E_RNA) where: Base-Base interactions energy: -68.581 where: short stacking energy: -28.440 Base-Backbone interact. energy: -0.348 local terms energy: -38.304975 where: bonds (distance) C4'-P energy: -6.504 bonds (distance) P-C4' energy: -7.315 flat angles C4'-P-C4' energy: -9.203 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -7.777 Dist. restrs. and SS energy: -21.600 (S_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: 120 Temperature: 1.050000 Total energy: -124.779396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.779396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.179396 (E_RNA) where: Base-Base interactions energy: -67.841 where: short stacking energy: -28.064 Base-Backbone interact. energy: -0.179 local terms energy: -35.159395 where: bonds (distance) C4'-P energy: -4.532 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.673 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -8.197 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -113.541202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.541202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.941202 (E_RNA) where: Base-Base interactions energy: -61.743 where: short stacking energy: -19.338 Base-Backbone interact. energy: -0.010 local terms energy: -30.187510 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -7.329 flat angles P-C4'-P energy: -1.509 tors. eta vs tors. theta energy: -4.006 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -119.585417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.585417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.985417 (E_RNA) where: Base-Base interactions energy: -65.689 where: short stacking energy: -24.329 Base-Backbone interact. energy: -0.096 local terms energy: -32.200573 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -7.545 flat angles C4'-P-C4' energy: -8.963 flat angles P-C4'-P energy: -3.523 tors. eta vs tors. theta energy: -4.068 Dist. restrs. and SS energy: -21.600 (S_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: 120 Temperature: 1.200000 Total energy: -115.921055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.921055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.321055 (E_RNA) where: Base-Base interactions energy: -62.775 where: short stacking energy: -28.920 Base-Backbone interact. energy: -0.000 local terms energy: -31.545318 where: bonds (distance) C4'-P energy: -9.136 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -7.084 flat angles P-C4'-P energy: -0.169 tors. eta vs tors. theta energy: -7.108 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -114.094330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.094330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.494330 (E_RNA) where: Base-Base interactions energy: -61.970 where: short stacking energy: -22.088 Base-Backbone interact. energy: -0.001 local terms energy: -30.522947 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -3.455 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: -5.097 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -115.553632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.553632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.743839 (E_RNA) where: Base-Base interactions energy: -65.972 where: short stacking energy: -33.964 Base-Backbone interact. energy: -0.001 local terms energy: -31.771017 where: bonds (distance) C4'-P energy: -4.633 bonds (distance) P-C4' energy: -6.177 flat angles C4'-P-C4' energy: -6.962 flat angles P-C4'-P energy: -3.763 tors. eta vs tors. theta energy: -10.236 Dist. restrs. and SS energy: -17.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -107.817203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.817203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.441871 (E_RNA) where: Base-Base interactions energy: -66.302 where: short stacking energy: -33.007 Base-Backbone interact. energy: -0.006 local terms energy: -24.133790 where: bonds (distance) C4'-P energy: -4.259 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -3.346 flat angles P-C4'-P energy: -1.718 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: -17.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -128.504075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.504075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.712100 (E_RNA) where: Base-Base interactions energy: -75.189 where: short stacking energy: -29.348 Base-Backbone interact. energy: -0.000 local terms energy: -33.523251 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -8.500 flat angles C4'-P-C4' energy: -7.478 flat angles P-C4'-P energy: -3.783 tors. eta vs tors. theta energy: -6.981 Dist. restrs. and SS energy: -19.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -127.373910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.373910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.773910 (E_RNA) where: Base-Base interactions energy: -70.090 where: short stacking energy: -31.768 Base-Backbone interact. energy: -0.002 local terms energy: -35.681915 where: bonds (distance) C4'-P energy: -7.291 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -7.355 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -6.039 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -131.034117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.034117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.434117 (E_RNA) where: Base-Base interactions energy: -69.322 where: short stacking energy: -29.632 Base-Backbone interact. energy: -0.000 local terms energy: -40.111569 where: bonds (distance) C4'-P energy: -6.904 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -9.516 flat angles P-C4'-P energy: -6.082 tors. eta vs tors. theta energy: -8.283 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -114.147588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.147588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.547588 (E_RNA) where: Base-Base interactions energy: -65.100 where: short stacking energy: -23.613 Base-Backbone interact. energy: -0.061 local terms energy: -27.386499 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -6.361 flat angles C4'-P-C4' energy: -6.177 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: -21.600 (S_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: 121 Temperature: 1.100000 Total energy: -121.886041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.886041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.121821 (E_RNA) where: Base-Base interactions energy: -70.706 where: short stacking energy: -27.848 Base-Backbone interact. energy: -0.001 local terms energy: -31.414814 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -6.540 flat angles C4'-P-C4' energy: -5.030 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: -19.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -115.907878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.907878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.307878 (E_RNA) where: Base-Base interactions energy: -60.971 where: short stacking energy: -22.290 Base-Backbone interact. energy: 0.342 local terms energy: -33.678893 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -8.021 flat angles P-C4'-P energy: -2.638 tors. eta vs tors. theta energy: -5.559 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -110.159199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.159199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.559199 (E_RNA) where: Base-Base interactions energy: -62.646 where: short stacking energy: -20.346 Base-Backbone interact. energy: -1.005 local terms energy: -24.907383 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -6.266 flat angles C4'-P-C4' energy: -5.334 flat angles P-C4'-P energy: -1.766 tors. eta vs tors. theta energy: -3.698 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -114.291121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.291121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.422843 (E_RNA) where: Base-Base interactions energy: -62.087 where: short stacking energy: -31.702 Base-Backbone interact. energy: -0.000 local terms energy: -34.335817 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -6.036 flat angles P-C4'-P energy: -2.094 tors. eta vs tors. theta energy: -9.285 Dist. restrs. and SS energy: -17.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -114.708106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.708106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.108106 (E_RNA) where: Base-Base interactions energy: -59.808 where: short stacking energy: -26.414 Base-Backbone interact. energy: -0.002 local terms energy: -33.298656 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -6.480 flat angles C4'-P-C4' energy: -8.515 flat angles P-C4'-P energy: -4.793 tors. eta vs tors. theta energy: -6.163 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -111.253954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.253954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.653954 (E_RNA) where: Base-Base interactions energy: -63.444 where: short stacking energy: -27.692 Base-Backbone interact. energy: 0.560 local terms energy: -26.769243 where: bonds (distance) C4'-P energy: -3.104 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: -3.452 tors. eta vs tors. theta energy: -2.911 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -129.483488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.483488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.883488 (E_RNA) where: Base-Base interactions energy: -72.008 where: short stacking energy: -28.810 Base-Backbone interact. energy: -0.000 local terms energy: -35.875190 where: bonds (distance) C4'-P energy: -7.497 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -7.669 flat angles P-C4'-P energy: -4.706 tors. eta vs tors. theta energy: -7.385 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -127.669753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.669753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.069753 (E_RNA) where: Base-Base interactions energy: -75.523 where: short stacking energy: -30.144 Base-Backbone interact. energy: -0.000 local terms energy: -30.546947 where: bonds (distance) C4'-P energy: -6.201 bonds (distance) P-C4' energy: -5.914 flat angles C4'-P-C4' energy: -6.966 flat angles P-C4'-P energy: -4.328 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -123.864709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.864709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.264709 (E_RNA) where: Base-Base interactions energy: -70.649 where: short stacking energy: -24.824 Base-Backbone interact. energy: -0.018 local terms energy: -31.597841 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -6.914 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -4.473 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -121.290883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.290883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.690883 (E_RNA) where: Base-Base interactions energy: -65.557 where: short stacking energy: -32.405 Base-Backbone interact. energy: -0.571 local terms energy: -33.562363 where: bonds (distance) C4'-P energy: -5.067 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -7.198 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -123.834764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.834764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.234764 (E_RNA) where: Base-Base interactions energy: -69.455 where: short stacking energy: -34.572 Base-Backbone interact. energy: -0.164 local terms energy: -32.616599 where: bonds (distance) C4'-P energy: -6.429 bonds (distance) P-C4' energy: -6.097 flat angles C4'-P-C4' energy: -6.116 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -118.083422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.083422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.483422 (E_RNA) where: Base-Base interactions energy: -68.359 where: short stacking energy: -33.946 Base-Backbone interact. energy: -0.001 local terms energy: -28.123409 where: bonds (distance) C4'-P energy: -6.109 bonds (distance) P-C4' energy: -4.129 flat angles C4'-P-C4' energy: -8.006 flat angles P-C4'-P energy: -1.134 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -112.088080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.088080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.488080 (E_RNA) where: Base-Base interactions energy: -63.823 where: short stacking energy: -26.670 Base-Backbone interact. energy: -0.335 local terms energy: -26.329979 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -3.794 flat angles C4'-P-C4' energy: -8.139 flat angles P-C4'-P energy: -4.263 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: -21.600 (S_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: 122 Temperature: 1.250000 Total energy: -107.312423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.312423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.712423 (E_RNA) where: Base-Base interactions energy: -57.503 where: short stacking energy: -15.445 Base-Backbone interact. energy: -0.040 local terms energy: -28.169454 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -5.278 flat angles P-C4'-P energy: -3.584 tors. eta vs tors. theta energy: -2.417 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -119.105358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.105358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.505358 (E_RNA) where: Base-Base interactions energy: -66.844 where: short stacking energy: -29.035 Base-Backbone interact. energy: -0.000 local terms energy: -30.660825 where: bonds (distance) C4'-P energy: -6.280 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.115 flat angles P-C4'-P energy: -1.926 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -103.700924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.700924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.183488 (E_RNA) where: Base-Base interactions energy: -54.220 where: short stacking energy: -24.217 Base-Backbone interact. energy: -0.006 local terms energy: -31.956771 where: bonds (distance) C4'-P energy: -6.777 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.905 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -3.630 Dist. restrs. and SS energy: -17.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -128.568988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.568988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.968988 (E_RNA) where: Base-Base interactions energy: -71.972 where: short stacking energy: -29.794 Base-Backbone interact. energy: -0.000 local terms energy: -34.996587 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -8.378 flat angles P-C4'-P energy: -3.649 tors. eta vs tors. theta energy: -6.688 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -130.434681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.434681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.834681 (E_RNA) where: Base-Base interactions energy: -74.455 where: short stacking energy: -28.293 Base-Backbone interact. energy: -0.057 local terms energy: -34.323077 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -6.852 flat angles C4'-P-C4' energy: -6.261 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -6.191 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -122.267031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.267031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.667031 (E_RNA) where: Base-Base interactions energy: -66.405 where: short stacking energy: -25.290 Base-Backbone interact. energy: -0.921 local terms energy: -33.341796 where: bonds (distance) C4'-P energy: -5.394 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -8.962 flat angles P-C4'-P energy: -5.356 tors. eta vs tors. theta energy: -5.669 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -124.374114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.374114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.774114 (E_RNA) where: Base-Base interactions energy: -70.225 where: short stacking energy: -34.523 Base-Backbone interact. energy: -0.000 local terms energy: -32.549297 where: bonds (distance) C4'-P energy: -6.507 bonds (distance) P-C4' energy: -8.122 flat angles C4'-P-C4' energy: -7.667 flat angles P-C4'-P energy: -2.188 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -123.097545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.097545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.497545 (E_RNA) where: Base-Base interactions energy: -69.543 where: short stacking energy: -32.365 Base-Backbone interact. energy: -0.551 local terms energy: -31.404316 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -9.045 flat angles C4'-P-C4' energy: -7.830 flat angles P-C4'-P energy: -2.793 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -121.078519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.078519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.478519 (E_RNA) where: Base-Base interactions energy: -68.521 where: short stacking energy: -18.861 Base-Backbone interact. energy: -0.118 local terms energy: -30.839016 where: bonds (distance) C4'-P energy: -6.951 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.137 flat angles P-C4'-P energy: -6.481 tors. eta vs tors. theta energy: -0.865 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -122.127492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.127492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.527492 (E_RNA) where: Base-Base interactions energy: -70.292 where: short stacking energy: -28.471 Base-Backbone interact. energy: -0.002 local terms energy: -30.233404 where: bonds (distance) C4'-P energy: -8.167 bonds (distance) P-C4' energy: -3.773 flat angles C4'-P-C4' energy: -7.057 flat angles P-C4'-P energy: -4.192 tors. eta vs tors. theta energy: -7.044 Dist. restrs. and SS energy: -21.600 (S_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: 123 Temperature: 1.250000 Total energy: -112.081235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.081235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.381963 (E_RNA) where: Base-Base interactions energy: -65.403 where: short stacking energy: -29.198 Base-Backbone interact. energy: -0.022 local terms energy: -26.956968 where: bonds (distance) C4'-P energy: -4.242 bonds (distance) P-C4' energy: -7.037 flat angles C4'-P-C4' energy: -5.402 flat angles P-C4'-P energy: -5.179 tors. eta vs tors. theta energy: -5.097 Dist. restrs. and SS energy: -19.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -106.615697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.615697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.012414 (E_RNA) where: Base-Base interactions energy: -58.459 where: short stacking energy: -22.444 Base-Backbone interact. energy: 0.043 local terms energy: -28.596977 where: bonds (distance) C4'-P energy: -4.629 bonds (distance) P-C4' energy: -7.174 flat angles C4'-P-C4' energy: -8.648 flat angles P-C4'-P energy: -4.454 tors. eta vs tors. theta energy: -3.693 Dist. restrs. and SS energy: -19.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -107.061073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.061073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.521949 (E_RNA) where: Base-Base interactions energy: -55.374 where: short stacking energy: -30.088 Base-Backbone interact. energy: -0.701 local terms energy: -33.447644 where: bonds (distance) C4'-P energy: -4.901 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.236 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -7.545 Dist. restrs. and SS energy: -17.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -127.946540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.946540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.346540 (E_RNA) where: Base-Base interactions energy: -73.803 where: short stacking energy: -30.009 Base-Backbone interact. energy: -0.063 local terms energy: -32.479922 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -9.032 flat angles C4'-P-C4' energy: -6.562 flat angles P-C4'-P energy: -3.962 tors. eta vs tors. theta energy: -4.012 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -128.469752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.469752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.869752 (E_RNA) where: Base-Base interactions energy: -67.928 where: short stacking energy: -26.634 Base-Backbone interact. energy: -0.872 local terms energy: -38.069235 where: bonds (distance) C4'-P energy: -5.749 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -8.513 flat angles P-C4'-P energy: -6.092 tors. eta vs tors. theta energy: -8.584 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -126.801633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.801633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.201633 (E_RNA) where: Base-Base interactions energy: -74.748 where: short stacking energy: -30.119 Base-Backbone interact. energy: -0.000 local terms energy: -30.453165 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -7.023 flat angles P-C4'-P energy: -0.542 tors. eta vs tors. theta energy: -7.355 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -122.352791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.352791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.752791 (E_RNA) where: Base-Base interactions energy: -63.659 where: short stacking energy: -26.973 Base-Backbone interact. energy: -0.281 local terms energy: -36.812406 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -7.093 flat angles P-C4'-P energy: -4.976 tors. eta vs tors. theta energy: -8.149 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -119.617798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.617798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.017798 (E_RNA) where: Base-Base interactions energy: -63.618 where: short stacking energy: -28.827 Base-Backbone interact. energy: -0.002 local terms energy: -34.397404 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -6.965 flat angles P-C4'-P energy: -3.869 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -119.514102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.514102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.914102 (E_RNA) where: Base-Base interactions energy: -64.224 where: short stacking energy: -32.058 Base-Backbone interact. energy: -0.000 local terms energy: -33.689659 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -7.372 flat angles P-C4'-P energy: -3.046 tors. eta vs tors. theta energy: -7.821 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -118.391201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.391201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.791201 (E_RNA) where: Base-Base interactions energy: -64.085 where: short stacking energy: -28.801 Base-Backbone interact. energy: -0.000 local terms energy: -32.706280 where: bonds (distance) C4'-P energy: -5.836 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -7.124 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -5.623 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -114.143297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.143297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.367971 (E_RNA) where: Base-Base interactions energy: -65.784 where: short stacking energy: -34.838 Base-Backbone interact. energy: -0.000 local terms energy: -28.583425 where: bonds (distance) C4'-P energy: -5.811 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -4.871 flat angles P-C4'-P energy: -1.905 tors. eta vs tors. theta energy: -8.251 Dist. restrs. and SS energy: -19.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -110.203415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.203415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.502278 (E_RNA) where: Base-Base interactions energy: -59.790 where: short stacking energy: -22.104 Base-Backbone interact. energy: -0.002 local terms energy: -30.710852 where: bonds (distance) C4'-P energy: -5.758 bonds (distance) P-C4' energy: -6.998 flat angles C4'-P-C4' energy: -6.959 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -3.860 Dist. restrs. and SS energy: -19.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -105.082881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.082881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.782125 (E_RNA) where: Base-Base interactions energy: -55.277 where: short stacking energy: -26.467 Base-Backbone interact. energy: 0.588 local terms energy: -31.092952 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -7.152 flat angles P-C4'-P energy: -3.706 tors. eta vs tors. theta energy: -6.244 Dist. restrs. and SS energy: -19.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -131.527180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.527180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.927180 (E_RNA) where: Base-Base interactions energy: -72.814 where: short stacking energy: -28.463 Base-Backbone interact. energy: -0.808 local terms energy: -36.304932 where: bonds (distance) C4'-P energy: -8.937 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -7.542 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -4.741 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -125.331645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.331645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.731645 (E_RNA) where: Base-Base interactions energy: -72.792 where: short stacking energy: -23.064 Base-Backbone interact. energy: -0.046 local terms energy: -30.893042 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -8.315 flat angles P-C4'-P energy: -3.468 tors. eta vs tors. theta energy: -2.947 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -126.480958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.480958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.880958 (E_RNA) where: Base-Base interactions energy: -71.259 where: short stacking energy: -32.262 Base-Backbone interact. energy: 0.426 local terms energy: -34.048336 where: bonds (distance) C4'-P energy: -6.218 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -7.474 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -119.462508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.462508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.862508 (E_RNA) where: Base-Base interactions energy: -64.393 where: short stacking energy: -24.706 Base-Backbone interact. energy: -0.002 local terms energy: -33.467538 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -6.662 flat angles P-C4'-P energy: -2.858 tors. eta vs tors. theta energy: -5.957 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -120.048185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.048185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.448185 (E_RNA) where: Base-Base interactions energy: -59.035 where: short stacking energy: -25.043 Base-Backbone interact. energy: -1.053 local terms energy: -38.359841 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -6.673 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -119.129330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.129330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.529330 (E_RNA) where: Base-Base interactions energy: -62.004 where: short stacking energy: -25.579 Base-Backbone interact. energy: -1.017 local terms energy: -34.507772 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -4.656 flat angles C4'-P-C4' energy: -8.694 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -7.038 Dist. restrs. and SS energy: -21.600 (S_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: 125 Temperature: 1.200000 Total energy: -101.913134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.913134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.313134 (E_RNA) where: Base-Base interactions energy: -62.385 where: short stacking energy: -25.735 Base-Backbone interact. energy: 0.022 local terms energy: -17.949925 where: bonds (distance) C4'-P energy: -7.347 bonds (distance) P-C4' energy: -1.713 flat angles C4'-P-C4' energy: -4.459 flat angles P-C4'-P energy: -2.058 tors. eta vs tors. theta energy: -2.373 Dist. restrs. and SS energy: -21.600 (S_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: 125 Temperature: 1.250000 Total energy: -113.925067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.925067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.125748 (E_RNA) where: Base-Base interactions energy: -70.315 where: short stacking energy: -31.532 Base-Backbone interact. energy: 0.418 local terms energy: -24.228565 where: bonds (distance) C4'-P energy: -2.985 bonds (distance) P-C4' energy: -2.812 flat angles C4'-P-C4' energy: -8.451 flat angles P-C4'-P energy: -3.913 tors. eta vs tors. theta energy: -6.068 Dist. restrs. and SS energy: -19.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -112.763499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.763499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.163499 (E_RNA) where: Base-Base interactions energy: -63.709 where: short stacking energy: -30.013 Base-Backbone interact. energy: -0.156 local terms energy: -27.298444 where: bonds (distance) C4'-P energy: -4.218 bonds (distance) P-C4' energy: -6.824 flat angles C4'-P-C4' energy: -7.685 flat angles P-C4'-P energy: -3.090 tors. eta vs tors. theta energy: -5.481 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -114.494318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.494318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.894318 (E_RNA) where: Base-Base interactions energy: -66.755 where: short stacking energy: -28.892 Base-Backbone interact. energy: -0.000 local terms energy: -26.138607 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -2.008 flat angles C4'-P-C4' energy: -7.808 flat angles P-C4'-P energy: -4.211 tors. eta vs tors. theta energy: -5.446 Dist. restrs. and SS energy: -21.600 (S_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: -128.446358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.446358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.846358 (E_RNA) where: Base-Base interactions energy: -71.265 where: short stacking energy: -34.241 Base-Backbone interact. energy: -0.004 local terms energy: -35.577227 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -7.655 flat angles P-C4'-P energy: -5.065 tors. eta vs tors. theta energy: -8.069 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -127.842878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.842878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.242878 (E_RNA) where: Base-Base interactions energy: -76.152 where: short stacking energy: -31.229 Base-Backbone interact. energy: 1.437 local terms energy: -31.528593 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -4.710 flat angles P-C4'-P energy: -2.752 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -124.124025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.124025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.524025 (E_RNA) where: Base-Base interactions energy: -66.297 where: short stacking energy: -26.924 Base-Backbone interact. energy: -0.130 local terms energy: -36.097669 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -7.846 flat angles C4'-P-C4' energy: -7.378 flat angles P-C4'-P energy: -4.704 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -124.425534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.425534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.825534 (E_RNA) where: Base-Base interactions energy: -70.577 where: short stacking energy: -27.196 Base-Backbone interact. energy: -1.017 local terms energy: -31.231875 where: bonds (distance) C4'-P energy: -7.728 bonds (distance) P-C4' energy: -6.293 flat angles C4'-P-C4' energy: -7.333 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -120.238108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.238108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.638108 (E_RNA) where: Base-Base interactions energy: -61.084 where: short stacking energy: -24.773 Base-Backbone interact. energy: -0.006 local terms energy: -37.547883 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -9.203 flat angles P-C4'-P energy: -3.990 tors. eta vs tors. theta energy: -6.829 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -119.508848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.508848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.908848 (E_RNA) where: Base-Base interactions energy: -63.399 where: short stacking energy: -23.902 Base-Backbone interact. energy: -0.008 local terms energy: -34.501656 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -6.850 flat angles P-C4'-P energy: -4.505 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -118.059515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.059515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.459515 (E_RNA) where: Base-Base interactions energy: -69.733 where: short stacking energy: -29.873 Base-Backbone interact. energy: -1.020 local terms energy: -25.706520 where: bonds (distance) C4'-P energy: -5.543 bonds (distance) P-C4' energy: -6.099 flat angles C4'-P-C4' energy: -7.378 flat angles P-C4'-P energy: -1.905 tors. eta vs tors. theta energy: -4.782 Dist. restrs. and SS energy: -21.600 (S_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: 126 Temperature: 1.250000 Total energy: -110.951514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.951514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.352662 (E_RNA) where: Base-Base interactions energy: -63.324 where: short stacking energy: -33.843 Base-Backbone interact. energy: -0.000 local terms energy: -32.028491 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -6.029 flat angles C4'-P-C4' energy: -8.072 flat angles P-C4'-P energy: -3.246 tors. eta vs tors. theta energy: -7.893 Dist. restrs. and SS energy: -15.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -118.330894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.330894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.730894 (E_RNA) where: Base-Base interactions energy: -64.520 where: short stacking energy: -26.419 Base-Backbone interact. energy: -0.439 local terms energy: -31.771746 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -7.057 flat angles P-C4'-P energy: -2.599 tors. eta vs tors. theta energy: -7.283 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -106.039975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.039975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.253692 (E_RNA) where: Base-Base interactions energy: -59.129 where: short stacking energy: -24.384 Base-Backbone interact. energy: -0.000 local terms energy: -27.124357 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -4.212 flat angles C4'-P-C4' energy: -7.859 flat angles P-C4'-P energy: -2.416 tors. eta vs tors. theta energy: -5.112 Dist. restrs. and SS energy: -19.786 (S_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: -129.380417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.380417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.780417 (E_RNA) where: Base-Base interactions energy: -71.236 where: short stacking energy: -36.392 Base-Backbone interact. energy: -0.000 local terms energy: -36.544131 where: bonds (distance) C4'-P energy: -8.851 bonds (distance) P-C4' energy: -7.016 flat angles C4'-P-C4' energy: -8.852 flat angles P-C4'-P energy: -3.763 tors. eta vs tors. theta energy: -8.063 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -126.799226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.799226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.006664 (E_RNA) where: Base-Base interactions energy: -72.783 where: short stacking energy: -28.480 Base-Backbone interact. energy: -0.001 local terms energy: -34.222073 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -4.647 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -7.079 Dist. restrs. and SS energy: -19.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -128.126192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.126192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.526192 (E_RNA) where: Base-Base interactions energy: -70.130 where: short stacking energy: -33.156 Base-Backbone interact. energy: -1.018 local terms energy: -35.378693 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -6.627 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: -7.237 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -124.053170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.053170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.453170 (E_RNA) where: Base-Base interactions energy: -65.400 where: short stacking energy: -30.660 Base-Backbone interact. energy: -1.054 local terms energy: -35.999351 where: bonds (distance) C4'-P energy: -6.635 bonds (distance) P-C4' energy: -7.165 flat angles C4'-P-C4' energy: -9.081 flat angles P-C4'-P energy: -5.008 tors. eta vs tors. theta energy: -8.111 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -123.260663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.260663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.660663 (E_RNA) where: Base-Base interactions energy: -69.322 where: short stacking energy: -30.449 Base-Backbone interact. energy: -0.041 local terms energy: -32.297027 where: bonds (distance) C4'-P energy: -4.061 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.056 flat angles P-C4'-P energy: -6.057 tors. eta vs tors. theta energy: -5.744 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -122.647110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.647110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.047110 (E_RNA) where: Base-Base interactions energy: -66.014 where: short stacking energy: -24.629 Base-Backbone interact. energy: -0.000 local terms energy: -35.032885 where: bonds (distance) C4'-P energy: -5.564 bonds (distance) P-C4' energy: -6.942 flat angles C4'-P-C4' energy: -8.722 flat angles P-C4'-P energy: -5.223 tors. eta vs tors. theta energy: -8.581 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -118.797314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.797314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.197314 (E_RNA) where: Base-Base interactions energy: -67.875 where: short stacking energy: -29.612 Base-Backbone interact. energy: -0.622 local terms energy: -28.700239 where: bonds (distance) C4'-P energy: -7.074 bonds (distance) P-C4' energy: -8.372 flat angles C4'-P-C4' energy: -4.060 flat angles P-C4'-P energy: -2.237 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: -21.600 (S_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: 127 Temperature: 1.250000 Total energy: -113.705660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.705660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.105660 (E_RNA) where: Base-Base interactions energy: -64.128 where: short stacking energy: -27.600 Base-Backbone interact. energy: -0.003 local terms energy: -27.975428 where: bonds (distance) C4'-P energy: -6.966 bonds (distance) P-C4' energy: -6.155 flat angles C4'-P-C4' energy: -8.706 flat angles P-C4'-P energy: -1.079 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -109.699483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.699483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.908713 (E_RNA) where: Base-Base interactions energy: -63.094 where: short stacking energy: -27.996 Base-Backbone interact. energy: -1.054 local terms energy: -25.761271 where: bonds (distance) C4'-P energy: -4.007 bonds (distance) P-C4' energy: -6.867 flat angles C4'-P-C4' energy: -6.454 flat angles P-C4'-P energy: -2.732 tors. eta vs tors. theta energy: -5.702 Dist. restrs. and SS energy: -19.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -116.000678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.000678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.400678 (E_RNA) where: Base-Base interactions energy: -68.035 where: short stacking energy: -31.978 Base-Backbone interact. energy: -0.000 local terms energy: -26.365925 where: bonds (distance) C4'-P energy: -4.226 bonds (distance) P-C4' energy: -6.708 flat angles C4'-P-C4' energy: -7.548 flat angles P-C4'-P energy: -0.596 tors. eta vs tors. theta energy: -7.288 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -128.332706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.332706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.732706 (E_RNA) where: Base-Base interactions energy: -71.228 where: short stacking energy: -28.696 Base-Backbone interact. energy: -0.178 local terms energy: -35.326658 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -8.246 flat angles C4'-P-C4' energy: -5.474 flat angles P-C4'-P energy: -6.127 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -126.367932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.367932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.767932 (E_RNA) where: Base-Base interactions energy: -72.135 where: short stacking energy: -23.406 Base-Backbone interact. energy: -0.011 local terms energy: -32.622034 where: bonds (distance) C4'-P energy: -6.536 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -8.393 flat angles P-C4'-P energy: -4.770 tors. eta vs tors. theta energy: -4.973 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -129.143488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.143488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.543488 (E_RNA) where: Base-Base interactions energy: -70.365 where: short stacking energy: -29.215 Base-Backbone interact. energy: -0.353 local terms energy: -36.824995 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -7.584 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: -7.703 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -117.492297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.492297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.892297 (E_RNA) where: Base-Base interactions energy: -63.252 where: short stacking energy: -25.998 Base-Backbone interact. energy: -0.370 local terms energy: -32.270901 where: bonds (distance) C4'-P energy: -5.349 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.499 flat angles P-C4'-P energy: -4.898 tors. eta vs tors. theta energy: -5.184 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -124.744328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.744328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.144328 (E_RNA) where: Base-Base interactions energy: -71.329 where: short stacking energy: -30.760 Base-Backbone interact. energy: -0.008 local terms energy: -31.807237 where: bonds (distance) C4'-P energy: -7.559 bonds (distance) P-C4' energy: -6.513 flat angles C4'-P-C4' energy: -6.459 flat angles P-C4'-P energy: -4.453 tors. eta vs tors. theta energy: -6.823 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -124.820687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.820687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.220687 (E_RNA) where: Base-Base interactions energy: -71.473 where: short stacking energy: -32.744 Base-Backbone interact. energy: -0.354 local terms energy: -31.394177 where: bonds (distance) C4'-P energy: -5.455 bonds (distance) P-C4' energy: -4.148 flat angles C4'-P-C4' energy: -7.195 flat angles P-C4'-P energy: -5.617 tors. eta vs tors. theta energy: -8.978 Dist. restrs. and SS energy: -21.600 (S_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: 128 Temperature: 1.200000 Total energy: -115.271283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.271283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.671283 (E_RNA) where: Base-Base interactions energy: -65.802 where: short stacking energy: -28.252 Base-Backbone interact. energy: -0.394 local terms energy: -27.475360 where: bonds (distance) C4'-P energy: -4.446 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -5.728 flat angles P-C4'-P energy: -2.775 tors. eta vs tors. theta energy: -6.595 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -117.842222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.842222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.242222 (E_RNA) where: Base-Base interactions energy: -65.257 where: short stacking energy: -28.051 Base-Backbone interact. energy: -0.006 local terms energy: -30.978939 where: bonds (distance) C4'-P energy: -4.586 bonds (distance) P-C4' energy: -8.112 flat angles C4'-P-C4' energy: -7.661 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -119.039865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.039865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.439865 (E_RNA) where: Base-Base interactions energy: -66.437 where: short stacking energy: -28.422 Base-Backbone interact. energy: -0.001 local terms energy: -31.001418 where: bonds (distance) C4'-P energy: -5.605 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -4.104 flat angles P-C4'-P energy: -5.072 tors. eta vs tors. theta energy: -8.894 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -109.182521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.182521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.237159 (E_RNA) where: Base-Base interactions energy: -66.423 where: short stacking energy: -21.011 Base-Backbone interact. energy: -0.012 local terms energy: -24.802053 where: bonds (distance) C4'-P energy: -3.831 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -2.507 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: -17.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -129.309953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.309953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.709953 (E_RNA) where: Base-Base interactions energy: -72.338 where: short stacking energy: -28.193 Base-Backbone interact. energy: -0.381 local terms energy: -34.991471 where: bonds (distance) C4'-P energy: -7.935 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.067 flat angles P-C4'-P energy: -4.453 tors. eta vs tors. theta energy: -5.446 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -122.599324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.599324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.999324 (E_RNA) where: Base-Base interactions energy: -67.591 where: short stacking energy: -30.921 Base-Backbone interact. energy: -0.001 local terms energy: -33.407766 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.576 flat angles C4'-P-C4' energy: -5.455 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -6.177 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -125.429540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.429540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.829540 (E_RNA) where: Base-Base interactions energy: -64.791 where: short stacking energy: -28.039 Base-Backbone interact. energy: -1.056 local terms energy: -37.983242 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -7.550 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -8.814 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -124.881083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.881083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.281083 (E_RNA) where: Base-Base interactions energy: -66.642 where: short stacking energy: -28.160 Base-Backbone interact. energy: -1.054 local terms energy: -35.585193 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -7.459 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -120.614361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.614361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.014361 (E_RNA) where: Base-Base interactions energy: -63.946 where: short stacking energy: -26.679 Base-Backbone interact. energy: -0.002 local terms energy: -35.066450 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -7.383 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: -21.600 (S_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: 129 Temperature: 1.150000 Total energy: -116.124800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.124800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.196342 (E_RNA) where: Base-Base interactions energy: -67.915 where: short stacking energy: -32.069 Base-Backbone interact. energy: -0.000 local terms energy: -30.280791 where: bonds (distance) C4'-P energy: -5.175 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -7.630 flat angles P-C4'-P energy: -3.699 tors. eta vs tors. theta energy: -5.345 Dist. restrs. and SS energy: -17.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -120.207051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.207051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.607051 (E_RNA) where: Base-Base interactions energy: -70.948 where: short stacking energy: -27.521 Base-Backbone interact. energy: -0.003 local terms energy: -27.656369 where: bonds (distance) C4'-P energy: -5.360 bonds (distance) P-C4' energy: -5.110 flat angles C4'-P-C4' energy: -4.861 flat angles P-C4'-P energy: -3.184 tors. eta vs tors. theta energy: -9.141 Dist. restrs. and SS energy: -21.600 (S_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: 129 Temperature: 1.250000 Total energy: -111.389044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.389044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.586542 (E_RNA) where: Base-Base interactions energy: -64.173 where: short stacking energy: -28.516 Base-Backbone interact. energy: -0.004 local terms energy: -31.409688 where: bonds (distance) C4'-P energy: -6.751 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -7.207 flat angles P-C4'-P energy: -3.234 tors. eta vs tors. theta energy: -5.673 Dist. restrs. and SS energy: -15.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -113.823122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.823122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.223122 (E_RNA) where: Base-Base interactions energy: -64.390 where: short stacking energy: -27.749 Base-Backbone interact. energy: -0.002 local terms energy: -27.831561 where: bonds (distance) C4'-P energy: -5.758 bonds (distance) P-C4' energy: -5.646 flat angles C4'-P-C4' energy: -6.996 flat angles P-C4'-P energy: -3.188 tors. eta vs tors. theta energy: -6.244 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -110.771116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.771116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.171116 (E_RNA) where: Base-Base interactions energy: -65.639 where: short stacking energy: -23.514 Base-Backbone interact. energy: -0.000 local terms energy: -23.531851 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -6.284 flat angles C4'-P-C4' energy: -3.406 flat angles P-C4'-P energy: -3.103 tors. eta vs tors. theta energy: -2.343 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -123.551265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.551265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.951265 (E_RNA) where: Base-Base interactions energy: -71.009 where: short stacking energy: -30.597 Base-Backbone interact. energy: -0.004 local terms energy: -30.938550 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -7.810 flat angles P-C4'-P energy: -2.205 tors. eta vs tors. theta energy: -6.502 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -122.394022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.394022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.794022 (E_RNA) where: Base-Base interactions energy: -69.868 where: short stacking energy: -27.073 Base-Backbone interact. energy: -0.808 local terms energy: -30.117648 where: bonds (distance) C4'-P energy: -5.460 bonds (distance) P-C4' energy: -7.942 flat angles C4'-P-C4' energy: -5.641 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -5.782 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -125.220907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.220907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.620907 (E_RNA) where: Base-Base interactions energy: -72.622 where: short stacking energy: -33.335 Base-Backbone interact. energy: -0.000 local terms energy: -30.998443 where: bonds (distance) C4'-P energy: -5.295 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -8.007 flat angles P-C4'-P energy: -2.356 tors. eta vs tors. theta energy: -8.244 Dist. restrs. and SS energy: -21.600 (S_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: 130 Temperature: 1.050000 Total energy: -122.610886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.610886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.843591 (E_RNA) where: Base-Base interactions energy: -71.664 where: short stacking energy: -30.182 Base-Backbone interact. energy: -0.003 local terms energy: -31.176981 where: bonds (distance) C4'-P energy: -7.306 bonds (distance) P-C4' energy: -4.579 flat angles C4'-P-C4' energy: -7.541 flat angles P-C4'-P energy: -4.324 tors. eta vs tors. theta energy: -7.426 Dist. restrs. and SS energy: -19.767 (S_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: 130 Temperature: 1.100000 Total energy: -120.695834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.695834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.095834 (E_RNA) where: Base-Base interactions energy: -69.444 where: short stacking energy: -28.904 Base-Backbone interact. energy: -0.001 local terms energy: -29.650367 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -8.328 flat angles P-C4'-P energy: -3.183 tors. eta vs tors. theta energy: -3.228 Dist. restrs. and SS energy: -21.600 (S_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: 130 Temperature: 1.150000 Total energy: -124.320973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.320973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.720973 (E_RNA) where: Base-Base interactions energy: -72.251 where: short stacking energy: -24.647 Base-Backbone interact. energy: -0.003 local terms energy: -30.466755 where: bonds (distance) C4'-P energy: -5.323 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -6.743 flat angles P-C4'-P energy: -2.978 tors. eta vs tors. theta energy: -5.859 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -111.296876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.296876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.565344 (E_RNA) where: Base-Base interactions energy: -60.103 where: short stacking energy: -27.209 Base-Backbone interact. energy: -0.509 local terms energy: -30.953493 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -5.833 flat angles P-C4'-P energy: -0.929 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: -19.732 (S_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: 130 Temperature: 1.250000 Total energy: -113.536119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.536119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.936119 (E_RNA) where: Base-Base interactions energy: -62.197 where: short stacking energy: -27.826 Base-Backbone interact. energy: -0.000 local terms energy: -29.739095 where: bonds (distance) C4'-P energy: -4.726 bonds (distance) P-C4' energy: -7.441 flat angles C4'-P-C4' energy: -7.634 flat angles P-C4'-P energy: -2.299 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -112.529679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.529679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.929679 (E_RNA) where: Base-Base interactions energy: -66.634 where: short stacking energy: -30.816 Base-Backbone interact. energy: -0.000 local terms energy: -24.295631 where: bonds (distance) C4'-P energy: -4.380 bonds (distance) P-C4' energy: -1.681 flat angles C4'-P-C4' energy: -5.489 flat angles P-C4'-P energy: -4.534 tors. eta vs tors. theta energy: -8.210 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -118.554773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.554773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.925968 (E_RNA) where: Base-Base interactions energy: -65.816 where: short stacking energy: -21.757 Base-Backbone interact. energy: -0.002 local terms energy: -33.107837 where: bonds (distance) C4'-P energy: -2.927 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.987 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -5.437 Dist. restrs. and SS energy: -19.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -126.702239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.702239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.909656 (E_RNA) where: Base-Base interactions energy: -71.807 where: short stacking energy: -30.040 Base-Backbone interact. energy: -0.000 local terms energy: -35.102304 where: bonds (distance) C4'-P energy: -6.247 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -7.413 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -7.179 Dist. restrs. and SS energy: -19.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -132.923664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.923664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.323664 (E_RNA) where: Base-Base interactions energy: -78.733 where: short stacking energy: -34.809 Base-Backbone interact. energy: -0.000 local terms energy: -32.590200 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -8.207 flat angles P-C4'-P energy: -2.679 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -128.688834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.688834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.088834 (E_RNA) where: Base-Base interactions energy: -74.838 where: short stacking energy: -26.649 Base-Backbone interact. energy: 0.046 local terms energy: -32.296706 where: bonds (distance) C4'-P energy: -6.238 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -5.370 flat angles P-C4'-P energy: -4.762 tors. eta vs tors. theta energy: -8.135 Dist. restrs. and SS energy: -21.600 (S_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: 131 Temperature: 1.050000 Total energy: -123.413310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.413310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.813310 (E_RNA) where: Base-Base interactions energy: -64.465 where: short stacking energy: -26.959 Base-Backbone interact. energy: -0.002 local terms energy: -37.346514 where: bonds (distance) C4'-P energy: -6.024 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.929 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -8.209 Dist. restrs. and SS energy: -21.600 (S_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: 131 Temperature: 1.100000 Total energy: -120.837914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.837914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.237914 (E_RNA) where: Base-Base interactions energy: -65.342 where: short stacking energy: -29.599 Base-Backbone interact. energy: -1.054 local terms energy: -32.841786 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.858 flat angles P-C4'-P energy: -3.721 tors. eta vs tors. theta energy: -4.327 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -116.542664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.542664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.942664 (E_RNA) where: Base-Base interactions energy: -62.324 where: short stacking energy: -26.753 Base-Backbone interact. energy: -0.010 local terms energy: -32.607888 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -4.956 flat angles P-C4'-P energy: -3.101 tors. eta vs tors. theta energy: -8.766 Dist. restrs. and SS energy: -21.600 (S_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: 131 Temperature: 1.200000 Total energy: -123.924119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.924119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.324119 (E_RNA) where: Base-Base interactions energy: -68.946 where: short stacking energy: -29.220 Base-Backbone interact. energy: -0.004 local terms energy: -33.373489 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -7.609 flat angles P-C4'-P energy: -2.826 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -116.602451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.602451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.833057 (E_RNA) where: Base-Base interactions energy: -62.257 where: short stacking energy: -26.637 Base-Backbone interact. energy: -0.003 local terms energy: -34.573769 where: bonds (distance) C4'-P energy: -5.340 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.144 flat angles P-C4'-P energy: -4.065 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: -19.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -123.539140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.539140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.729867 (E_RNA) where: Base-Base interactions energy: -73.005 where: short stacking energy: -23.687 Base-Backbone interact. energy: -0.000 local terms energy: -32.724335 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -5.911 flat angles P-C4'-P energy: -4.784 tors. eta vs tors. theta energy: -5.184 Dist. restrs. and SS energy: -17.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -111.654528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.654528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.851036 (E_RNA) where: Base-Base interactions energy: -65.897 where: short stacking energy: -32.192 Base-Backbone interact. energy: -0.116 local terms energy: -33.838187 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -6.008 flat angles C4'-P-C4' energy: -8.300 flat angles P-C4'-P energy: -4.798 tors. eta vs tors. theta energy: -6.523 Dist. restrs. and SS energy: -11.803 (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: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -126.903438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.903438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.303438 (E_RNA) where: Base-Base interactions energy: -70.248 where: short stacking energy: -27.470 Base-Backbone interact. energy: -0.000 local terms energy: -35.055824 where: bonds (distance) C4'-P energy: -7.812 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -8.680 flat angles P-C4'-P energy: -1.915 tors. eta vs tors. theta energy: -8.224 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -129.748325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.748325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.148325 (E_RNA) where: Base-Base interactions energy: -69.393 where: short stacking energy: -32.956 Base-Backbone interact. energy: -0.787 local terms energy: -37.968308 where: bonds (distance) C4'-P energy: -7.137 bonds (distance) P-C4' energy: -7.365 flat angles C4'-P-C4' energy: -9.056 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -126.822862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.822862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.222862 (E_RNA) where: Base-Base interactions energy: -71.244 where: short stacking energy: -25.520 Base-Backbone interact. energy: -0.908 local terms energy: -33.071445 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -8.424 flat angles P-C4'-P energy: -3.617 tors. eta vs tors. theta energy: -3.897 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -120.930819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.930819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.330819 (E_RNA) where: Base-Base interactions energy: -71.283 where: short stacking energy: -33.172 Base-Backbone interact. energy: -0.001 local terms energy: -28.046879 where: bonds (distance) C4'-P energy: -6.230 bonds (distance) P-C4' energy: -6.234 flat angles C4'-P-C4' energy: -7.316 flat angles P-C4'-P energy: -2.653 tors. eta vs tors. theta energy: -5.614 Dist. restrs. and SS energy: -21.600 (S_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: 1.100000 Total energy: -122.345867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.345867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.562305 (E_RNA) where: Base-Base interactions energy: -76.941 where: short stacking energy: -28.535 Base-Backbone interact. energy: -0.445 local terms energy: -25.176441 where: bonds (distance) C4'-P energy: -6.325 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -7.273 flat angles P-C4'-P energy: 1.009 tors. eta vs tors. theta energy: -3.785 Dist. restrs. and SS energy: -19.784 (S_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: 132 Temperature: 1.150000 Total energy: -114.388023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.388023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.788023 (E_RNA) where: Base-Base interactions energy: -56.920 where: short stacking energy: -23.436 Base-Backbone interact. energy: -0.000 local terms energy: -35.867526 where: bonds (distance) C4'-P energy: -5.183 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -8.689 flat angles P-C4'-P energy: -4.042 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -117.418478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.418478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.818478 (E_RNA) where: Base-Base interactions energy: -62.750 where: short stacking energy: -29.586 Base-Backbone interact. energy: -0.267 local terms energy: -32.800907 where: bonds (distance) C4'-P energy: -5.183 bonds (distance) P-C4' energy: -7.501 flat angles C4'-P-C4' energy: -6.814 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -6.984 Dist. restrs. and SS energy: -21.600 (S_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: 1.250000 Total energy: -113.153605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.153605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.553605 (E_RNA) where: Base-Base interactions energy: -65.873 where: short stacking energy: -23.044 Base-Backbone interact. energy: -0.027 local terms energy: -25.653128 where: bonds (distance) C4'-P energy: -6.938 bonds (distance) P-C4' energy: -3.252 flat angles C4'-P-C4' energy: -5.072 flat angles P-C4'-P energy: -5.444 tors. eta vs tors. theta energy: -4.947 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -112.925320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.925320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.325320 (E_RNA) where: Base-Base interactions energy: -59.441 where: short stacking energy: -25.140 Base-Backbone interact. energy: 0.190 local terms energy: -32.074732 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -7.702 flat angles C4'-P-C4' energy: -7.307 flat angles P-C4'-P energy: -3.013 tors. eta vs tors. theta energy: -6.120 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -102.486019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.486019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.558915 (E_RNA) where: Base-Base interactions energy: -54.744 where: short stacking energy: -25.917 Base-Backbone interact. energy: -0.007 local terms energy: -29.808778 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -7.277 flat angles C4'-P-C4' energy: -7.018 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -3.459 Dist. restrs. and SS energy: -17.927 (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: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -130.291660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.291660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.691660 (E_RNA) where: Base-Base interactions energy: -75.645 where: short stacking energy: -31.828 Base-Backbone interact. energy: -0.007 local terms energy: -33.039500 where: bonds (distance) C4'-P energy: -6.619 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -5.685 flat angles P-C4'-P energy: -3.977 tors. eta vs tors. theta energy: -8.136 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -125.380436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.380436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.780436 (E_RNA) where: Base-Base interactions energy: -72.571 where: short stacking energy: -30.507 Base-Backbone interact. energy: 0.431 local terms energy: -31.640585 where: bonds (distance) C4'-P energy: -5.651 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -7.034 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -3.001 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -120.555023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.555023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.955023 (E_RNA) where: Base-Base interactions energy: -62.532 where: short stacking energy: -25.908 Base-Backbone interact. energy: -0.102 local terms energy: -36.321156 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.163 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -5.903 Dist. restrs. and SS energy: -21.600 (S_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: 1.050000 Total energy: -122.041901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.041901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.255317 (E_RNA) where: Base-Base interactions energy: -74.466 where: short stacking energy: -27.845 Base-Backbone interact. energy: -0.689 local terms energy: -27.099799 where: bonds (distance) C4'-P energy: -7.700 bonds (distance) P-C4' energy: -5.367 flat angles C4'-P-C4' energy: -4.241 flat angles P-C4'-P energy: -5.244 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: -19.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -122.239383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.239383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.639383 (E_RNA) where: Base-Base interactions energy: -69.247 where: short stacking energy: -25.432 Base-Backbone interact. energy: 1.776 local terms energy: -33.168558 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -6.296 flat angles P-C4'-P energy: -3.592 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -116.876330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.876330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.276330 (E_RNA) where: Base-Base interactions energy: -58.817 where: short stacking energy: -20.808 Base-Backbone interact. energy: -0.002 local terms energy: -36.458088 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -7.237 flat angles P-C4'-P energy: -6.461 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -119.147307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.147307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.547307 (E_RNA) where: Base-Base interactions energy: -68.241 where: short stacking energy: -29.251 Base-Backbone interact. energy: -0.157 local terms energy: -29.149037 where: bonds (distance) C4'-P energy: -4.421 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -5.022 flat angles P-C4'-P energy: -3.698 tors. eta vs tors. theta energy: -7.132 Dist. restrs. and SS energy: -21.600 (S_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: 133 Temperature: 1.250000 Total energy: -113.903125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.903125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.242919 (E_RNA) where: Base-Base interactions energy: -64.186 where: short stacking energy: -30.339 Base-Backbone interact. energy: -0.413 local terms energy: -29.643644 where: bonds (distance) C4'-P energy: -4.789 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -5.503 flat angles P-C4'-P energy: -4.705 tors. eta vs tors. theta energy: -6.298 Dist. restrs. and SS energy: -19.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -114.849631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.849631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.249631 (E_RNA) where: Base-Base interactions energy: -68.000 where: short stacking energy: -28.927 Base-Backbone interact. energy: 1.885 local terms energy: -27.134563 where: bonds (distance) C4'-P energy: -5.919 bonds (distance) P-C4' energy: -4.198 flat angles C4'-P-C4' energy: -6.956 flat angles P-C4'-P energy: -4.506 tors. eta vs tors. theta energy: -5.556 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -113.482604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.482604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.777886 (E_RNA) where: Base-Base interactions energy: -67.429 where: short stacking energy: -22.003 Base-Backbone interact. energy: -0.000 local terms energy: -26.348838 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -7.277 flat angles C4'-P-C4' energy: -5.808 flat angles P-C4'-P energy: -3.109 tors. eta vs tors. theta energy: -2.418 Dist. restrs. and SS energy: -19.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -129.297372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.297372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.697372 (E_RNA) where: Base-Base interactions energy: -68.830 where: short stacking energy: -29.932 Base-Backbone interact. energy: -1.021 local terms energy: -37.846710 where: bonds (distance) C4'-P energy: -7.017 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -8.209 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -122.898281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.898281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.298281 (E_RNA) where: Base-Base interactions energy: -68.870 where: short stacking energy: -25.112 Base-Backbone interact. energy: -0.196 local terms energy: -32.232741 where: bonds (distance) C4'-P energy: -6.329 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.706 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -5.096 Dist. restrs. and SS energy: -21.600 (S_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: 1.000000 Total energy: -124.752253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.752253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.964615 (E_RNA) where: Base-Base interactions energy: -68.017 where: short stacking energy: -29.479 Base-Backbone interact. energy: -0.401 local terms energy: -36.546661 where: bonds (distance) C4'-P energy: -6.437 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -7.224 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: -19.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -120.724296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.724296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.143843 (E_RNA) where: Base-Base interactions energy: -73.158 where: short stacking energy: -27.085 Base-Backbone interact. energy: -0.015 local terms energy: -29.970907 where: bonds (distance) C4'-P energy: -6.930 bonds (distance) P-C4' energy: -8.905 flat angles C4'-P-C4' energy: -8.342 flat angles P-C4'-P energy: -3.205 tors. eta vs tors. theta energy: -2.589 Dist. restrs. and SS energy: -17.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -120.063251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.063251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.859439 (E_RNA) where: Base-Base interactions energy: -70.191 where: short stacking energy: -35.200 Base-Backbone interact. energy: -0.001 local terms energy: -32.668204 where: bonds (distance) C4'-P energy: -6.736 bonds (distance) P-C4' energy: -6.872 flat angles C4'-P-C4' energy: -7.806 flat angles P-C4'-P energy: -2.037 tors. eta vs tors. theta energy: -9.217 Dist. restrs. and SS energy: -17.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -120.186020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.186020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.586020 (E_RNA) where: Base-Base interactions energy: -66.580 where: short stacking energy: -31.327 Base-Backbone interact. energy: -0.001 local terms energy: -32.005274 where: bonds (distance) C4'-P energy: -6.284 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -6.938 flat angles P-C4'-P energy: -3.933 tors. eta vs tors. theta energy: -7.104 Dist. restrs. and SS energy: -21.600 (S_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: 134 Temperature: 1.200000 Total energy: -124.384215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.384215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.784215 (E_RNA) where: Base-Base interactions energy: -70.003 where: short stacking energy: -28.862 Base-Backbone interact. energy: 0.135 local terms energy: -32.916202 where: bonds (distance) C4'-P energy: -5.986 bonds (distance) P-C4' energy: -5.506 flat angles C4'-P-C4' energy: -7.454 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: -21.600 (S_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: 134 Temperature: 1.250000 Total energy: -119.387243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.387243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.787243 (E_RNA) where: Base-Base interactions energy: -63.629 where: short stacking energy: -27.258 Base-Backbone interact. energy: -0.001 local terms energy: -34.156876 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.011 flat angles C4'-P-C4' energy: -6.775 flat angles P-C4'-P energy: -4.247 tors. eta vs tors. theta energy: -7.892 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -106.320799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.320799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.390712 (E_RNA) where: Base-Base interactions energy: -64.777 where: short stacking energy: -22.192 Base-Backbone interact. energy: -0.106 local terms energy: -23.508152 where: bonds (distance) C4'-P energy: -3.005 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -6.834 flat angles P-C4'-P energy: -0.620 tors. eta vs tors. theta energy: -5.952 Dist. restrs. and SS energy: -17.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -110.830786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.830786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.230786 (E_RNA) where: Base-Base interactions energy: -67.139 where: short stacking energy: -26.278 Base-Backbone interact. energy: -0.013 local terms energy: -22.078718 where: bonds (distance) C4'-P energy: -5.617 bonds (distance) P-C4' energy: -6.547 flat angles C4'-P-C4' energy: -6.998 flat angles P-C4'-P energy: -0.463 tors. eta vs tors. theta energy: -2.454 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -128.049534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.049534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.449534 (E_RNA) where: Base-Base interactions energy: -69.377 where: short stacking energy: -31.751 Base-Backbone interact. energy: -1.053 local terms energy: -36.019614 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.626 flat angles P-C4'-P energy: -5.053 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -127.735050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.735050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.135050 (E_RNA) where: Base-Base interactions energy: -70.695 where: short stacking energy: -31.338 Base-Backbone interact. energy: -0.000 local terms energy: -35.440066 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -8.575 flat angles P-C4'-P energy: -2.410 tors. eta vs tors. theta energy: -6.544 Dist. restrs. and SS energy: -21.600 (S_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: 135 Temperature: 1.000000 Total energy: -126.230576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.230576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.630576 (E_RNA) where: Base-Base interactions energy: -71.614 where: short stacking energy: -28.841 Base-Backbone interact. energy: -0.238 local terms energy: -32.777722 where: bonds (distance) C4'-P energy: -6.470 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -6.595 flat angles P-C4'-P energy: -4.890 tors. eta vs tors. theta energy: -6.545 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -116.680918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.680918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.160066 (E_RNA) where: Base-Base interactions energy: -72.800 where: short stacking energy: -21.718 Base-Backbone interact. energy: -0.091 local terms energy: -31.269105 where: bonds (distance) C4'-P energy: -5.833 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -5.445 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -4.584 Dist. restrs. and SS energy: -12.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -122.639378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.639378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.853503 (E_RNA) where: Base-Base interactions energy: -70.830 where: short stacking energy: -26.671 Base-Backbone interact. energy: -0.178 local terms energy: -31.845422 where: bonds (distance) C4'-P energy: -5.551 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -5.208 flat angles P-C4'-P energy: -4.190 tors. eta vs tors. theta energy: -7.572 Dist. restrs. and SS energy: -19.786 (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: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -121.852844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.852844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.252844 (E_RNA) where: Base-Base interactions energy: -69.682 where: short stacking energy: -30.373 Base-Backbone interact. energy: -0.685 local terms energy: -29.886192 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -6.354 flat angles P-C4'-P energy: -3.201 tors. eta vs tors. theta energy: -5.539 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -111.787913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.787913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.187913 (E_RNA) where: Base-Base interactions energy: -63.892 where: short stacking energy: -14.896 Base-Backbone interact. energy: -0.124 local terms energy: -26.172561 where: bonds (distance) C4'-P energy: -5.017 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -7.391 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: 1.075 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -112.298511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.298511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.613498 (E_RNA) where: Base-Base interactions energy: -63.313 where: short stacking energy: -27.876 Base-Backbone interact. energy: -0.001 local terms energy: -31.299604 where: bonds (distance) C4'-P energy: -6.342 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -3.927 tors. eta vs tors. theta energy: -5.237 Dist. restrs. and SS energy: -17.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -100.456980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.456980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.759671 (E_RNA) where: Base-Base interactions energy: -55.659 where: short stacking energy: -16.034 Base-Backbone interact. energy: -0.059 local terms energy: -25.041451 where: bonds (distance) C4'-P energy: -3.617 bonds (distance) P-C4' energy: -7.653 flat angles C4'-P-C4' energy: -6.318 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: -19.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -114.255679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.255679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.956594 (E_RNA) where: Base-Base interactions energy: -64.875 where: short stacking energy: -33.001 Base-Backbone interact. energy: 0.111 local terms energy: -32.192105 where: bonds (distance) C4'-P energy: -5.712 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -6.803 flat angles P-C4'-P energy: -2.614 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: -17.299 (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: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -130.521063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.521063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.921063 (E_RNA) where: Base-Base interactions energy: -73.516 where: short stacking energy: -33.232 Base-Backbone interact. energy: -0.865 local terms energy: -34.539657 where: bonds (distance) C4'-P energy: -5.667 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -7.989 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -126.280926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.280926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.680926 (E_RNA) where: Base-Base interactions energy: -67.591 where: short stacking energy: -33.022 Base-Backbone interact. energy: -0.872 local terms energy: -36.217049 where: bonds (distance) C4'-P energy: -7.075 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -9.012 flat angles P-C4'-P energy: -4.290 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -121.705096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.705096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.105096 (E_RNA) where: Base-Base interactions energy: -66.938 where: short stacking energy: -26.143 Base-Backbone interact. energy: -0.001 local terms energy: -33.165848 where: bonds (distance) C4'-P energy: -7.266 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -6.731 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -5.485 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -126.399268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.399268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.602572 (E_RNA) where: Base-Base interactions energy: -70.355 where: short stacking energy: -32.981 Base-Backbone interact. energy: -0.865 local terms energy: -35.381972 where: bonds (distance) C4'-P energy: -5.455 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -8.722 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: -19.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -123.203566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.203566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.454423 (E_RNA) where: Base-Base interactions energy: -68.274 where: short stacking energy: -33.056 Base-Backbone interact. energy: -1.063 local terms energy: -34.117607 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -6.364 flat angles C4'-P-C4' energy: -6.690 flat angles P-C4'-P energy: -5.848 tors. eta vs tors. theta energy: -6.668 Dist. restrs. and SS energy: -19.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -119.396679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.396679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.796679 (E_RNA) where: Base-Base interactions energy: -63.591 where: short stacking energy: -29.322 Base-Backbone interact. energy: -1.054 local terms energy: -33.151410 where: bonds (distance) C4'-P energy: -5.725 bonds (distance) P-C4' energy: -4.631 flat angles C4'-P-C4' energy: -7.994 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -6.887 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -115.888098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.888098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.288098 (E_RNA) where: Base-Base interactions energy: -63.014 where: short stacking energy: -25.574 Base-Backbone interact. energy: -0.123 local terms energy: -31.151728 where: bonds (distance) C4'-P energy: -6.342 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -5.852 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -6.762 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -119.165025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.165025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.565025 (E_RNA) where: Base-Base interactions energy: -62.168 where: short stacking energy: -26.547 Base-Backbone interact. energy: -0.358 local terms energy: -35.038202 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -8.548 flat angles C4'-P-C4' energy: -6.959 flat angles P-C4'-P energy: -4.258 tors. eta vs tors. theta energy: -7.957 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -111.896092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.896092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.261516 (E_RNA) where: Base-Base interactions energy: -61.071 where: short stacking energy: -21.506 Base-Backbone interact. energy: -1.231 local terms energy: -29.959972 where: bonds (distance) C4'-P energy: -6.919 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -5.594 flat angles P-C4'-P energy: -5.007 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: -19.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -114.014343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.014343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.414343 (E_RNA) where: Base-Base interactions energy: -68.212 where: short stacking energy: -23.139 Base-Backbone interact. energy: -0.294 local terms energy: -23.908357 where: bonds (distance) C4'-P energy: -4.599 bonds (distance) P-C4' energy: -6.575 flat angles C4'-P-C4' energy: -4.873 flat angles P-C4'-P energy: -1.829 tors. eta vs tors. theta energy: -6.032 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -128.762832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.762832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.162832 (E_RNA) where: Base-Base interactions energy: -70.353 where: short stacking energy: -33.061 Base-Backbone interact. energy: -0.267 local terms energy: -36.542247 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -7.054 flat angles P-C4'-P energy: -4.786 tors. eta vs tors. theta energy: -7.881 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -127.356699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.356699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.756699 (E_RNA) where: Base-Base interactions energy: -70.191 where: short stacking energy: -27.927 Base-Backbone interact. energy: -0.451 local terms energy: -35.114578 where: bonds (distance) C4'-P energy: -5.460 bonds (distance) P-C4' energy: -7.538 flat angles C4'-P-C4' energy: -7.954 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -8.101 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -120.661954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.661954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.987042 (E_RNA) where: Base-Base interactions energy: -71.973 where: short stacking energy: -29.805 Base-Backbone interact. energy: -0.015 local terms energy: -28.998087 where: bonds (distance) C4'-P energy: -6.488 bonds (distance) P-C4' energy: -7.199 flat angles C4'-P-C4' energy: -5.328 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -3.855 Dist. restrs. and SS energy: -19.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -116.073825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.073825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.473825 (E_RNA) where: Base-Base interactions energy: -62.092 where: short stacking energy: -27.211 Base-Backbone interact. energy: -0.001 local terms energy: -32.381620 where: bonds (distance) C4'-P energy: -6.479 bonds (distance) P-C4' energy: -5.472 flat angles C4'-P-C4' energy: -7.310 flat angles P-C4'-P energy: -5.058 tors. eta vs tors. theta energy: -8.064 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -124.693717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.693717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.093717 (E_RNA) where: Base-Base interactions energy: -64.995 where: short stacking energy: -28.342 Base-Backbone interact. energy: -0.182 local terms energy: -37.916252 where: bonds (distance) C4'-P energy: -6.955 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.465 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -7.988 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -120.235421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.235421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.447443 (E_RNA) where: Base-Base interactions energy: -67.134 where: short stacking energy: -31.058 Base-Backbone interact. energy: -0.400 local terms energy: -32.913039 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -4.204 flat angles C4'-P-C4' energy: -7.149 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -6.449 Dist. restrs. and SS energy: -19.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -114.736299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.736299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.136299 (E_RNA) where: Base-Base interactions energy: -66.407 where: short stacking energy: -25.279 Base-Backbone interact. energy: -0.013 local terms energy: -26.716011 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -5.821 flat angles C4'-P-C4' energy: -7.535 flat angles P-C4'-P energy: -1.022 tors. eta vs tors. theta energy: -5.035 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -121.653489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.653489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.053489 (E_RNA) where: Base-Base interactions energy: -66.734 where: short stacking energy: -30.456 Base-Backbone interact. energy: -0.000 local terms energy: -33.319170 where: bonds (distance) C4'-P energy: -5.766 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -7.457 flat angles P-C4'-P energy: -3.773 tors. eta vs tors. theta energy: -8.310 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -118.198647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.198647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.598647 (E_RNA) where: Base-Base interactions energy: -63.821 where: short stacking energy: -27.064 Base-Backbone interact. energy: -0.002 local terms energy: -32.776322 where: bonds (distance) C4'-P energy: -6.024 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.898 flat angles P-C4'-P energy: -2.651 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -109.358012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.358012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.658209 (E_RNA) where: Base-Base interactions energy: -59.555 where: short stacking energy: -27.586 Base-Backbone interact. energy: -0.000 local terms energy: -30.102938 where: bonds (distance) C4'-P energy: -5.704 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -6.352 flat angles P-C4'-P energy: -2.618 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: -19.700 (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: 138 Temperature: 0.900000 Total energy: -129.767382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.767382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.167382 (E_RNA) where: Base-Base interactions energy: -76.902 where: short stacking energy: -33.302 Base-Backbone interact. energy: -0.550 local terms energy: -30.714678 where: bonds (distance) C4'-P energy: -6.653 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -5.720 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -5.506 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -126.575807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.575807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.975807 (E_RNA) where: Base-Base interactions energy: -68.814 where: short stacking energy: -27.820 Base-Backbone interact. energy: -0.004 local terms energy: -36.157955 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -5.339 flat angles C4'-P-C4' energy: -8.612 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -7.808 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -122.499420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.499420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.899420 (E_RNA) where: Base-Base interactions energy: -67.400 where: short stacking energy: -27.895 Base-Backbone interact. energy: -0.238 local terms energy: -33.261272 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -4.858 flat angles C4'-P-C4' energy: -8.103 flat angles P-C4'-P energy: -5.767 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -122.015266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.015266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.305369 (E_RNA) where: Base-Base interactions energy: -70.430 where: short stacking energy: -29.160 Base-Backbone interact. energy: -0.034 local terms energy: -33.841374 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -8.027 flat angles C4'-P-C4' energy: -7.795 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -4.645 Dist. restrs. and SS energy: -17.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -124.846768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.846768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.246768 (E_RNA) where: Base-Base interactions energy: -71.989 where: short stacking energy: -30.681 Base-Backbone interact. energy: -0.000 local terms energy: -31.257552 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -8.576 flat angles C4'-P-C4' energy: -6.731 flat angles P-C4'-P energy: -3.353 tors. eta vs tors. theta energy: -4.894 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -127.369295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.369295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.769295 (E_RNA) where: Base-Base interactions energy: -68.434 where: short stacking energy: -32.137 Base-Backbone interact. energy: -0.919 local terms energy: -36.416068 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -8.372 flat angles C4'-P-C4' energy: -7.031 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -7.291 Dist. restrs. and SS energy: -21.600 (S_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: 138 Temperature: 1.200000 Total energy: -119.381817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.381817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.781817 (E_RNA) where: Base-Base interactions energy: -63.402 where: short stacking energy: -26.734 Base-Backbone interact. energy: -1.080 local terms energy: -33.299686 where: bonds (distance) C4'-P energy: -5.602 bonds (distance) P-C4' energy: -6.716 flat angles C4'-P-C4' energy: -8.307 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -7.554 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -117.900911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.900911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.141535 (E_RNA) where: Base-Base interactions energy: -69.387 where: short stacking energy: -30.875 Base-Backbone interact. energy: -0.645 local terms energy: -28.109929 where: bonds (distance) C4'-P energy: -4.499 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -4.606 flat angles P-C4'-P energy: -5.210 tors. eta vs tors. theta energy: -6.437 Dist. restrs. and SS energy: -19.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -113.310659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.310659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.005386 (E_RNA) where: Base-Base interactions energy: -66.874 where: short stacking energy: -28.896 Base-Backbone interact. energy: -0.000 local terms energy: -29.130905 where: bonds (distance) C4'-P energy: -3.324 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -6.282 flat angles P-C4'-P energy: -1.356 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: -17.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -109.687787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.687787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.898003 (E_RNA) where: Base-Base interactions energy: -58.629 where: short stacking energy: -20.738 Base-Backbone interact. energy: -0.003 local terms energy: -31.265610 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -6.159 flat angles C4'-P-C4' energy: -7.323 flat angles P-C4'-P energy: -3.896 tors. eta vs tors. theta energy: -5.339 Dist. restrs. and SS energy: -19.790 (S_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: 139 Temperature: 0.900000 Total energy: -126.692017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.692017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.092017 (E_RNA) where: Base-Base interactions energy: -70.229 where: short stacking energy: -23.812 Base-Backbone interact. energy: -0.100 local terms energy: -34.763589 where: bonds (distance) C4'-P energy: -5.526 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.757 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -7.384 Dist. restrs. and SS energy: -21.600 (S_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: 139 Temperature: 0.950000 Total energy: -124.808391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.808391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.008962 (E_RNA) where: Base-Base interactions energy: -71.338 where: short stacking energy: -32.974 Base-Backbone interact. energy: -1.017 local terms energy: -32.653535 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -6.421 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -4.887 Dist. restrs. and SS energy: -19.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -125.231815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.231815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.631815 (E_RNA) where: Base-Base interactions energy: -67.651 where: short stacking energy: -30.523 Base-Backbone interact. energy: -0.591 local terms energy: -35.389794 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -7.140 flat angles C4'-P-C4' energy: -5.802 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -7.444 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -124.219376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.219376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.619376 (E_RNA) where: Base-Base interactions energy: -68.901 where: short stacking energy: -31.230 Base-Backbone interact. energy: -1.079 local terms energy: -32.638857 where: bonds (distance) C4'-P energy: -4.111 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -6.256 flat angles P-C4'-P energy: -5.204 tors. eta vs tors. theta energy: -8.170 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -121.212982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.212982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.612982 (E_RNA) where: Base-Base interactions energy: -69.618 where: short stacking energy: -32.910 Base-Backbone interact. energy: -0.702 local terms energy: -29.292723 where: bonds (distance) C4'-P energy: -5.307 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -5.832 flat angles P-C4'-P energy: -4.109 tors. eta vs tors. theta energy: -4.930 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -118.247665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.247665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.647665 (E_RNA) where: Base-Base interactions energy: -65.188 where: short stacking energy: -25.222 Base-Backbone interact. energy: -0.041 local terms energy: -31.418870 where: bonds (distance) C4'-P energy: -7.724 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -4.437 flat angles P-C4'-P energy: -2.615 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: -21.600 (S_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: 139 Temperature: 1.200000 Total energy: -120.361049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.361049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.740348 (E_RNA) where: Base-Base interactions energy: -69.689 where: short stacking energy: -35.497 Base-Backbone interact. energy: 0.404 local terms energy: -31.456280 where: bonds (distance) C4'-P energy: -6.612 bonds (distance) P-C4' energy: -6.230 flat angles C4'-P-C4' energy: -7.656 flat angles P-C4'-P energy: -3.120 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: -19.621 (S_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: 139 Temperature: 1.250000 Total energy: -115.714436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.714436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.270564 (E_RNA) where: Base-Base interactions energy: -66.380 where: short stacking energy: -32.790 Base-Backbone interact. energy: -0.020 local terms energy: -29.870650 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -6.743 flat angles C4'-P-C4' energy: -5.686 flat angles P-C4'-P energy: -3.932 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: -19.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -117.569031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.569031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.969031 (E_RNA) where: Base-Base interactions energy: -62.142 where: short stacking energy: -23.072 Base-Backbone interact. energy: -0.001 local terms energy: -33.825858 where: bonds (distance) C4'-P energy: -5.021 bonds (distance) P-C4' energy: -8.267 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -7.127 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -104.661573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.661573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.710470 (E_RNA) where: Base-Base interactions energy: -60.960 where: short stacking energy: -23.016 Base-Backbone interact. energy: -0.027 local terms energy: -25.723481 where: bonds (distance) C4'-P energy: -3.034 bonds (distance) P-C4' energy: -6.293 flat angles C4'-P-C4' energy: -6.177 flat angles P-C4'-P energy: -4.544 tors. eta vs tors. theta energy: -5.675 Dist. restrs. and SS energy: -17.951 (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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -126.887489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.887489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.287489 (E_RNA) where: Base-Base interactions energy: -70.063 where: short stacking energy: -29.331 Base-Backbone interact. energy: -0.282 local terms energy: -34.942502 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -8.605 flat angles C4'-P-C4' energy: -5.560 flat angles P-C4'-P energy: -3.558 tors. eta vs tors. theta energy: -9.234 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -125.010329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.010329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.410329 (E_RNA) where: Base-Base interactions energy: -67.723 where: short stacking energy: -28.478 Base-Backbone interact. energy: -0.007 local terms energy: -35.680406 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -5.931 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: -21.600 (S_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: 140 Temperature: 1.000000 Total energy: -129.697537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.697537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.097537 (E_RNA) where: Base-Base interactions energy: -72.462 where: short stacking energy: -28.941 Base-Backbone interact. energy: -1.017 local terms energy: -34.617798 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -4.376 flat angles C4'-P-C4' energy: -7.654 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -7.448 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -127.577991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.577991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.977991 (E_RNA) where: Base-Base interactions energy: -74.638 where: short stacking energy: -32.008 Base-Backbone interact. energy: -0.004 local terms energy: -31.335633 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -7.653 flat angles C4'-P-C4' energy: -6.419 flat angles P-C4'-P energy: -0.779 tors. eta vs tors. theta energy: -8.595 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -116.012677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.012677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.412677 (E_RNA) where: Base-Base interactions energy: -63.886 where: short stacking energy: -21.590 Base-Backbone interact. energy: -0.006 local terms energy: -30.520665 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -6.656 flat angles C4'-P-C4' energy: -7.222 flat angles P-C4'-P energy: -1.497 tors. eta vs tors. theta energy: -7.781 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -124.865798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.865798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.265798 (E_RNA) where: Base-Base interactions energy: -68.713 where: short stacking energy: -30.001 Base-Backbone interact. energy: -0.000 local terms energy: -34.552793 where: bonds (distance) C4'-P energy: -8.780 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.115 flat angles P-C4'-P energy: -3.636 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: -21.600 (S_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: 1.200000 Total energy: -119.654565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.654565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.054565 (E_RNA) where: Base-Base interactions energy: -66.612 where: short stacking energy: -28.756 Base-Backbone interact. energy: -0.123 local terms energy: -31.319399 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -3.675 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -5.332 Dist. restrs. and SS energy: -21.600 (S_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: 1.250000 Total energy: -117.166794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.166794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.379407 (E_RNA) where: Base-Base interactions energy: -63.120 where: short stacking energy: -25.692 Base-Backbone interact. energy: -0.005 local terms energy: -34.254196 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -6.188 flat angles C4'-P-C4' energy: -8.801 flat angles P-C4'-P energy: -4.407 tors. eta vs tors. theta energy: -6.702 Dist. restrs. and SS energy: -19.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -118.249564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.249564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.649564 (E_RNA) where: Base-Base interactions energy: -68.224 where: short stacking energy: -24.879 Base-Backbone interact. energy: -0.100 local terms energy: -28.325441 where: bonds (distance) C4'-P energy: -6.867 bonds (distance) P-C4' energy: -6.786 flat angles C4'-P-C4' energy: -5.449 flat angles P-C4'-P energy: -3.418 tors. eta vs tors. theta energy: -5.806 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -112.844211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.844211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.094909 (E_RNA) where: Base-Base interactions energy: -62.468 where: short stacking energy: -24.388 Base-Backbone interact. energy: -0.479 local terms energy: -30.148048 where: bonds (distance) C4'-P energy: -6.573 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -6.678 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -4.417 Dist. restrs. and SS energy: -19.749 (S_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: 141 Temperature: 0.900000 Total energy: -129.725703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.725703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.125703 (E_RNA) where: Base-Base interactions energy: -70.878 where: short stacking energy: -29.503 Base-Backbone interact. energy: -0.001 local terms energy: -37.246706 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -8.049 flat angles P-C4'-P energy: -4.306 tors. eta vs tors. theta energy: -8.201 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -126.510755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.510755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.910755 (E_RNA) where: Base-Base interactions energy: -69.710 where: short stacking energy: -32.443 Base-Backbone interact. energy: -1.151 local terms energy: -34.050428 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -6.181 flat angles C4'-P-C4' energy: -7.318 flat angles P-C4'-P energy: -3.915 tors. eta vs tors. theta energy: -8.009 Dist. restrs. and SS energy: -21.600 (S_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: 141 Temperature: 1.000000 Total energy: -122.710936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.710936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.952087 (E_RNA) where: Base-Base interactions energy: -64.850 where: short stacking energy: -30.685 Base-Backbone interact. energy: -1.056 local terms energy: -37.046057 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -6.832 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -7.234 Dist. restrs. and SS energy: -19.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -122.571890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.571890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.971890 (E_RNA) where: Base-Base interactions energy: -68.262 where: short stacking energy: -25.964 Base-Backbone interact. energy: -0.001 local terms energy: -32.708675 where: bonds (distance) C4'-P energy: -6.826 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -7.284 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -4.830 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -124.862881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.862881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.262881 (E_RNA) where: Base-Base interactions energy: -66.553 where: short stacking energy: -33.141 Base-Backbone interact. energy: -0.000 local terms energy: -36.709716 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -7.392 flat angles C4'-P-C4' energy: -7.542 flat angles P-C4'-P energy: -5.483 tors. eta vs tors. theta energy: -8.634 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -118.154774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.154774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.554774 (E_RNA) where: Base-Base interactions energy: -66.594 where: short stacking energy: -28.013 Base-Backbone interact. energy: -0.000 local terms energy: -29.960527 where: bonds (distance) C4'-P energy: -6.407 bonds (distance) P-C4' energy: -5.486 flat angles C4'-P-C4' energy: -8.127 flat angles P-C4'-P energy: -3.408 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -120.077924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.077924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.477924 (E_RNA) where: Base-Base interactions energy: -69.946 where: short stacking energy: -27.365 Base-Backbone interact. energy: -0.003 local terms energy: -28.529091 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -6.290 flat angles C4'-P-C4' energy: -6.990 flat angles P-C4'-P energy: -3.208 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -116.146835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.146835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.546835 (E_RNA) where: Base-Base interactions energy: -63.950 where: short stacking energy: -26.242 Base-Backbone interact. energy: -0.002 local terms energy: -30.594638 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -7.265 flat angles C4'-P-C4' energy: -3.195 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -6.975 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -112.197604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.197604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.597604 (E_RNA) where: Base-Base interactions energy: -63.125 where: short stacking energy: -24.378 Base-Backbone interact. energy: -0.004 local terms energy: -27.468606 where: bonds (distance) C4'-P energy: -5.866 bonds (distance) P-C4' energy: -5.728 flat angles C4'-P-C4' energy: -7.873 flat angles P-C4'-P energy: -2.910 tors. eta vs tors. theta energy: -5.092 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -113.930078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.930078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.330078 (E_RNA) where: Base-Base interactions energy: -61.930 where: short stacking energy: -22.586 Base-Backbone interact. energy: 0.937 local terms energy: -31.337601 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -6.479 flat angles C4'-P-C4' energy: -8.746 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -2.120 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -123.464454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.464454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.864454 (E_RNA) where: Base-Base interactions energy: -67.907 where: short stacking energy: -32.145 Base-Backbone interact. energy: -0.003 local terms energy: -33.954852 where: bonds (distance) C4'-P energy: -8.751 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.512 flat angles P-C4'-P energy: -3.805 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: -21.600 (S_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: 142 Temperature: 0.950000 Total energy: -127.625483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.625483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.025483 (E_RNA) where: Base-Base interactions energy: -70.151 where: short stacking energy: -28.443 Base-Backbone interact. energy: -1.054 local terms energy: -34.820701 where: bonds (distance) C4'-P energy: -6.620 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.111 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -6.620 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -125.215622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.215622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.615622 (E_RNA) where: Base-Base interactions energy: -64.876 where: short stacking energy: -31.534 Base-Backbone interact. energy: -0.000 local terms energy: -38.739391 where: bonds (distance) C4'-P energy: -7.825 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -7.901 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -126.651363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.651363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.051363 (E_RNA) where: Base-Base interactions energy: -72.179 where: short stacking energy: -27.039 Base-Backbone interact. energy: -0.552 local terms energy: -32.320114 where: bonds (distance) C4'-P energy: -6.726 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -5.781 flat angles P-C4'-P energy: -4.274 tors. eta vs tors. theta energy: -7.497 Dist. restrs. and SS energy: -21.600 (S_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: 142 Temperature: 1.100000 Total energy: -122.760053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.760053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.160053 (E_RNA) where: Base-Base interactions energy: -66.169 where: short stacking energy: -28.131 Base-Backbone interact. energy: 0.509 local terms energy: -35.499901 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -5.129 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -117.912948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.912948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.312948 (E_RNA) where: Base-Base interactions energy: -63.578 where: short stacking energy: -25.275 Base-Backbone interact. energy: -0.137 local terms energy: -32.597805 where: bonds (distance) C4'-P energy: -5.643 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -8.370 flat angles P-C4'-P energy: -4.517 tors. eta vs tors. theta energy: -5.167 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -124.487410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.487410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.887410 (E_RNA) where: Base-Base interactions energy: -68.667 where: short stacking energy: -32.875 Base-Backbone interact. energy: -0.007 local terms energy: -34.213282 where: bonds (distance) C4'-P energy: -7.513 bonds (distance) P-C4' energy: -7.140 flat angles C4'-P-C4' energy: -7.479 flat angles P-C4'-P energy: -4.662 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -112.995339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.995339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.395339 (E_RNA) where: Base-Base interactions energy: -60.730 where: short stacking energy: -17.855 Base-Backbone interact. energy: -0.089 local terms energy: -30.575608 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.353 flat angles P-C4'-P energy: -4.067 tors. eta vs tors. theta energy: -1.907 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -111.650649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.650649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.705050 (E_RNA) where: Base-Base interactions energy: -72.914 where: short stacking energy: -25.484 Base-Backbone interact. energy: -0.003 local terms energy: -20.787827 where: bonds (distance) C4'-P energy: -6.248 bonds (distance) P-C4' energy: -5.105 flat angles C4'-P-C4' energy: -4.626 flat angles P-C4'-P energy: 0.409 tors. eta vs tors. theta energy: -5.219 Dist. restrs. and SS energy: -17.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -112.854078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.854078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.120931 (E_RNA) where: Base-Base interactions energy: -67.381 where: short stacking energy: -29.618 Base-Backbone interact. energy: -0.025 local terms energy: -25.715354 where: bonds (distance) C4'-P energy: -4.471 bonds (distance) P-C4' energy: -5.238 flat angles C4'-P-C4' energy: -3.655 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -6.372 Dist. restrs. and SS energy: -19.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -127.533599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.533599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.933599 (E_RNA) where: Base-Base interactions energy: -70.837 where: short stacking energy: -30.284 Base-Backbone interact. energy: -0.000 local terms energy: -35.096479 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -8.905 flat angles C4'-P-C4' energy: -7.999 flat angles P-C4'-P energy: -3.602 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -130.150762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.150762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.550762 (E_RNA) where: Base-Base interactions energy: -72.653 where: short stacking energy: -27.687 Base-Backbone interact. energy: -0.457 local terms energy: -35.440823 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -7.122 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -6.202 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -126.576093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.576093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.976093 (E_RNA) where: Base-Base interactions energy: -68.465 where: short stacking energy: -27.245 Base-Backbone interact. energy: -0.001 local terms energy: -36.510154 where: bonds (distance) C4'-P energy: -4.541 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.398 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -9.175 Dist. restrs. and SS energy: -21.600 (S_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: 143 Temperature: 1.050000 Total energy: -124.165150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.165150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.565150 (E_RNA) where: Base-Base interactions energy: -68.093 where: short stacking energy: -32.256 Base-Backbone interact. energy: -0.976 local terms energy: -33.495838 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -3.772 flat angles C4'-P-C4' energy: -7.591 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -7.563 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -121.989738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.989738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.389738 (E_RNA) where: Base-Base interactions energy: -72.762 where: short stacking energy: -21.997 Base-Backbone interact. energy: -0.035 local terms energy: -27.592859 where: bonds (distance) C4'-P energy: -6.094 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -8.315 flat angles P-C4'-P energy: -3.103 tors. eta vs tors. theta energy: -0.943 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -122.302614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.302614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.702614 (E_RNA) where: Base-Base interactions energy: -65.495 where: short stacking energy: -32.635 Base-Backbone interact. energy: -0.000 local terms energy: -35.207186 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -8.774 flat angles C4'-P-C4' energy: -8.078 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -4.683 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -121.344735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.344735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.744735 (E_RNA) where: Base-Base interactions energy: -69.837 where: short stacking energy: -30.332 Base-Backbone interact. energy: -0.920 local terms energy: -28.988060 where: bonds (distance) C4'-P energy: -6.267 bonds (distance) P-C4' energy: -5.572 flat angles C4'-P-C4' energy: -7.456 flat angles P-C4'-P energy: -3.198 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -122.750105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.750105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.150105 (E_RNA) where: Base-Base interactions energy: -69.973 where: short stacking energy: -27.672 Base-Backbone interact. energy: 0.130 local terms energy: -31.306934 where: bonds (distance) C4'-P energy: -7.985 bonds (distance) P-C4' energy: -7.054 flat angles C4'-P-C4' energy: -5.911 flat angles P-C4'-P energy: -3.325 tors. eta vs tors. theta energy: -7.032 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -112.170831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.170831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.456193 (E_RNA) where: Base-Base interactions energy: -63.566 where: short stacking energy: -24.411 Base-Backbone interact. energy: -0.465 local terms energy: -28.425834 where: bonds (distance) C4'-P energy: -5.332 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -5.020 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: -19.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -114.129235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.129235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.529235 (E_RNA) where: Base-Base interactions energy: -65.762 where: short stacking energy: -26.315 Base-Backbone interact. energy: -1.182 local terms energy: -25.585665 where: bonds (distance) C4'-P energy: -6.234 bonds (distance) P-C4' energy: -4.341 flat angles C4'-P-C4' energy: -5.288 flat angles P-C4'-P energy: -4.454 tors. eta vs tors. theta energy: -5.269 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -130.966836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.966836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.366836 (E_RNA) where: Base-Base interactions energy: -70.382 where: short stacking energy: -30.326 Base-Backbone interact. energy: -0.637 local terms energy: -38.347680 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -9.152 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -5.966 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -132.382243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.382243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.782243 (E_RNA) where: Base-Base interactions energy: -70.102 where: short stacking energy: -31.960 Base-Backbone interact. energy: -1.054 local terms energy: -39.626225 where: bonds (distance) C4'-P energy: -8.466 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -8.983 flat angles P-C4'-P energy: -4.286 tors. eta vs tors. theta energy: -8.549 Dist. restrs. and SS energy: -21.600 (S_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: 144 Temperature: 1.000000 Total energy: -128.313364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.313364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.533578 (E_RNA) where: Base-Base interactions energy: -72.102 where: short stacking energy: -32.000 Base-Backbone interact. energy: -0.807 local terms energy: -35.624558 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -7.561 flat angles P-C4'-P energy: -4.160 tors. eta vs tors. theta energy: -7.124 Dist. restrs. and SS energy: -19.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -120.103823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.103823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.503823 (E_RNA) where: Base-Base interactions energy: -66.746 where: short stacking energy: -30.461 Base-Backbone interact. energy: -0.910 local terms energy: -30.847613 where: bonds (distance) C4'-P energy: -6.412 bonds (distance) P-C4' energy: -7.530 flat angles C4'-P-C4' energy: -5.937 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -5.504 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -120.857735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.857735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.529657 (E_RNA) where: Base-Base interactions energy: -74.330 where: short stacking energy: -21.897 Base-Backbone interact. energy: -0.084 local terms energy: -32.116396 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -7.641 flat angles P-C4'-P energy: -4.797 tors. eta vs tors. theta energy: -3.028 Dist. restrs. and SS energy: -14.328 (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: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -125.869762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.869762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.269762 (E_RNA) where: Base-Base interactions energy: -68.579 where: short stacking energy: -34.984 Base-Backbone interact. energy: -0.000 local terms energy: -35.690415 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -7.389 flat angles C4'-P-C4' energy: -8.005 flat angles P-C4'-P energy: -4.335 tors. eta vs tors. theta energy: -7.895 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -117.105078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.105078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.505078 (E_RNA) where: Base-Base interactions energy: -67.478 where: short stacking energy: -29.196 Base-Backbone interact. energy: -0.000 local terms energy: -28.026800 where: bonds (distance) C4'-P energy: -6.098 bonds (distance) P-C4' energy: -7.158 flat angles C4'-P-C4' energy: -4.373 flat angles P-C4'-P energy: -4.472 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -121.807498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.807498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.207498 (E_RNA) where: Base-Base interactions energy: -68.658 where: short stacking energy: -28.619 Base-Backbone interact. energy: -0.000 local terms energy: -31.549289 where: bonds (distance) C4'-P energy: -4.424 bonds (distance) P-C4' energy: -8.357 flat angles C4'-P-C4' energy: -7.613 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: -6.200 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -114.005996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.005996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.405996 (E_RNA) where: Base-Base interactions energy: -60.062 where: short stacking energy: -22.589 Base-Backbone interact. energy: -0.655 local terms energy: -31.689111 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -7.404 flat angles C4'-P-C4' energy: -6.503 flat angles P-C4'-P energy: -4.723 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -112.185336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.185336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.400011 (E_RNA) where: Base-Base interactions energy: -61.210 where: short stacking energy: -20.067 Base-Backbone interact. energy: -0.005 local terms energy: -31.184932 where: bonds (distance) C4'-P energy: -6.914 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -6.280 flat angles P-C4'-P energy: -3.909 tors. eta vs tors. theta energy: -6.104 Dist. restrs. and SS energy: -19.785 (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: 145 Temperature: 0.900000 Total energy: -125.676378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.676378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.076378 (E_RNA) where: Base-Base interactions energy: -64.076 where: short stacking energy: -26.889 Base-Backbone interact. energy: -1.118 local terms energy: -38.882378 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -7.333 flat angles P-C4'-P energy: -5.581 tors. eta vs tors. theta energy: -7.808 Dist. restrs. and SS energy: -21.600 (S_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: 145 Temperature: 0.950000 Total energy: -128.018410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.018410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.418410 (E_RNA) where: Base-Base interactions energy: -73.774 where: short stacking energy: -35.691 Base-Backbone interact. energy: -0.236 local terms energy: -32.408874 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -5.926 flat angles C4'-P-C4' energy: -9.163 flat angles P-C4'-P energy: -3.471 tors. eta vs tors. theta energy: -6.827 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -123.391923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.391923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.599002 (E_RNA) where: Base-Base interactions energy: -67.853 where: short stacking energy: -28.902 Base-Backbone interact. energy: -0.001 local terms energy: -35.745057 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -7.454 flat angles P-C4'-P energy: -4.223 tors. eta vs tors. theta energy: -7.493 Dist. restrs. and SS energy: -19.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -124.101845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.101845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.501845 (E_RNA) where: Base-Base interactions energy: -70.192 where: short stacking energy: -26.494 Base-Backbone interact. energy: -0.001 local terms energy: -32.309401 where: bonds (distance) C4'-P energy: -5.192 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -8.512 flat angles P-C4'-P energy: -3.402 tors. eta vs tors. theta energy: -7.871 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -120.628735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.628735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.028735 (E_RNA) where: Base-Base interactions energy: -65.329 where: short stacking energy: -27.537 Base-Backbone interact. energy: -0.399 local terms energy: -33.300617 where: bonds (distance) C4'-P energy: -6.842 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -4.158 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -7.706 Dist. restrs. and SS energy: -21.600 (S_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: 1.150000 Total energy: -123.387241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.387241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.787241 (E_RNA) where: Base-Base interactions energy: -66.389 where: short stacking energy: -27.695 Base-Backbone interact. energy: -0.000 local terms energy: -35.397872 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -8.457 flat angles P-C4'-P energy: -4.197 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -119.083987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.083987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.483987 (E_RNA) where: Base-Base interactions energy: -67.270 where: short stacking energy: -31.411 Base-Backbone interact. energy: -0.001 local terms energy: -30.213665 where: bonds (distance) C4'-P energy: -4.302 bonds (distance) P-C4' energy: -5.336 flat angles C4'-P-C4' energy: -7.186 flat angles P-C4'-P energy: -4.522 tors. eta vs tors. theta energy: -8.868 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -110.403801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.403801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.803801 (E_RNA) where: Base-Base interactions energy: -60.365 where: short stacking energy: -25.867 Base-Backbone interact. energy: -0.000 local terms energy: -28.438415 where: bonds (distance) C4'-P energy: -6.346 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -6.118 flat angles P-C4'-P energy: -1.583 tors. eta vs tors. theta energy: -7.058 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -110.965551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.965551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.365551 (E_RNA) where: Base-Base interactions energy: -63.258 where: short stacking energy: -23.710 Base-Backbone interact. energy: -0.006 local terms energy: -26.101069 where: bonds (distance) C4'-P energy: -7.488 bonds (distance) P-C4' energy: -4.712 flat angles C4'-P-C4' energy: -5.037 flat angles P-C4'-P energy: -3.595 tors. eta vs tors. theta energy: -5.269 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -115.512071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.512071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.912071 (E_RNA) where: Base-Base interactions energy: -60.154 where: short stacking energy: -25.926 Base-Backbone interact. energy: -0.279 local terms energy: -33.478594 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -8.280 flat angles C4'-P-C4' energy: -7.283 flat angles P-C4'-P energy: -5.471 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -129.112752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.112752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.512752 (E_RNA) where: Base-Base interactions energy: -71.368 where: short stacking energy: -27.994 Base-Backbone interact. energy: -0.872 local terms energy: -35.272149 where: bonds (distance) C4'-P energy: -7.571 bonds (distance) P-C4' energy: -7.476 flat angles C4'-P-C4' energy: -7.221 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -7.529 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -128.083667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.083667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.299756 (E_RNA) where: Base-Base interactions energy: -74.415 where: short stacking energy: -33.420 Base-Backbone interact. energy: -0.399 local terms energy: -33.486438 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -7.750 flat angles P-C4'-P energy: -4.621 tors. eta vs tors. theta energy: -4.207 Dist. restrs. and SS energy: -19.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -124.573707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.573707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.973707 (E_RNA) where: Base-Base interactions energy: -69.250 where: short stacking energy: -31.962 Base-Backbone interact. energy: -0.269 local terms energy: -33.454646 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -7.699 flat angles C4'-P-C4' energy: -6.944 flat angles P-C4'-P energy: -4.107 tors. eta vs tors. theta energy: -7.606 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -120.299534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.299534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.699534 (E_RNA) where: Base-Base interactions energy: -63.799 where: short stacking energy: -22.862 Base-Backbone interact. energy: -0.220 local terms energy: -34.680253 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.754 flat angles P-C4'-P energy: -3.842 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -123.515503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.515503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.915503 (E_RNA) where: Base-Base interactions energy: -67.884 where: short stacking energy: -28.791 Base-Backbone interact. energy: 0.521 local terms energy: -34.552975 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -8.582 flat angles P-C4'-P energy: -3.457 tors. eta vs tors. theta energy: -6.483 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -120.190404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.190404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.590404 (E_RNA) where: Base-Base interactions energy: -66.841 where: short stacking energy: -25.229 Base-Backbone interact. energy: -0.787 local terms energy: -30.962581 where: bonds (distance) C4'-P energy: -8.002 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.109 flat angles P-C4'-P energy: -2.112 tors. eta vs tors. theta energy: -5.099 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -111.654378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.654378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.054378 (E_RNA) where: Base-Base interactions energy: -59.424 where: short stacking energy: -29.660 Base-Backbone interact. energy: -0.000 local terms energy: -30.629591 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -5.937 flat angles P-C4'-P energy: -1.311 tors. eta vs tors. theta energy: -6.887 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -118.297550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.297550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.697550 (E_RNA) where: Base-Base interactions energy: -66.349 where: short stacking energy: -27.349 Base-Backbone interact. energy: -0.325 local terms energy: -30.023888 where: bonds (distance) C4'-P energy: -6.595 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -5.516 flat angles P-C4'-P energy: -2.467 tors. eta vs tors. theta energy: -6.784 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -115.058921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.058921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.458921 (E_RNA) where: Base-Base interactions energy: -64.167 where: short stacking energy: -30.054 Base-Backbone interact. energy: -0.000 local terms energy: -29.291495 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -7.311 flat angles C4'-P-C4' energy: -7.369 flat angles P-C4'-P energy: -1.083 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -103.260098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.260098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.358929 (E_RNA) where: Base-Base interactions energy: -58.704 where: short stacking energy: -26.176 Base-Backbone interact. energy: -0.531 local terms energy: -26.123784 where: bonds (distance) C4'-P energy: -6.122 bonds (distance) P-C4' energy: -3.760 flat angles C4'-P-C4' energy: -7.633 flat angles P-C4'-P energy: -2.481 tors. eta vs tors. theta energy: -6.128 Dist. restrs. and SS energy: -17.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -128.180359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.180359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.580359 (E_RNA) where: Base-Base interactions energy: -66.080 where: short stacking energy: -30.659 Base-Backbone interact. energy: -0.000 local terms energy: -40.500052 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -7.413 flat angles P-C4'-P energy: -6.314 tors. eta vs tors. theta energy: -9.247 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -126.182299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.182299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.582299 (E_RNA) where: Base-Base interactions energy: -70.406 where: short stacking energy: -29.380 Base-Backbone interact. energy: -0.976 local terms energy: -33.200076 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -7.499 flat angles C4'-P-C4' energy: -5.871 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: -21.600 (S_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: 147 Temperature: 1.000000 Total energy: -125.824690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.824690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.224690 (E_RNA) where: Base-Base interactions energy: -69.179 where: short stacking energy: -32.082 Base-Backbone interact. energy: 0.330 local terms energy: -35.376435 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -7.435 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: -5.287 tors. eta vs tors. theta energy: -5.813 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -121.952268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.952268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.352268 (E_RNA) where: Base-Base interactions energy: -68.720 where: short stacking energy: -28.405 Base-Backbone interact. energy: -0.684 local terms energy: -30.948146 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -6.942 flat angles P-C4'-P energy: -2.645 tors. eta vs tors. theta energy: -4.909 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -118.926994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.926994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.955045 (E_RNA) where: Base-Base interactions energy: -69.408 where: short stacking energy: -26.912 Base-Backbone interact. energy: -0.001 local terms energy: -31.545816 where: bonds (distance) C4'-P energy: -7.431 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.472 flat angles P-C4'-P energy: 0.599 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: -17.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -120.798247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.798247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.198247 (E_RNA) where: Base-Base interactions energy: -70.088 where: short stacking energy: -28.563 Base-Backbone interact. energy: -0.000 local terms energy: -29.109664 where: bonds (distance) C4'-P energy: -7.361 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -5.410 flat angles P-C4'-P energy: -2.331 tors. eta vs tors. theta energy: -5.390 Dist. restrs. and SS energy: -21.600 (S_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: 147 Temperature: 1.200000 Total energy: -116.954435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.954435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.354435 (E_RNA) where: Base-Base interactions energy: -67.935 where: short stacking energy: -29.690 Base-Backbone interact. energy: -0.003 local terms energy: -27.415491 where: bonds (distance) C4'-P energy: -6.102 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -6.297 flat angles P-C4'-P energy: 0.576 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -112.816813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.816813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.549782 (E_RNA) where: Base-Base interactions energy: -64.665 where: short stacking energy: -26.377 Base-Backbone interact. energy: -0.001 local terms energy: -32.883250 where: bonds (distance) C4'-P energy: -6.935 bonds (distance) P-C4' energy: -7.073 flat angles C4'-P-C4' energy: -6.867 flat angles P-C4'-P energy: -3.634 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: -15.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -116.838631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.838631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.238631 (E_RNA) where: Base-Base interactions energy: -65.691 where: short stacking energy: -29.304 Base-Backbone interact. energy: -0.000 local terms energy: -29.547637 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -3.737 flat angles C4'-P-C4' energy: -7.400 flat angles P-C4'-P energy: -4.281 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -103.766472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.766472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.166472 (E_RNA) where: Base-Base interactions energy: -54.649 where: short stacking energy: -22.122 Base-Backbone interact. energy: -0.592 local terms energy: -26.925517 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -6.801 flat angles C4'-P-C4' energy: -4.553 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: -1.739 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -128.549710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.549710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.949710 (E_RNA) where: Base-Base interactions energy: -70.561 where: short stacking energy: -34.717 Base-Backbone interact. energy: -0.399 local terms energy: -35.989849 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -7.699 flat angles C4'-P-C4' energy: -8.390 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -125.674007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.674007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.074007 (E_RNA) where: Base-Base interactions energy: -72.151 where: short stacking energy: -32.505 Base-Backbone interact. energy: -0.054 local terms energy: -31.868269 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -5.576 flat angles C4'-P-C4' energy: -7.354 flat angles P-C4'-P energy: -3.813 tors. eta vs tors. theta energy: -6.482 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -127.375682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.375682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.775682 (E_RNA) where: Base-Base interactions energy: -69.849 where: short stacking energy: -30.944 Base-Backbone interact. energy: 0.614 local terms energy: -36.540619 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -8.302 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: -6.642 Dist. restrs. and SS energy: -21.600 (S_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: 148 Temperature: 1.050000 Total energy: -122.436620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.436620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.836620 (E_RNA) where: Base-Base interactions energy: -65.810 where: short stacking energy: -27.450 Base-Backbone interact. energy: 0.245 local terms energy: -35.271626 where: bonds (distance) C4'-P energy: -5.875 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -8.515 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -125.004191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.004191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.404191 (E_RNA) where: Base-Base interactions energy: -69.745 where: short stacking energy: -33.984 Base-Backbone interact. energy: -0.907 local terms energy: -32.752417 where: bonds (distance) C4'-P energy: -4.252 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -7.777 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: -7.117 Dist. restrs. and SS energy: -21.600 (S_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: 148 Temperature: 1.150000 Total energy: -118.274868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.274868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.674868 (E_RNA) where: Base-Base interactions energy: -61.051 where: short stacking energy: -29.229 Base-Backbone interact. energy: -0.000 local terms energy: -35.623717 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -6.981 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -8.339 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -119.031132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.031132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.431132 (E_RNA) where: Base-Base interactions energy: -63.594 where: short stacking energy: -31.311 Base-Backbone interact. energy: -0.000 local terms energy: -33.837573 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -5.419 flat angles P-C4'-P energy: -3.691 tors. eta vs tors. theta energy: -6.967 Dist. restrs. and SS energy: -21.600 (S_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: 148 Temperature: 1.250000 Total energy: -109.389465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.389465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.789465 (E_RNA) where: Base-Base interactions energy: -55.934 where: short stacking energy: -23.827 Base-Backbone interact. energy: 1.038 local terms energy: -32.893390 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -6.474 flat angles P-C4'-P energy: -4.090 tors. eta vs tors. theta energy: -4.551 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -110.063283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.063283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.762909 (E_RNA) where: Base-Base interactions energy: -69.853 where: short stacking energy: -27.232 Base-Backbone interact. energy: -0.018 local terms energy: -24.892097 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -6.224 flat angles C4'-P-C4' energy: -6.721 flat angles P-C4'-P energy: -2.146 tors. eta vs tors. theta energy: -3.377 Dist. restrs. and SS energy: -15.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -107.589114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.589114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.989114 (E_RNA) where: Base-Base interactions energy: -58.099 where: short stacking energy: -25.170 Base-Backbone interact. energy: -0.004 local terms energy: -27.886358 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -5.636 flat angles P-C4'-P energy: -4.544 tors. eta vs tors. theta energy: -2.350 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -127.674041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.674041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.074041 (E_RNA) where: Base-Base interactions energy: -71.318 where: short stacking energy: -30.896 Base-Backbone interact. energy: -0.633 local terms energy: -34.122724 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.191 flat angles P-C4'-P energy: -3.654 tors. eta vs tors. theta energy: -7.521 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -130.953225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.953225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.172998 (E_RNA) where: Base-Base interactions energy: -76.827 where: short stacking energy: -28.997 Base-Backbone interact. energy: -0.001 local terms energy: -34.344967 where: bonds (distance) C4'-P energy: -6.938 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -7.353 flat angles P-C4'-P energy: -1.363 tors. eta vs tors. theta energy: -9.388 Dist. restrs. and SS energy: -19.780 (S_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: 149 Temperature: 1.000000 Total energy: -126.515840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.515840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.915840 (E_RNA) where: Base-Base interactions energy: -69.726 where: short stacking energy: -33.498 Base-Backbone interact. energy: -0.001 local terms energy: -35.189115 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -8.905 flat angles C4'-P-C4' energy: -6.606 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -7.378 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -126.852422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.852422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.252422 (E_RNA) where: Base-Base interactions energy: -68.539 where: short stacking energy: -28.912 Base-Backbone interact. energy: -0.842 local terms energy: -35.871406 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -8.495 flat angles P-C4'-P energy: -4.141 tors. eta vs tors. theta energy: -6.918 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -124.953071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.953071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.353071 (E_RNA) where: Base-Base interactions energy: -74.677 where: short stacking energy: -29.733 Base-Backbone interact. energy: -0.004 local terms energy: -28.672412 where: bonds (distance) C4'-P energy: -6.483 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -2.478 flat angles P-C4'-P energy: -3.679 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: -21.600 (S_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: 149 Temperature: 1.150000 Total energy: -119.762070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.762070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.162070 (E_RNA) where: Base-Base interactions energy: -70.451 where: short stacking energy: -22.576 Base-Backbone interact. energy: -1.070 local terms energy: -26.640592 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -4.430 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -2.563 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -119.848146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.848146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.248146 (E_RNA) where: Base-Base interactions energy: -64.563 where: short stacking energy: -25.553 Base-Backbone interact. energy: -0.000 local terms energy: -33.684702 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -6.517 flat angles C4'-P-C4' energy: -8.188 flat angles P-C4'-P energy: -4.933 tors. eta vs tors. theta energy: -6.984 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -112.905199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.905199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.305199 (E_RNA) where: Base-Base interactions energy: -61.390 where: short stacking energy: -26.266 Base-Backbone interact. energy: -0.014 local terms energy: -29.901285 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -6.164 flat angles C4'-P-C4' energy: -7.529 flat angles P-C4'-P energy: -2.733 tors. eta vs tors. theta energy: -5.407 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -110.637129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.637129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.395457 (E_RNA) where: Base-Base interactions energy: -67.743 where: short stacking energy: -28.461 Base-Backbone interact. energy: -0.004 local terms energy: -25.648403 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -5.504 flat angles C4'-P-C4' energy: -6.858 flat angles P-C4'-P energy: -1.115 tors. eta vs tors. theta energy: -5.862 Dist. restrs. and SS energy: -17.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -103.955477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.955477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.212841 (E_RNA) where: Base-Base interactions energy: -58.241 where: short stacking energy: -25.025 Base-Backbone interact. energy: -0.112 local terms energy: -32.860160 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.463 flat angles P-C4'-P energy: -5.065 tors. eta vs tors. theta energy: -4.296 Dist. restrs. and SS energy: -12.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -127.705355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.705355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.105355 (E_RNA) where: Base-Base interactions energy: -74.634 where: short stacking energy: -32.687 Base-Backbone interact. energy: 1.194 local terms energy: -32.665706 where: bonds (distance) C4'-P energy: -5.659 bonds (distance) P-C4' energy: -5.960 flat angles C4'-P-C4' energy: -7.227 flat angles P-C4'-P energy: -5.407 tors. eta vs tors. theta energy: -8.413 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -128.493918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.493918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.893918 (E_RNA) where: Base-Base interactions energy: -72.101 where: short stacking energy: -29.864 Base-Backbone interact. energy: -0.001 local terms energy: -34.791821 where: bonds (distance) C4'-P energy: -8.006 bonds (distance) P-C4' energy: -5.996 flat angles C4'-P-C4' energy: -8.633 flat angles P-C4'-P energy: -4.370 tors. eta vs tors. theta energy: -7.788 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -126.836295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.836295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.078627 (E_RNA) where: Base-Base interactions energy: -72.416 where: short stacking energy: -30.282 Base-Backbone interact. energy: -0.000 local terms energy: -34.662846 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -7.364 flat angles P-C4'-P energy: -4.151 tors. eta vs tors. theta energy: -7.209 Dist. restrs. and SS energy: -19.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -122.652281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.652281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.206795 (E_RNA) where: Base-Base interactions energy: -79.817 where: short stacking energy: -20.962 Base-Backbone interact. energy: -0.125 local terms energy: -29.265500 where: bonds (distance) C4'-P energy: -6.619 bonds (distance) P-C4' energy: -7.834 flat angles C4'-P-C4' energy: -5.401 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -2.239 Dist. restrs. and SS energy: -13.445 (S_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: 150 Temperature: 1.100000 Total energy: -119.484386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.484386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.884386 (E_RNA) where: Base-Base interactions energy: -65.520 where: short stacking energy: -30.297 Base-Backbone interact. energy: -0.000 local terms energy: -32.364091 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -5.509 flat angles P-C4'-P energy: -1.982 tors. eta vs tors. theta energy: -8.287 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -124.005753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.005753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.405753 (E_RNA) where: Base-Base interactions energy: -69.546 where: short stacking energy: -32.946 Base-Backbone interact. energy: -0.000 local terms energy: -32.859472 where: bonds (distance) C4'-P energy: -5.253 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -7.831 flat angles P-C4'-P energy: -4.095 tors. eta vs tors. theta energy: -7.333 Dist. restrs. and SS energy: -21.600 (S_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: 150 Temperature: 1.200000 Total energy: -111.439901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.439901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.839901 (E_RNA) where: Base-Base interactions energy: -61.369 where: short stacking energy: -23.167 Base-Backbone interact. energy: -0.856 local terms energy: -27.614581 where: bonds (distance) C4'-P energy: -6.032 bonds (distance) P-C4' energy: -7.082 flat angles C4'-P-C4' energy: -8.613 flat angles P-C4'-P energy: -3.609 tors. eta vs tors. theta energy: -2.279 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -120.980568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.980568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.188871 (E_RNA) where: Base-Base interactions energy: -63.183 where: short stacking energy: -29.523 Base-Backbone interact. energy: -0.001 local terms energy: -38.004764 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.610 flat angles P-C4'-P energy: -4.328 tors. eta vs tors. theta energy: -8.568 Dist. restrs. and SS energy: -19.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -111.342932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.342932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.586568 (E_RNA) where: Base-Base interactions energy: -67.269 where: short stacking energy: -22.040 Base-Backbone interact. energy: -0.425 local terms energy: -23.893344 where: bonds (distance) C4'-P energy: -2.222 bonds (distance) P-C4' energy: -7.312 flat angles C4'-P-C4' energy: -6.527 flat angles P-C4'-P energy: -4.349 tors. eta vs tors. theta energy: -3.484 Dist. restrs. and SS energy: -19.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -106.333922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.333922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.555521 (E_RNA) where: Base-Base interactions energy: -61.857 where: short stacking energy: -24.028 Base-Backbone interact. energy: -0.018 local terms energy: -24.681315 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -5.698 flat angles C4'-P-C4' energy: -4.595 flat angles P-C4'-P energy: 1.114 tors. eta vs tors. theta energy: -7.284 Dist. restrs. and SS energy: -19.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -129.442388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.442388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.842388 (E_RNA) where: Base-Base interactions energy: -72.573 where: short stacking energy: -29.612 Base-Backbone interact. energy: -0.001 local terms energy: -35.268610 where: bonds (distance) C4'-P energy: -5.142 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -6.569 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -9.112 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -122.594205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.594205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.994205 (E_RNA) where: Base-Base interactions energy: -67.801 where: short stacking energy: -32.236 Base-Backbone interact. energy: -0.001 local terms energy: -33.191988 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -7.963 flat angles P-C4'-P energy: -0.476 tors. eta vs tors. theta energy: -7.859 Dist. restrs. and SS energy: -21.600 (S_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: 151 Temperature: 1.000000 Total energy: -126.354926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.354926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.754926 (E_RNA) where: Base-Base interactions energy: -74.637 where: short stacking energy: -31.271 Base-Backbone interact. energy: -0.231 local terms energy: -29.886419 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -6.477 flat angles C4'-P-C4' energy: -8.066 flat angles P-C4'-P energy: -2.133 tors. eta vs tors. theta energy: -5.055 Dist. restrs. and SS energy: -21.600 (S_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: 151 Temperature: 1.050000 Total energy: -121.013333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.013333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.231148 (E_RNA) where: Base-Base interactions energy: -65.427 where: short stacking energy: -34.875 Base-Backbone interact. energy: -0.003 local terms energy: -35.800786 where: bonds (distance) C4'-P energy: -6.955 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.326 flat angles P-C4'-P energy: -3.083 tors. eta vs tors. theta energy: -9.089 Dist. restrs. and SS energy: -19.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -119.507787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.507787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.907787 (E_RNA) where: Base-Base interactions energy: -77.002 where: short stacking energy: -20.726 Base-Backbone interact. energy: -0.839 local terms energy: -20.067662 where: bonds (distance) C4'-P energy: -6.661 bonds (distance) P-C4' energy: -3.207 flat angles C4'-P-C4' energy: -6.919 flat angles P-C4'-P energy: -1.210 tors. eta vs tors. theta energy: -2.071 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -118.801505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.801505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.201505 (E_RNA) where: Base-Base interactions energy: -66.278 where: short stacking energy: -26.258 Base-Backbone interact. energy: -0.907 local terms energy: -30.016505 where: bonds (distance) C4'-P energy: -5.067 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -7.492 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -4.768 Dist. restrs. and SS energy: -21.600 (S_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: 151 Temperature: 1.200000 Total energy: -115.337034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.337034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.737034 (E_RNA) where: Base-Base interactions energy: -66.317 where: short stacking energy: -27.783 Base-Backbone interact. energy: -0.002 local terms energy: -27.418362 where: bonds (distance) C4'-P energy: -5.175 bonds (distance) P-C4' energy: -4.551 flat angles C4'-P-C4' energy: -6.555 flat angles P-C4'-P energy: -3.592 tors. eta vs tors. theta energy: -7.546 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -116.979211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.979211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.207807 (E_RNA) where: Base-Base interactions energy: -62.810 where: short stacking energy: -24.250 Base-Backbone interact. energy: -0.292 local terms energy: -34.106038 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -6.136 flat angles P-C4'-P energy: -2.234 tors. eta vs tors. theta energy: -8.640 Dist. restrs. and SS energy: -19.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -120.304216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.304216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.704216 (E_RNA) where: Base-Base interactions energy: -71.062 where: short stacking energy: -31.743 Base-Backbone interact. energy: -0.013 local terms energy: -27.629340 where: bonds (distance) C4'-P energy: -9.062 bonds (distance) P-C4' energy: -6.886 flat angles C4'-P-C4' energy: -5.371 flat angles P-C4'-P energy: -0.555 tors. eta vs tors. theta energy: -5.756 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -115.419668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.419668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.630670 (E_RNA) where: Base-Base interactions energy: -71.820 where: short stacking energy: -28.788 Base-Backbone interact. energy: -1.169 local terms energy: -22.641447 where: bonds (distance) C4'-P energy: -3.348 bonds (distance) P-C4' energy: -4.454 flat angles C4'-P-C4' energy: -7.700 flat angles P-C4'-P energy: -3.130 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: -19.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -127.869719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.869719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.269719 (E_RNA) where: Base-Base interactions energy: -71.750 where: short stacking energy: -32.997 Base-Backbone interact. energy: -0.394 local terms energy: -34.125351 where: bonds (distance) C4'-P energy: -5.759 bonds (distance) P-C4' energy: -7.576 flat angles C4'-P-C4' energy: -8.068 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -128.455374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.455374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.855374 (E_RNA) where: Base-Base interactions energy: -73.476 where: short stacking energy: -32.051 Base-Backbone interact. energy: -0.000 local terms energy: -33.379072 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -7.156 flat angles P-C4'-P energy: -4.115 tors. eta vs tors. theta energy: -6.504 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -130.114703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.114703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.514703 (E_RNA) where: Base-Base interactions energy: -76.206 where: short stacking energy: -32.349 Base-Backbone interact. energy: -0.001 local terms energy: -32.308148 where: bonds (distance) C4'-P energy: -7.385 bonds (distance) P-C4' energy: -4.634 flat angles C4'-P-C4' energy: -7.970 flat angles P-C4'-P energy: -3.739 tors. eta vs tors. theta energy: -8.580 Dist. restrs. and SS energy: -21.600 (S_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: 152 Temperature: 1.050000 Total energy: -124.084151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.084151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.484151 (E_RNA) where: Base-Base interactions energy: -65.989 where: short stacking energy: -27.772 Base-Backbone interact. energy: -0.002 local terms energy: -36.493407 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -9.039 flat angles C4'-P-C4' energy: -7.544 flat angles P-C4'-P energy: -4.705 tors. eta vs tors. theta energy: -6.988 Dist. restrs. and SS energy: -21.600 (S_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: 152 Temperature: 1.100000 Total energy: -123.533176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.533176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.933176 (E_RNA) where: Base-Base interactions energy: -68.251 where: short stacking energy: -28.858 Base-Backbone interact. energy: -1.022 local terms energy: -32.659724 where: bonds (distance) C4'-P energy: -5.821 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -9.143 flat angles P-C4'-P energy: -2.737 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -122.651300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.651300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.479431 (E_RNA) where: Base-Base interactions energy: -80.645 where: short stacking energy: -28.426 Base-Backbone interact. energy: -0.108 local terms energy: -26.726991 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -6.502 flat angles C4'-P-C4' energy: -8.089 flat angles P-C4'-P energy: -3.680 tors. eta vs tors. theta energy: -1.829 Dist. restrs. and SS energy: -15.172 (S_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: 1.200000 Total energy: -112.514011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.514011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.823502 (E_RNA) where: Base-Base interactions energy: -62.009 where: short stacking energy: -27.335 Base-Backbone interact. energy: -0.011 local terms energy: -30.804023 where: bonds (distance) C4'-P energy: -6.477 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -6.474 flat angles P-C4'-P energy: -3.109 tors. eta vs tors. theta energy: -5.609 Dist. restrs. and SS energy: -19.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -117.813380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.813380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.608853 (E_RNA) where: Base-Base interactions energy: -68.953 where: short stacking energy: -30.903 Base-Backbone interact. energy: -0.001 local terms energy: -31.655153 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -6.914 flat angles C4'-P-C4' energy: -7.383 flat angles P-C4'-P energy: -3.174 tors. eta vs tors. theta energy: -6.232 Dist. restrs. and SS energy: -17.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -120.713109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.713109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.113109 (E_RNA) where: Base-Base interactions energy: -69.040 where: short stacking energy: -28.450 Base-Backbone interact. energy: -0.001 local terms energy: -30.071991 where: bonds (distance) C4'-P energy: -5.953 bonds (distance) P-C4' energy: -7.054 flat angles C4'-P-C4' energy: -7.942 flat angles P-C4'-P energy: -4.520 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -110.564826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.564826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.744163 (E_RNA) where: Base-Base interactions energy: -58.358 where: short stacking energy: -29.972 Base-Backbone interact. energy: -0.001 local terms energy: -34.385091 where: bonds (distance) C4'-P energy: -6.193 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -8.143 flat angles P-C4'-P energy: -4.527 tors. eta vs tors. theta energy: -7.330 Dist. restrs. and SS energy: -17.821 (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: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -126.244811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.244811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.644811 (E_RNA) where: Base-Base interactions energy: -73.991 where: short stacking energy: -31.070 Base-Backbone interact. energy: -0.007 local terms energy: -30.646649 where: bonds (distance) C4'-P energy: -5.300 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -6.702 flat angles P-C4'-P energy: -2.543 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: -21.600 (S_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: 153 Temperature: 0.950000 Total energy: -127.832567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.832567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.232567 (E_RNA) where: Base-Base interactions energy: -66.692 where: short stacking energy: -30.020 Base-Backbone interact. energy: -0.236 local terms energy: -39.304231 where: bonds (distance) C4'-P energy: -8.366 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.267 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -127.857775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.857775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.257775 (E_RNA) where: Base-Base interactions energy: -76.300 where: short stacking energy: -30.392 Base-Backbone interact. energy: -0.315 local terms energy: -29.642586 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -6.408 flat angles C4'-P-C4' energy: -3.734 flat angles P-C4'-P energy: -3.377 tors. eta vs tors. theta energy: -8.821 Dist. restrs. and SS energy: -21.600 (S_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: 153 Temperature: 1.050000 Total energy: -125.500997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.500997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.900997 (E_RNA) where: Base-Base interactions energy: -69.649 where: short stacking energy: -31.482 Base-Backbone interact. energy: -0.167 local terms energy: -34.085325 where: bonds (distance) C4'-P energy: -8.172 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -8.477 flat angles P-C4'-P energy: -3.565 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: -21.600 (S_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: 153 Temperature: 1.100000 Total energy: -120.722999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.722999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.122999 (E_RNA) where: Base-Base interactions energy: -66.610 where: short stacking energy: -26.870 Base-Backbone interact. energy: -0.001 local terms energy: -32.511675 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.793 flat angles P-C4'-P energy: -1.906 tors. eta vs tors. theta energy: -7.485 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -112.176616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.176616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.576616 (E_RNA) where: Base-Base interactions energy: -66.082 where: short stacking energy: -19.079 Base-Backbone interact. energy: -0.003 local terms energy: -24.492202 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -5.886 flat angles C4'-P-C4' energy: -6.948 flat angles P-C4'-P energy: -1.031 tors. eta vs tors. theta energy: -2.008 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -111.838304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.838304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.238304 (E_RNA) where: Base-Base interactions energy: -64.916 where: short stacking energy: -18.469 Base-Backbone interact. energy: -0.157 local terms energy: -25.165068 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -5.629 flat angles C4'-P-C4' energy: -5.560 flat angles P-C4'-P energy: -2.600 tors. eta vs tors. theta energy: -3.151 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -115.550171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.550171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.820109 (E_RNA) where: Base-Base interactions energy: -71.275 where: short stacking energy: -24.763 Base-Backbone interact. energy: -0.179 local terms energy: -24.365762 where: bonds (distance) C4'-P energy: -5.828 bonds (distance) P-C4' energy: -7.064 flat angles C4'-P-C4' energy: -6.563 flat angles P-C4'-P energy: -1.050 tors. eta vs tors. theta energy: -3.860 Dist. restrs. and SS energy: -19.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -113.989538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.989538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.389538 (E_RNA) where: Base-Base interactions energy: -62.096 where: short stacking energy: -22.613 Base-Backbone interact. energy: -0.004 local terms energy: -30.290250 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -6.668 flat angles C4'-P-C4' energy: -4.893 flat angles P-C4'-P energy: -4.744 tors. eta vs tors. theta energy: -5.412 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -112.340853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.340853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.740853 (E_RNA) where: Base-Base interactions energy: -61.866 where: short stacking energy: -27.349 Base-Backbone interact. energy: -0.000 local terms energy: -28.874315 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -4.625 flat angles P-C4'-P energy: -2.822 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -129.669552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.669552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.069552 (E_RNA) where: Base-Base interactions energy: -71.985 where: short stacking energy: -28.783 Base-Backbone interact. energy: -0.000 local terms energy: -36.084007 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -5.991 flat angles C4'-P-C4' energy: -9.038 flat angles P-C4'-P energy: -4.949 tors. eta vs tors. theta energy: -8.058 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -126.919875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.919875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.319875 (E_RNA) where: Base-Base interactions energy: -65.858 where: short stacking energy: -27.015 Base-Backbone interact. energy: -0.000 local terms energy: -39.461215 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.425 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -8.146 Dist. restrs. and SS energy: -21.600 (S_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: 154 Temperature: 1.000000 Total energy: -123.627747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.627747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.027747 (E_RNA) where: Base-Base interactions energy: -65.291 where: short stacking energy: -26.109 Base-Backbone interact. energy: -0.000 local terms energy: -36.736339 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -8.339 flat angles C4'-P-C4' energy: -8.934 flat angles P-C4'-P energy: -4.603 tors. eta vs tors. theta energy: -6.758 Dist. restrs. and SS energy: -21.600 (S_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: 154 Temperature: 1.050000 Total energy: -124.804525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.804525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.204525 (E_RNA) where: Base-Base interactions energy: -70.757 where: short stacking energy: -29.157 Base-Backbone interact. energy: 0.636 local terms energy: -33.083093 where: bonds (distance) C4'-P energy: -8.399 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -6.643 flat angles P-C4'-P energy: -4.727 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -120.167551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.167551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.424959 (E_RNA) where: Base-Base interactions energy: -71.519 where: short stacking energy: -24.083 Base-Backbone interact. energy: -0.852 local terms energy: -28.054359 where: bonds (distance) C4'-P energy: -7.968 bonds (distance) P-C4' energy: -6.613 flat angles C4'-P-C4' energy: -2.661 flat angles P-C4'-P energy: -5.214 tors. eta vs tors. theta energy: -5.598 Dist. restrs. and SS energy: -19.743 (S_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: 154 Temperature: 1.150000 Total energy: -122.911091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.911091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.311091 (E_RNA) where: Base-Base interactions energy: -69.960 where: short stacking energy: -29.089 Base-Backbone interact. energy: -0.976 local terms energy: -30.375284 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -5.166 flat angles C4'-P-C4' energy: -6.921 flat angles P-C4'-P energy: -5.356 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -120.804799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.804799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.204799 (E_RNA) where: Base-Base interactions energy: -65.216 where: short stacking energy: -23.921 Base-Backbone interact. energy: -0.005 local terms energy: -33.983703 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -4.092 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: -21.600 (S_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: 154 Temperature: 1.250000 Total energy: -116.472852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.472852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.872852 (E_RNA) where: Base-Base interactions energy: -58.581 where: short stacking energy: -26.606 Base-Backbone interact. energy: 0.407 local terms energy: -36.698825 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.860 flat angles C4'-P-C4' energy: -7.359 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -6.029 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -113.413954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.413954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.650221 (E_RNA) where: Base-Base interactions energy: -63.028 where: short stacking energy: -22.642 Base-Backbone interact. energy: -0.002 local terms energy: -30.620259 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -2.498 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: -19.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -102.318038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.318038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.642498 (E_RNA) where: Base-Base interactions energy: -58.965 where: short stacking energy: -26.237 Base-Backbone interact. energy: -0.018 local terms energy: -28.659177 where: bonds (distance) C4'-P energy: -2.840 bonds (distance) P-C4' energy: -6.290 flat angles C4'-P-C4' energy: -8.370 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: -4.805 Dist. restrs. and SS energy: -14.676 (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: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -128.992258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.992258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.392258 (E_RNA) where: Base-Base interactions energy: -72.546 where: short stacking energy: -28.629 Base-Backbone interact. energy: -0.551 local terms energy: -34.294967 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -4.845 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -7.047 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -132.052020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.052020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.452020 (E_RNA) where: Base-Base interactions energy: -69.624 where: short stacking energy: -32.028 Base-Backbone interact. energy: -1.017 local terms energy: -39.811384 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.003 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: -8.340 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -127.394774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.394774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.794774 (E_RNA) where: Base-Base interactions energy: -71.765 where: short stacking energy: -27.509 Base-Backbone interact. energy: -0.710 local terms energy: -33.320376 where: bonds (distance) C4'-P energy: -5.857 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -8.090 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -6.175 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -120.817086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.817086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.110928 (E_RNA) where: Base-Base interactions energy: -67.675 where: short stacking energy: -31.659 Base-Backbone interact. energy: -0.008 local terms energy: -33.427434 where: bonds (distance) C4'-P energy: -5.973 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -7.397 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: -5.972 Dist. restrs. and SS energy: -19.706 (S_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: 155 Temperature: 1.100000 Total energy: -118.722403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.722403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.122403 (E_RNA) where: Base-Base interactions energy: -63.379 where: short stacking energy: -29.206 Base-Backbone interact. energy: -0.015 local terms energy: -33.728600 where: bonds (distance) C4'-P energy: -6.830 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -8.451 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -114.722567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.722567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.122567 (E_RNA) where: Base-Base interactions energy: -64.446 where: short stacking energy: -24.872 Base-Backbone interact. energy: -0.021 local terms energy: -28.655144 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -7.227 flat angles C4'-P-C4' energy: -6.399 flat angles P-C4'-P energy: 0.355 tors. eta vs tors. theta energy: -8.322 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -117.934665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.934665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.334665 (E_RNA) where: Base-Base interactions energy: -67.192 where: short stacking energy: -32.988 Base-Backbone interact. energy: -0.239 local terms energy: -28.903473 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -6.322 flat angles P-C4'-P energy: -0.984 tors. eta vs tors. theta energy: -5.824 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -115.577411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.577411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.795355 (E_RNA) where: Base-Base interactions energy: -67.076 where: short stacking energy: -22.940 Base-Backbone interact. energy: -0.689 local terms energy: -28.030213 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -7.392 flat angles C4'-P-C4' energy: -5.112 flat angles P-C4'-P energy: -0.449 tors. eta vs tors. theta energy: -7.224 Dist. restrs. and SS energy: -19.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -113.535009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.535009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.743222 (E_RNA) where: Base-Base interactions energy: -62.517 where: short stacking energy: -30.279 Base-Backbone interact. energy: -0.002 local terms energy: -31.224640 where: bonds (distance) C4'-P energy: -5.584 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -6.028 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -7.482 Dist. restrs. and SS energy: -19.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -114.086611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.086611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.313155 (E_RNA) where: Base-Base interactions energy: -62.597 where: short stacking energy: -29.426 Base-Backbone interact. energy: -0.000 local terms energy: -31.715831 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -7.524 flat angles C4'-P-C4' energy: -6.993 flat angles P-C4'-P energy: -5.017 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: -19.773 (S_DIST_RNA) chem. 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: -127.343643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.343643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.743643 (E_RNA) where: Base-Base interactions energy: -70.484 where: short stacking energy: -30.985 Base-Backbone interact. energy: -0.002 local terms energy: -35.258288 where: bonds (distance) C4'-P energy: -7.187 bonds (distance) P-C4' energy: -7.385 flat angles C4'-P-C4' energy: -6.417 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: -21.600 (S_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: 156 Temperature: 0.950000 Total energy: -126.365068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.365068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.765068 (E_RNA) where: Base-Base interactions energy: -72.833 where: short stacking energy: -27.922 Base-Backbone interact. energy: -0.003 local terms energy: -31.928907 where: bonds (distance) C4'-P energy: -5.013 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -8.196 flat angles P-C4'-P energy: -3.536 tors. eta vs tors. theta energy: -7.234 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -123.628407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.628407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.028407 (E_RNA) where: Base-Base interactions energy: -71.789 where: short stacking energy: -33.387 Base-Backbone interact. energy: 0.304 local terms energy: -30.543287 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -4.639 flat angles C4'-P-C4' energy: -5.974 flat angles P-C4'-P energy: -4.452 tors. eta vs tors. theta energy: -6.665 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -121.916278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.916278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.120161 (E_RNA) where: Base-Base interactions energy: -67.517 where: short stacking energy: -28.501 Base-Backbone interact. energy: -0.057 local terms energy: -34.546272 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.950 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -5.922 Dist. restrs. and SS energy: -19.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -119.742299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.742299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.027552 (E_RNA) where: Base-Base interactions energy: -67.816 where: short stacking energy: -18.612 Base-Backbone interact. energy: -0.001 local terms energy: -32.210678 where: bonds (distance) C4'-P energy: -7.811 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -5.201 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: -5.061 Dist. restrs. and SS energy: -19.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -124.175927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.175927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.575927 (E_RNA) where: Base-Base interactions energy: -69.606 where: short stacking energy: -33.633 Base-Backbone interact. energy: -0.637 local terms energy: -32.333044 where: bonds (distance) C4'-P energy: -6.346 bonds (distance) P-C4' energy: -7.496 flat angles C4'-P-C4' energy: -5.886 flat angles P-C4'-P energy: -3.963 tors. eta vs tors. theta energy: -8.642 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -115.811074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.811074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.211074 (E_RNA) where: Base-Base interactions energy: -60.285 where: short stacking energy: -26.037 Base-Backbone interact. energy: 0.312 local terms energy: -34.238671 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -7.487 flat angles P-C4'-P energy: -3.417 tors. eta vs tors. theta energy: -7.232 Dist. restrs. and SS energy: -21.600 (S_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: 156 Temperature: 1.250000 Total energy: -117.942072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.942072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.342072 (E_RNA) where: Base-Base interactions energy: -65.138 where: short stacking energy: -25.773 Base-Backbone interact. energy: 0.312 local terms energy: -31.516425 where: bonds (distance) C4'-P energy: -5.547 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -6.617 flat angles P-C4'-P energy: -4.335 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -109.025872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.025872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.425872 (E_RNA) where: Base-Base interactions energy: -60.504 where: short stacking energy: -20.692 Base-Backbone interact. energy: -0.172 local terms energy: -26.750137 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -6.378 flat angles P-C4'-P energy: -3.957 tors. eta vs tors. theta energy: -0.063 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -106.820626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.820626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.194620 (E_RNA) where: Base-Base interactions energy: -57.573 where: short stacking energy: -25.959 Base-Backbone interact. energy: -0.020 local terms energy: -31.601801 where: bonds (distance) C4'-P energy: -6.454 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -6.654 flat angles P-C4'-P energy: -3.514 tors. eta vs tors. theta energy: -5.639 Dist. restrs. and SS energy: -17.626 (S_DIST_RNA) chem. 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: -129.084882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.084882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.484882 (E_RNA) where: Base-Base interactions energy: -75.284 where: short stacking energy: -21.980 Base-Backbone interact. energy: -0.401 local terms energy: -31.799692 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.520 flat angles P-C4'-P energy: -3.349 tors. eta vs tors. theta energy: -4.733 Dist. restrs. and SS energy: -21.600 (S_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: 157 Temperature: 0.950000 Total energy: -125.322306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.322306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.722306 (E_RNA) where: Base-Base interactions energy: -68.784 where: short stacking energy: -32.807 Base-Backbone interact. energy: -1.175 local terms energy: -33.762734 where: bonds (distance) C4'-P energy: -5.960 bonds (distance) P-C4' energy: -7.999 flat angles C4'-P-C4' energy: -7.904 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -6.007 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -122.321350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.321350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.721350 (E_RNA) where: Base-Base interactions energy: -68.887 where: short stacking energy: -27.114 Base-Backbone interact. energy: -0.001 local terms energy: -31.832897 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -7.231 flat angles C4'-P-C4' energy: -8.439 flat angles P-C4'-P energy: -2.433 tors. eta vs tors. theta energy: -5.848 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -125.111933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.111933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.511933 (E_RNA) where: Base-Base interactions energy: -71.250 where: short stacking energy: -34.617 Base-Backbone interact. energy: -0.156 local terms energy: -32.106083 where: bonds (distance) C4'-P energy: -4.193 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.385 flat angles P-C4'-P energy: -4.365 tors. eta vs tors. theta energy: -7.501 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -127.567427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.567427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.967427 (E_RNA) where: Base-Base interactions energy: -71.304 where: short stacking energy: -32.844 Base-Backbone interact. energy: -1.053 local terms energy: -33.609839 where: bonds (distance) C4'-P energy: -4.454 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -8.477 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -6.958 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -125.047420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.047420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.447420 (E_RNA) where: Base-Base interactions energy: -73.086 where: short stacking energy: -28.861 Base-Backbone interact. energy: -0.361 local terms energy: -30.000402 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -7.674 flat angles C4'-P-C4' energy: -5.095 flat angles P-C4'-P energy: -0.684 tors. eta vs tors. theta energy: -8.314 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -119.613598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.613598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.013598 (E_RNA) where: Base-Base interactions energy: -66.484 where: short stacking energy: -30.490 Base-Backbone interact. energy: -0.008 local terms energy: -31.521323 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -6.941 flat angles P-C4'-P energy: -2.033 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: -21.600 (S_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: 157 Temperature: 1.250000 Total energy: -120.122894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.122894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.324471 (E_RNA) where: Base-Base interactions energy: -68.328 where: short stacking energy: -28.833 Base-Backbone interact. energy: -0.001 local terms energy: -31.996206 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -5.151 flat angles P-C4'-P energy: -3.361 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: -19.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -110.096453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.096453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.467667 (E_RNA) where: Base-Base interactions energy: -61.963 where: short stacking energy: -28.063 Base-Backbone interact. energy: -0.042 local terms energy: -28.462431 where: bonds (distance) C4'-P energy: -4.189 bonds (distance) P-C4' energy: -6.054 flat angles C4'-P-C4' energy: -7.414 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: -19.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -113.573537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.573537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.973537 (E_RNA) where: Base-Base interactions energy: -66.706 where: short stacking energy: -25.464 Base-Backbone interact. energy: -0.090 local terms energy: -25.177583 where: bonds (distance) C4'-P energy: -4.852 bonds (distance) P-C4' energy: -6.586 flat angles C4'-P-C4' energy: -8.081 flat angles P-C4'-P energy: -2.278 tors. eta vs tors. theta energy: -3.381 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -126.494489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.494489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.894489 (E_RNA) where: Base-Base interactions energy: -69.599 where: short stacking energy: -31.255 Base-Backbone interact. energy: -0.001 local terms energy: -35.294473 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -7.898 flat angles P-C4'-P energy: -3.166 tors. eta vs tors. theta energy: -7.360 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -126.853201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.853201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.253201 (E_RNA) where: Base-Base interactions energy: -72.240 where: short stacking energy: -29.711 Base-Backbone interact. energy: -0.001 local terms energy: -33.012673 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.600 flat angles C4'-P-C4' energy: -6.203 flat angles P-C4'-P energy: -3.087 tors. eta vs tors. theta energy: -7.719 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -125.998764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.998764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.398764 (E_RNA) where: Base-Base interactions energy: -71.633 where: short stacking energy: -33.601 Base-Backbone interact. energy: -0.002 local terms energy: -32.763235 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -5.640 flat angles C4'-P-C4' energy: -7.857 flat angles P-C4'-P energy: -4.014 tors. eta vs tors. theta energy: -7.291 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -122.309748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.309748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.709748 (E_RNA) where: Base-Base interactions energy: -69.216 where: short stacking energy: -28.186 Base-Backbone interact. energy: -0.857 local terms energy: -30.636067 where: bonds (distance) C4'-P energy: -7.438 bonds (distance) P-C4' energy: -6.656 flat angles C4'-P-C4' energy: -5.102 flat angles P-C4'-P energy: -5.218 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -121.865889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.865889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.265889 (E_RNA) where: Base-Base interactions energy: -68.152 where: short stacking energy: -29.244 Base-Backbone interact. energy: -0.689 local terms energy: -31.424847 where: bonds (distance) C4'-P energy: -7.579 bonds (distance) P-C4' energy: -5.236 flat angles C4'-P-C4' energy: -6.174 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -117.444512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.444512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.663068 (E_RNA) where: Base-Base interactions energy: -66.618 where: short stacking energy: -29.367 Base-Backbone interact. energy: -0.001 local terms energy: -31.044445 where: bonds (distance) C4'-P energy: -5.989 bonds (distance) P-C4' energy: -7.140 flat angles C4'-P-C4' energy: -4.704 flat angles P-C4'-P energy: -5.191 tors. eta vs tors. theta energy: -8.020 Dist. restrs. and SS energy: -19.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -122.785762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.785762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.185762 (E_RNA) where: Base-Base interactions energy: -67.061 where: short stacking energy: -26.730 Base-Backbone interact. energy: -1.487 local terms energy: -32.637257 where: bonds (distance) C4'-P energy: -6.184 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -6.043 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: -6.976 Dist. restrs. and SS energy: -21.600 (S_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: 158 Temperature: 1.250000 Total energy: -116.599551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.599551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.999551 (E_RNA) where: Base-Base interactions energy: -65.816 where: short stacking energy: -28.094 Base-Backbone interact. energy: -1.230 local terms energy: -27.953858 where: bonds (distance) C4'-P energy: -6.728 bonds (distance) P-C4' energy: -4.339 flat angles C4'-P-C4' energy: -7.774 flat angles P-C4'-P energy: -3.392 tors. eta vs tors. theta energy: -5.720 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -120.781114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.781114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.181114 (E_RNA) where: Base-Base interactions energy: -74.488 where: short stacking energy: -26.970 Base-Backbone interact. energy: 0.151 local terms energy: -24.843578 where: bonds (distance) C4'-P energy: -4.882 bonds (distance) P-C4' energy: -8.281 flat angles C4'-P-C4' energy: -4.437 flat angles P-C4'-P energy: -3.277 tors. eta vs tors. theta energy: -3.967 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -117.779159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.779159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.179159 (E_RNA) where: Base-Base interactions energy: -68.327 where: short stacking energy: -32.163 Base-Backbone interact. energy: -0.000 local terms energy: -27.851795 where: bonds (distance) C4'-P energy: -4.931 bonds (distance) P-C4' energy: -6.370 flat angles C4'-P-C4' energy: -6.800 flat angles P-C4'-P energy: -1.759 tors. eta vs tors. theta energy: -7.992 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -123.345335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.345335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.745335 (E_RNA) where: Base-Base interactions energy: -67.306 where: short stacking energy: -30.196 Base-Backbone interact. energy: -0.841 local terms energy: -33.598245 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -5.384 flat angles C4'-P-C4' energy: -8.934 flat angles P-C4'-P energy: -3.449 tors. eta vs tors. theta energy: -7.691 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -124.267175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.267175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.667175 (E_RNA) where: Base-Base interactions energy: -68.412 where: short stacking energy: -23.755 Base-Backbone interact. energy: -0.001 local terms energy: -34.254505 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -5.779 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -6.032 Dist. restrs. and SS energy: -21.600 (S_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: 159 Temperature: 1.000000 Total energy: -124.257702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.257702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.657702 (E_RNA) where: Base-Base interactions energy: -67.480 where: short stacking energy: -31.257 Base-Backbone interact. energy: -0.513 local terms energy: -34.664458 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -7.321 flat angles C4'-P-C4' energy: -6.314 flat angles P-C4'-P energy: -3.805 tors. eta vs tors. theta energy: -9.230 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -123.683054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.683054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.083054 (E_RNA) where: Base-Base interactions energy: -69.622 where: short stacking energy: -27.563 Base-Backbone interact. energy: -0.156 local terms energy: -32.305256 where: bonds (distance) C4'-P energy: -5.883 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -8.126 flat angles P-C4'-P energy: -5.630 tors. eta vs tors. theta energy: -5.376 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -124.086009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.086009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.486009 (E_RNA) where: Base-Base interactions energy: -69.449 where: short stacking energy: -30.617 Base-Backbone interact. energy: -1.181 local terms energy: -31.856490 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -6.998 flat angles C4'-P-C4' energy: -7.695 flat angles P-C4'-P energy: -1.852 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -117.942427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.942427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.342427 (E_RNA) where: Base-Base interactions energy: -67.802 where: short stacking energy: -26.045 Base-Backbone interact. energy: -0.004 local terms energy: -28.535963 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -6.033 flat angles C4'-P-C4' energy: -3.927 flat angles P-C4'-P energy: -3.533 tors. eta vs tors. theta energy: -6.316 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -118.885429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.885429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.285429 (E_RNA) where: Base-Base interactions energy: -65.807 where: short stacking energy: -28.137 Base-Backbone interact. energy: -0.126 local terms energy: -31.352614 where: bonds (distance) C4'-P energy: -6.132 bonds (distance) P-C4' energy: -7.802 flat angles C4'-P-C4' energy: -7.557 flat angles P-C4'-P energy: -3.652 tors. eta vs tors. theta energy: -6.209 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -115.960399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.960399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.360399 (E_RNA) where: Base-Base interactions energy: -72.535 where: short stacking energy: -29.789 Base-Backbone interact. energy: -0.001 local terms energy: -21.824530 where: bonds (distance) C4'-P energy: -5.650 bonds (distance) P-C4' energy: -2.998 flat angles C4'-P-C4' energy: -6.032 flat angles P-C4'-P energy: -3.030 tors. eta vs tors. theta energy: -4.115 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -114.177069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.177069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.577069 (E_RNA) where: Base-Base interactions energy: -63.884 where: short stacking energy: -22.797 Base-Backbone interact. energy: -0.051 local terms energy: -28.641700 where: bonds (distance) C4'-P energy: -6.337 bonds (distance) P-C4' energy: -6.132 flat angles C4'-P-C4' energy: -6.007 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -113.411269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.411269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.482244 (E_RNA) where: Base-Base interactions energy: -64.078 where: short stacking energy: -34.753 Base-Backbone interact. energy: -0.015 local terms energy: -34.388922 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -7.555 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: -14.929 (S_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: 160 Temperature: 0.900000 Total energy: -132.015066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.015066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.415066 (E_RNA) where: Base-Base interactions energy: -74.183 where: short stacking energy: -34.580 Base-Backbone interact. energy: -0.721 local terms energy: -35.510949 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -8.235 flat angles P-C4'-P energy: -5.646 tors. eta vs tors. theta energy: -5.460 Dist. restrs. and SS energy: -21.600 (S_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: 160 Temperature: 0.950000 Total energy: -129.499480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.499480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.899480 (E_RNA) where: Base-Base interactions energy: -71.346 where: short stacking energy: -27.209 Base-Backbone interact. energy: -0.001 local terms energy: -36.552533 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -8.122 flat angles C4'-P-C4' energy: -8.009 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -7.790 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -124.356227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.356227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.756227 (E_RNA) where: Base-Base interactions energy: -73.776 where: short stacking energy: -29.997 Base-Backbone interact. energy: -0.001 local terms energy: -28.979724 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -5.464 flat angles C4'-P-C4' energy: -7.366 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -4.068 Dist. restrs. and SS energy: -21.600 (S_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: 160 Temperature: 1.050000 Total energy: -127.342542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.342542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.742542 (E_RNA) where: Base-Base interactions energy: -73.480 where: short stacking energy: -29.441 Base-Backbone interact. energy: -1.056 local terms energy: -31.206139 where: bonds (distance) C4'-P energy: -5.465 bonds (distance) P-C4' energy: -8.364 flat angles C4'-P-C4' energy: -6.021 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -124.346996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.346996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.746996 (E_RNA) where: Base-Base interactions energy: -74.130 where: short stacking energy: -25.368 Base-Backbone interact. energy: -0.285 local terms energy: -28.331665 where: bonds (distance) C4'-P energy: -7.709 bonds (distance) P-C4' energy: -4.802 flat angles C4'-P-C4' energy: -7.137 flat angles P-C4'-P energy: -5.057 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -118.135497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.135497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.535497 (E_RNA) where: Base-Base interactions energy: -66.067 where: short stacking energy: -23.685 Base-Backbone interact. energy: -0.498 local terms energy: -29.970614 where: bonds (distance) C4'-P energy: -7.204 bonds (distance) P-C4' energy: -7.481 flat angles C4'-P-C4' energy: -8.127 flat angles P-C4'-P energy: -2.593 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -119.214525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.214525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.614525 (E_RNA) where: Base-Base interactions energy: -65.570 where: short stacking energy: -24.258 Base-Backbone interact. energy: -0.013 local terms energy: -32.031879 where: bonds (distance) C4'-P energy: -5.581 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -6.940 flat angles P-C4'-P energy: -4.560 tors. eta vs tors. theta energy: -7.385 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -112.221812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.221812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.621812 (E_RNA) where: Base-Base interactions energy: -58.825 where: short stacking energy: -25.392 Base-Backbone interact. energy: -0.000 local terms energy: -31.796722 where: bonds (distance) C4'-P energy: -6.301 bonds (distance) P-C4' energy: -5.352 flat angles C4'-P-C4' energy: -7.831 flat angles P-C4'-P energy: -5.714 tors. eta vs tors. theta energy: -6.598 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -114.238453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.238453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.477130 (E_RNA) where: Base-Base interactions energy: -61.523 where: short stacking energy: -23.155 Base-Backbone interact. energy: -0.004 local terms energy: -32.949870 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -7.307 flat angles P-C4'-P energy: -2.424 tors. eta vs tors. theta energy: -6.095 Dist. restrs. and SS energy: -19.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -103.807261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.807261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.442350 (E_RNA) where: Base-Base interactions energy: -57.807 where: short stacking energy: -31.392 Base-Backbone interact. energy: -0.000 local terms energy: -26.635077 where: bonds (distance) C4'-P energy: -7.273 bonds (distance) P-C4' energy: -6.529 flat angles C4'-P-C4' energy: -7.555 flat angles P-C4'-P energy: -2.609 tors. eta vs tors. theta energy: -2.668 Dist. restrs. and SS energy: -19.365 (S_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: 161 Temperature: 0.900000 Total energy: -128.129703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.129703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.529703 (E_RNA) where: Base-Base interactions energy: -69.126 where: short stacking energy: -28.811 Base-Backbone interact. energy: -0.026 local terms energy: -37.377389 where: bonds (distance) C4'-P energy: -5.787 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.900 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -8.243 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -127.450333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.450333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.850333 (E_RNA) where: Base-Base interactions energy: -70.527 where: short stacking energy: -34.241 Base-Backbone interact. energy: -0.872 local terms energy: -34.450682 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -6.886 flat angles C4'-P-C4' energy: -8.634 flat angles P-C4'-P energy: -3.941 tors. eta vs tors. theta energy: -7.791 Dist. restrs. and SS energy: -21.600 (S_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: 161 Temperature: 1.000000 Total energy: -127.931673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.931673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.331673 (E_RNA) where: Base-Base interactions energy: -73.469 where: short stacking energy: -31.713 Base-Backbone interact. energy: -0.000 local terms energy: -32.862729 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -7.796 flat angles C4'-P-C4' energy: -7.629 flat angles P-C4'-P energy: -3.120 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -128.046198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.046198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.446198 (E_RNA) where: Base-Base interactions energy: -73.222 where: short stacking energy: -29.031 Base-Backbone interact. energy: -0.001 local terms energy: -33.223534 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -7.792 flat angles C4'-P-C4' energy: -5.450 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: -4.977 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -125.940564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.940564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.340564 (E_RNA) where: Base-Base interactions energy: -71.269 where: short stacking energy: -27.873 Base-Backbone interact. energy: -0.002 local terms energy: -33.070327 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -5.395 flat angles P-C4'-P energy: -4.308 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -120.027837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.027837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.427837 (E_RNA) where: Base-Base interactions energy: -66.368 where: short stacking energy: -30.959 Base-Backbone interact. energy: -0.611 local terms energy: -31.449346 where: bonds (distance) C4'-P energy: -5.059 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -4.431 flat angles P-C4'-P energy: -5.941 tors. eta vs tors. theta energy: -7.854 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -119.994214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.994214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.394214 (E_RNA) where: Base-Base interactions energy: -64.877 where: short stacking energy: -30.749 Base-Backbone interact. energy: -0.004 local terms energy: -33.512355 where: bonds (distance) C4'-P energy: -6.664 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -7.223 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -6.234 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -113.500049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.500049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.900049 (E_RNA) where: Base-Base interactions energy: -57.359 where: short stacking energy: -23.519 Base-Backbone interact. energy: -0.874 local terms energy: -33.667531 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.534 flat angles C4'-P-C4' energy: -8.289 flat angles P-C4'-P energy: -4.812 tors. eta vs tors. theta energy: -4.629 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -106.061826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.061826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.461826 (E_RNA) where: Base-Base interactions energy: -55.209 where: short stacking energy: -22.199 Base-Backbone interact. energy: -0.000 local terms energy: -29.252256 where: bonds (distance) C4'-P energy: -5.526 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -8.545 flat angles P-C4'-P energy: -2.579 tors. eta vs tors. theta energy: -4.561 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -105.590560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.590560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.813990 (E_RNA) where: Base-Base interactions energy: -59.299 where: short stacking energy: -25.036 Base-Backbone interact. energy: -0.000 local terms energy: -28.514513 where: bonds (distance) C4'-P energy: -1.510 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -8.482 flat angles P-C4'-P energy: -2.413 tors. eta vs tors. theta energy: -8.322 Dist. restrs. and SS energy: -17.777 (S_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: 162 Temperature: 0.900000 Total energy: -130.099857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.099857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.499857 (E_RNA) where: Base-Base interactions energy: -70.572 where: short stacking energy: -30.640 Base-Backbone interact. energy: -0.000 local terms energy: -37.927224 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -8.580 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -126.993723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.993723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.393723 (E_RNA) where: Base-Base interactions energy: -76.887 where: short stacking energy: -29.973 Base-Backbone interact. energy: -0.000 local terms energy: -28.507121 where: bonds (distance) C4'-P energy: -6.930 bonds (distance) P-C4' energy: -7.634 flat angles C4'-P-C4' energy: -6.125 flat angles P-C4'-P energy: -3.879 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -124.542964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.542964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.942964 (E_RNA) where: Base-Base interactions energy: -67.930 where: short stacking energy: -27.562 Base-Backbone interact. energy: -0.004 local terms energy: -35.009132 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.130 flat angles P-C4'-P energy: -4.674 tors. eta vs tors. theta energy: -4.752 Dist. restrs. and SS energy: -21.600 (S_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: 162 Temperature: 1.050000 Total energy: -126.774639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.774639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.174639 (E_RNA) where: Base-Base interactions energy: -71.704 where: short stacking energy: -33.580 Base-Backbone interact. energy: -0.212 local terms energy: -33.257948 where: bonds (distance) C4'-P energy: -4.136 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -8.419 flat angles P-C4'-P energy: -4.092 tors. eta vs tors. theta energy: -8.919 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -124.829560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.829560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.229560 (E_RNA) where: Base-Base interactions energy: -68.240 where: short stacking energy: -33.285 Base-Backbone interact. energy: -0.002 local terms energy: -34.988237 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -7.794 flat angles C4'-P-C4' energy: -7.910 flat angles P-C4'-P energy: -2.730 tors. eta vs tors. theta energy: -8.959 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -123.338711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.338711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.738711 (E_RNA) where: Base-Base interactions energy: -69.415 where: short stacking energy: -26.095 Base-Backbone interact. energy: -0.000 local terms energy: -32.324050 where: bonds (distance) C4'-P energy: -7.426 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -6.047 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -115.901695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.901695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.136110 (E_RNA) where: Base-Base interactions energy: -61.603 where: short stacking energy: -29.405 Base-Backbone interact. energy: -0.021 local terms energy: -34.511698 where: bonds (distance) C4'-P energy: -5.109 bonds (distance) P-C4' energy: -7.538 flat angles C4'-P-C4' energy: -8.931 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: -7.034 Dist. restrs. and SS energy: -19.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -115.280254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.280254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.680254 (E_RNA) where: Base-Base interactions energy: -62.889 where: short stacking energy: -28.574 Base-Backbone interact. energy: -0.000 local terms energy: -30.790858 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -5.972 flat angles P-C4'-P energy: -3.614 tors. eta vs tors. theta energy: -6.246 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -115.519011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.519011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.919011 (E_RNA) where: Base-Base interactions energy: -65.026 where: short stacking energy: -28.603 Base-Backbone interact. energy: -0.610 local terms energy: -28.283507 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -7.115 flat angles C4'-P-C4' energy: -4.512 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: -4.614 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -112.633749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.633749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.033749 (E_RNA) where: Base-Base interactions energy: -57.946 where: short stacking energy: -23.836 Base-Backbone interact. energy: -0.000 local terms energy: -33.087733 where: bonds (distance) C4'-P energy: -6.653 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -7.072 flat angles P-C4'-P energy: -2.276 tors. eta vs tors. theta energy: -8.432 Dist. restrs. and SS energy: -21.600 (S_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: 163 Temperature: 0.900000 Total energy: -127.133027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.133027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.533027 (E_RNA) where: Base-Base interactions energy: -72.371 where: short stacking energy: -32.618 Base-Backbone interact. energy: -0.000 local terms energy: -33.161476 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -7.601 flat angles P-C4'-P energy: -3.944 tors. eta vs tors. theta energy: -5.350 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -121.785779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.785779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.185779 (E_RNA) where: Base-Base interactions energy: -63.636 where: short stacking energy: -27.206 Base-Backbone interact. energy: -1.017 local terms energy: -35.532471 where: bonds (distance) C4'-P energy: -8.590 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -6.624 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -7.508 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -123.762787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.762787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.090591 (E_RNA) where: Base-Base interactions energy: -69.635 where: short stacking energy: -32.323 Base-Backbone interact. energy: -0.000 local terms energy: -36.455513 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -6.861 flat angles C4'-P-C4' energy: -9.532 flat angles P-C4'-P energy: -2.854 tors. eta vs tors. theta energy: -8.421 Dist. restrs. and SS energy: -17.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -123.281904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.281904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.681904 (E_RNA) where: Base-Base interactions energy: -70.311 where: short stacking energy: -30.760 Base-Backbone interact. energy: -0.000 local terms energy: -31.371220 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -7.775 flat angles C4'-P-C4' energy: -8.430 flat angles P-C4'-P energy: -3.942 tors. eta vs tors. theta energy: -3.381 Dist. restrs. and SS energy: -21.600 (S_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: 163 Temperature: 1.100000 Total energy: -123.659416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.659416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.059416 (E_RNA) where: Base-Base interactions energy: -63.833 where: short stacking energy: -30.669 Base-Backbone interact. energy: -0.841 local terms energy: -37.385689 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -7.757 flat angles C4'-P-C4' energy: -7.274 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -6.833 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -120.333491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.333491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.752274 (E_RNA) where: Base-Base interactions energy: -62.369 where: short stacking energy: -29.420 Base-Backbone interact. energy: -0.000 local terms energy: -38.382772 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -8.445 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: -19.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -109.685469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.685469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.085469 (E_RNA) where: Base-Base interactions energy: -62.449 where: short stacking energy: -20.982 Base-Backbone interact. energy: 0.293 local terms energy: -25.929310 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -3.071 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: -2.490 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -111.867206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.867206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.926426 (E_RNA) where: Base-Base interactions energy: -64.134 where: short stacking energy: -24.917 Base-Backbone interact. energy: -0.000 local terms energy: -29.792246 where: bonds (distance) C4'-P energy: -6.930 bonds (distance) P-C4' energy: -7.556 flat angles C4'-P-C4' energy: -7.132 flat angles P-C4'-P energy: -1.167 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: -17.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -113.370882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.370882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.770882 (E_RNA) where: Base-Base interactions energy: -65.630 where: short stacking energy: -32.062 Base-Backbone interact. energy: -0.577 local terms energy: -25.563467 where: bonds (distance) C4'-P energy: -1.304 bonds (distance) P-C4' energy: -3.014 flat angles C4'-P-C4' energy: -6.614 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -111.164772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.164772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.446680 (E_RNA) where: Base-Base interactions energy: -62.957 where: short stacking energy: -31.310 Base-Backbone interact. energy: -0.000 local terms energy: -28.490135 where: bonds (distance) C4'-P energy: -4.719 bonds (distance) P-C4' energy: -5.635 flat angles C4'-P-C4' energy: -6.696 flat angles P-C4'-P energy: -3.773 tors. eta vs tors. theta energy: -7.667 Dist. restrs. and SS energy: -19.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -128.011829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.011829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.267065 (E_RNA) where: Base-Base interactions energy: -74.543 where: short stacking energy: -30.355 Base-Backbone interact. energy: -0.042 local terms energy: -33.682536 where: bonds (distance) C4'-P energy: -6.925 bonds (distance) P-C4' energy: -7.699 flat angles C4'-P-C4' energy: -7.145 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -5.080 Dist. restrs. and SS energy: -19.745 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -123.787083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.787083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.187083 (E_RNA) where: Base-Base interactions energy: -67.732 where: short stacking energy: -27.103 Base-Backbone interact. energy: -0.003 local terms energy: -34.452508 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -7.118 flat angles C4'-P-C4' energy: -9.388 flat angles P-C4'-P energy: -2.219 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -123.896467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.896467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.569711 (E_RNA) where: Base-Base interactions energy: -69.988 where: short stacking energy: -35.296 Base-Backbone interact. energy: -0.001 local terms energy: -36.580983 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -9.334 flat angles C4'-P-C4' energy: -8.116 flat angles P-C4'-P energy: -3.867 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: -17.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -122.477609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.477609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.877609 (E_RNA) where: Base-Base interactions energy: -67.387 where: short stacking energy: -30.791 Base-Backbone interact. energy: -0.001 local terms energy: -33.488644 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.402 flat angles P-C4'-P energy: -3.279 tors. eta vs tors. theta energy: -5.464 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -117.165118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.165118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.565118 (E_RNA) where: Base-Base interactions energy: -64.532 where: short stacking energy: -26.724 Base-Backbone interact. energy: -0.599 local terms energy: -30.434055 where: bonds (distance) C4'-P energy: -6.541 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -6.523 flat angles P-C4'-P energy: -2.744 tors. eta vs tors. theta energy: -6.356 Dist. restrs. and SS energy: -21.600 (S_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: 164 Temperature: 1.150000 Total energy: -124.534995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.534995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.934995 (E_RNA) where: Base-Base interactions energy: -65.808 where: short stacking energy: -31.390 Base-Backbone interact. energy: -0.001 local terms energy: -37.125459 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -7.963 flat angles P-C4'-P energy: -3.954 tors. eta vs tors. theta energy: -8.397 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -116.488645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.488645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.888645 (E_RNA) where: Base-Base interactions energy: -65.910 where: short stacking energy: -31.796 Base-Backbone interact. energy: -1.052 local terms energy: -27.926723 where: bonds (distance) C4'-P energy: -6.247 bonds (distance) P-C4' energy: -5.763 flat angles C4'-P-C4' energy: -7.529 flat angles P-C4'-P energy: -3.316 tors. eta vs tors. theta energy: -5.072 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -108.210907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.210907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.610907 (E_RNA) where: Base-Base interactions energy: -65.212 where: short stacking energy: -24.362 Base-Backbone interact. energy: -0.006 local terms energy: -21.392750 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -1.371 flat angles C4'-P-C4' energy: -6.022 flat angles P-C4'-P energy: -2.662 tors. eta vs tors. theta energy: -4.302 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -117.533320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.533320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.933320 (E_RNA) where: Base-Base interactions energy: -65.394 where: short stacking energy: -28.717 Base-Backbone interact. energy: -0.257 local terms energy: -30.282295 where: bonds (distance) C4'-P energy: -5.647 bonds (distance) P-C4' energy: -4.957 flat angles C4'-P-C4' energy: -9.168 flat angles P-C4'-P energy: -1.790 tors. eta vs tors. theta energy: -8.720 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -106.913804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.913804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.237152 (E_RNA) where: Base-Base interactions energy: -54.804 where: short stacking energy: -24.266 Base-Backbone interact. energy: -0.000 local terms energy: -32.433064 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -5.566 flat angles P-C4'-P energy: -2.776 tors. eta vs tors. theta energy: -8.023 Dist. restrs. and SS energy: -19.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -124.817177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.817177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.217177 (E_RNA) where: Base-Base interactions energy: -66.387 where: short stacking energy: -33.212 Base-Backbone interact. energy: -0.128 local terms energy: -36.702066 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -7.318 flat angles C4'-P-C4' energy: -9.006 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -6.411 Dist. restrs. and SS energy: -21.600 (S_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: 165 Temperature: 0.950000 Total energy: -128.090907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.090907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.490907 (E_RNA) where: Base-Base interactions energy: -72.559 where: short stacking energy: -33.262 Base-Backbone interact. energy: -0.841 local terms energy: -33.090207 where: bonds (distance) C4'-P energy: -5.261 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -8.585 flat angles P-C4'-P energy: -3.781 tors. eta vs tors. theta energy: -7.019 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -123.919666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.919666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.319666 (E_RNA) where: Base-Base interactions energy: -68.374 where: short stacking energy: -31.955 Base-Backbone interact. energy: -0.014 local terms energy: -33.931649 where: bonds (distance) C4'-P energy: -6.478 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -8.236 flat angles P-C4'-P energy: -4.206 tors. eta vs tors. theta energy: -6.564 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -124.172179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.172179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.572179 (E_RNA) where: Base-Base interactions energy: -69.748 where: short stacking energy: -30.845 Base-Backbone interact. energy: -0.019 local terms energy: -32.804826 where: bonds (distance) C4'-P energy: -7.092 bonds (distance) P-C4' energy: -8.029 flat angles C4'-P-C4' energy: -7.077 flat angles P-C4'-P energy: -3.699 tors. eta vs tors. theta energy: -6.908 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -122.635143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.635143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.035143 (E_RNA) where: Base-Base interactions energy: -70.856 where: short stacking energy: -25.151 Base-Backbone interact. energy: 0.463 local terms energy: -30.642724 where: bonds (distance) C4'-P energy: -6.715 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -7.694 flat angles P-C4'-P energy: -6.103 tors. eta vs tors. theta energy: -2.643 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -126.843089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.843089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.243089 (E_RNA) where: Base-Base interactions energy: -72.060 where: short stacking energy: -33.589 Base-Backbone interact. energy: -0.002 local terms energy: -33.181109 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -7.466 flat angles C4'-P-C4' energy: -7.028 flat angles P-C4'-P energy: -4.270 tors. eta vs tors. theta energy: -5.496 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -123.174679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.174679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.410476 (E_RNA) where: Base-Base interactions energy: -68.412 where: short stacking energy: -33.475 Base-Backbone interact. energy: -0.394 local terms energy: -34.604396 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -6.867 flat angles C4'-P-C4' energy: -7.036 flat angles P-C4'-P energy: -3.930 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: -19.764 (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: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -116.397355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.397355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.537659 (E_RNA) where: Base-Base interactions energy: -64.592 where: short stacking energy: -32.951 Base-Backbone interact. energy: 0.829 local terms energy: -34.774169 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -7.650 flat angles C4'-P-C4' energy: -8.889 flat angles P-C4'-P energy: -2.935 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: -17.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -113.665831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.665831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.065831 (E_RNA) where: Base-Base interactions energy: -63.356 where: short stacking energy: -17.387 Base-Backbone interact. energy: -0.804 local terms energy: -27.905538 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -7.419 flat angles C4'-P-C4' energy: -5.433 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -0.877 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -112.340689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.340689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.545186 (E_RNA) where: Base-Base interactions energy: -61.050 where: short stacking energy: -25.997 Base-Backbone interact. energy: -0.000 local terms energy: -31.494816 where: bonds (distance) C4'-P energy: -6.361 bonds (distance) P-C4' energy: -5.921 flat angles C4'-P-C4' energy: -7.865 flat angles P-C4'-P energy: -4.895 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: -19.796 (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: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -127.413270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.413270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.813270 (E_RNA) where: Base-Base interactions energy: -69.880 where: short stacking energy: -33.535 Base-Backbone interact. energy: -0.610 local terms energy: -35.323894 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -7.119 flat angles C4'-P-C4' energy: -8.678 flat angles P-C4'-P energy: -3.960 tors. eta vs tors. theta energy: -7.357 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -123.748507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.748507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.315541 (E_RNA) where: Base-Base interactions energy: -71.627 where: short stacking energy: -36.429 Base-Backbone interact. energy: -0.000 local terms energy: -34.688707 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -5.551 flat angles C4'-P-C4' energy: -7.803 flat angles P-C4'-P energy: -5.621 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: -17.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -123.468900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.468900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.720767 (E_RNA) where: Base-Base interactions energy: -69.419 where: short stacking energy: -31.271 Base-Backbone interact. energy: -0.001 local terms energy: -34.300310 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -7.004 flat angles P-C4'-P energy: -4.827 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: -19.748 (S_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: 166 Temperature: 1.050000 Total energy: -124.042045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.042045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.442045 (E_RNA) where: Base-Base interactions energy: -68.224 where: short stacking energy: -33.444 Base-Backbone interact. energy: -0.633 local terms energy: -33.584446 where: bonds (distance) C4'-P energy: -6.138 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -6.642 flat angles P-C4'-P energy: -5.197 tors. eta vs tors. theta energy: -8.728 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -126.859619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.859619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.259619 (E_RNA) where: Base-Base interactions energy: -70.703 where: short stacking energy: -33.385 Base-Backbone interact. energy: -0.001 local terms energy: -34.556247 where: bonds (distance) C4'-P energy: -8.192 bonds (distance) P-C4' energy: -6.256 flat angles C4'-P-C4' energy: -7.750 flat angles P-C4'-P energy: -4.844 tors. eta vs tors. theta energy: -7.515 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -121.950021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.950021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.350021 (E_RNA) where: Base-Base interactions energy: -67.835 where: short stacking energy: -32.905 Base-Backbone interact. energy: -0.000 local terms energy: -32.514756 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -6.770 flat angles P-C4'-P energy: -2.635 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -120.238784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.238784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.638784 (E_RNA) where: Base-Base interactions energy: -65.457 where: short stacking energy: -25.994 Base-Backbone interact. energy: -0.001 local terms energy: -33.181166 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -5.975 flat angles C4'-P-C4' energy: -8.075 flat angles P-C4'-P energy: -3.894 tors. eta vs tors. theta energy: -7.880 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -115.726013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.726013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.126013 (E_RNA) where: Base-Base interactions energy: -64.372 where: short stacking energy: -23.699 Base-Backbone interact. energy: -0.681 local terms energy: -29.073893 where: bonds (distance) C4'-P energy: -5.891 bonds (distance) P-C4' energy: -8.204 flat angles C4'-P-C4' energy: -7.555 flat angles P-C4'-P energy: -0.412 tors. eta vs tors. theta energy: -7.011 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -119.893262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.893262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.293262 (E_RNA) where: Base-Base interactions energy: -69.046 where: short stacking energy: -27.778 Base-Backbone interact. energy: -0.037 local terms energy: -29.210008 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -7.637 flat angles C4'-P-C4' energy: -7.225 flat angles P-C4'-P energy: -0.328 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -100.218664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.218664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.518806 (E_RNA) where: Base-Base interactions energy: -53.897 where: short stacking energy: -20.868 Base-Backbone interact. energy: -0.012 local terms energy: -26.609787 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -4.520 flat angles C4'-P-C4' energy: -3.443 flat angles P-C4'-P energy: -5.888 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: -19.700 (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: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -126.588907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.588907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.988907 (E_RNA) where: Base-Base interactions energy: -71.565 where: short stacking energy: -24.914 Base-Backbone interact. energy: -0.001 local terms energy: -33.423756 where: bonds (distance) C4'-P energy: -5.427 bonds (distance) P-C4' energy: -8.514 flat angles C4'-P-C4' energy: -6.908 flat angles P-C4'-P energy: -3.181 tors. eta vs tors. theta energy: -9.393 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -124.415066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.415066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.719242 (E_RNA) where: Base-Base interactions energy: -77.158 where: short stacking energy: -24.232 Base-Backbone interact. energy: -0.015 local terms energy: -31.546956 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -8.097 flat angles C4'-P-C4' energy: -7.524 flat angles P-C4'-P energy: -4.453 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: -15.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -123.695920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.695920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.095920 (E_RNA) where: Base-Base interactions energy: -67.227 where: short stacking energy: -28.095 Base-Backbone interact. energy: -0.907 local terms energy: -33.961576 where: bonds (distance) C4'-P energy: -5.337 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -8.079 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: -21.600 (S_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: 167 Temperature: 1.050000 Total energy: -123.866353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.866353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.266353 (E_RNA) where: Base-Base interactions energy: -71.569 where: short stacking energy: -28.711 Base-Backbone interact. energy: -0.000 local terms energy: -30.696791 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -9.120 flat angles C4'-P-C4' energy: -5.448 flat angles P-C4'-P energy: -3.689 tors. eta vs tors. theta energy: -5.137 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -125.694613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.694613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.094613 (E_RNA) where: Base-Base interactions energy: -69.279 where: short stacking energy: -29.665 Base-Backbone interact. energy: -1.054 local terms energy: -33.762034 where: bonds (distance) C4'-P energy: -5.891 bonds (distance) P-C4' energy: -7.928 flat angles C4'-P-C4' energy: -8.211 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -6.612 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -124.744515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.744515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.144515 (E_RNA) where: Base-Base interactions energy: -71.612 where: short stacking energy: -27.996 Base-Backbone interact. energy: 0.344 local terms energy: -31.876563 where: bonds (distance) C4'-P energy: -5.874 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -9.445 flat angles P-C4'-P energy: -3.380 tors. eta vs tors. theta energy: -4.544 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -120.564334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.564334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.964334 (E_RNA) where: Base-Base interactions energy: -65.178 where: short stacking energy: -24.815 Base-Backbone interact. energy: -0.289 local terms energy: -33.497046 where: bonds (distance) C4'-P energy: -6.395 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -7.933 flat angles P-C4'-P energy: -5.141 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -114.407867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.407867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.807867 (E_RNA) where: Base-Base interactions energy: -61.713 where: short stacking energy: -21.402 Base-Backbone interact. energy: -0.282 local terms energy: -30.812907 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -7.808 flat angles P-C4'-P energy: -1.717 tors. eta vs tors. theta energy: -4.847 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -114.863873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.863873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.263873 (E_RNA) where: Base-Base interactions energy: -65.290 where: short stacking energy: -27.465 Base-Backbone interact. energy: -0.027 local terms energy: -27.946448 where: bonds (distance) C4'-P energy: -5.184 bonds (distance) P-C4' energy: -7.150 flat angles C4'-P-C4' energy: -8.319 flat angles P-C4'-P energy: -0.646 tors. eta vs tors. theta energy: -6.648 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -117.915515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.915515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.315515 (E_RNA) where: Base-Base interactions energy: -64.784 where: short stacking energy: -27.522 Base-Backbone interact. energy: -0.000 local terms energy: -31.531177 where: bonds (distance) C4'-P energy: -5.978 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -6.232 flat angles P-C4'-P energy: -3.820 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -127.479856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.479856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.879856 (E_RNA) where: Base-Base interactions energy: -70.366 where: short stacking energy: -29.661 Base-Backbone interact. energy: 0.159 local terms energy: -35.673174 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -6.539 flat angles P-C4'-P energy: -6.434 tors. eta vs tors. theta energy: -7.514 Dist. restrs. and SS energy: -21.600 (S_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: 168 Temperature: 0.950000 Total energy: -126.479124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.479124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.879124 (E_RNA) where: Base-Base interactions energy: -71.295 where: short stacking energy: -29.276 Base-Backbone interact. energy: -0.000 local terms energy: -33.583993 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -6.635 flat angles P-C4'-P energy: -5.763 tors. eta vs tors. theta energy: -5.974 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -122.470098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.470098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.870098 (E_RNA) where: Base-Base interactions energy: -72.024 where: short stacking energy: -22.359 Base-Backbone interact. energy: -0.560 local terms energy: -28.285618 where: bonds (distance) C4'-P energy: -5.850 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -7.144 flat angles P-C4'-P energy: -3.460 tors. eta vs tors. theta energy: -3.582 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -125.363728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.363728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.763728 (E_RNA) where: Base-Base interactions energy: -68.101 where: short stacking energy: -28.818 Base-Backbone interact. energy: -0.135 local terms energy: -35.527148 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -8.136 flat angles P-C4'-P energy: -5.917 tors. eta vs tors. theta energy: -6.759 Dist. restrs. and SS energy: -21.600 (S_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: 168 Temperature: 1.100000 Total energy: -124.604382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.604382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.004382 (E_RNA) where: Base-Base interactions energy: -66.079 where: short stacking energy: -29.473 Base-Backbone interact. energy: -0.003 local terms energy: -36.921864 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.948 flat angles P-C4'-P energy: -4.316 tors. eta vs tors. theta energy: -8.262 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -124.423036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.423036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.823036 (E_RNA) where: Base-Base interactions energy: -74.913 where: short stacking energy: -36.981 Base-Backbone interact. energy: -0.000 local terms energy: -27.910139 where: bonds (distance) C4'-P energy: -5.042 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: -6.446 flat angles P-C4'-P energy: -3.860 tors. eta vs tors. theta energy: -5.686 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -121.270573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.270573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.315405 (E_RNA) where: Base-Base interactions energy: -66.135 where: short stacking energy: -28.936 Base-Backbone interact. energy: -0.610 local terms energy: -36.570414 where: bonds (distance) C4'-P energy: -6.594 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -8.157 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -8.981 Dist. restrs. and SS energy: -17.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -115.281779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.281779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.799265 (E_RNA) where: Base-Base interactions energy: -66.750 where: short stacking energy: -33.179 Base-Backbone interact. energy: -0.000 local terms energy: -29.048633 where: bonds (distance) C4'-P energy: -4.755 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -5.926 flat angles P-C4'-P energy: -4.319 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: -19.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -113.970236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.970236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.370236 (E_RNA) where: Base-Base interactions energy: -61.715 where: short stacking energy: -28.401 Base-Backbone interact. energy: -0.002 local terms energy: -30.652893 where: bonds (distance) C4'-P energy: -5.287 bonds (distance) P-C4' energy: -5.269 flat angles C4'-P-C4' energy: -7.637 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -112.902926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.902926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.115927 (E_RNA) where: Base-Base interactions energy: -62.346 where: short stacking energy: -29.391 Base-Backbone interact. energy: -0.000 local terms energy: -30.769240 where: bonds (distance) C4'-P energy: -5.468 bonds (distance) P-C4' energy: -6.220 flat angles C4'-P-C4' energy: -7.007 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: -19.787 (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: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -130.471289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.471289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.871289 (E_RNA) where: Base-Base interactions energy: -74.873 where: short stacking energy: -26.981 Base-Backbone interact. energy: -1.207 local terms energy: -32.791709 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -9.045 flat angles C4'-P-C4' energy: -6.564 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -4.151 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -127.045116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.045116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.445116 (E_RNA) where: Base-Base interactions energy: -72.235 where: short stacking energy: -30.701 Base-Backbone interact. energy: -0.122 local terms energy: -33.088575 where: bonds (distance) C4'-P energy: -5.100 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -6.832 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -7.379 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -128.024502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.024502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.424502 (E_RNA) where: Base-Base interactions energy: -72.497 where: short stacking energy: -28.305 Base-Backbone interact. energy: -0.550 local terms energy: -33.377601 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.063 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: -21.600 (S_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: 169 Temperature: 1.050000 Total energy: -128.882503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.882503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.282503 (E_RNA) where: Base-Base interactions energy: -70.188 where: short stacking energy: -35.305 Base-Backbone interact. energy: -0.610 local terms energy: -36.484976 where: bonds (distance) C4'-P energy: -7.038 bonds (distance) P-C4' energy: -6.196 flat angles C4'-P-C4' energy: -8.416 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -7.995 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -114.256027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.256027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.656027 (E_RNA) where: Base-Base interactions energy: -64.881 where: short stacking energy: -25.199 Base-Backbone interact. energy: -0.000 local terms energy: -27.774380 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -8.780 flat angles C4'-P-C4' energy: -6.766 flat angles P-C4'-P energy: -1.173 tors. eta vs tors. theta energy: -2.614 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -121.871835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.871835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.271835 (E_RNA) where: Base-Base interactions energy: -69.272 where: short stacking energy: -29.598 Base-Backbone interact. energy: -0.002 local terms energy: -30.997963 where: bonds (distance) C4'-P energy: -5.419 bonds (distance) P-C4' energy: -4.198 flat angles C4'-P-C4' energy: -8.137 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -6.858 Dist. restrs. and SS energy: -21.600 (S_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: 169 Temperature: 1.200000 Total energy: -122.274855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.274855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.485063 (E_RNA) where: Base-Base interactions energy: -65.459 where: short stacking energy: -28.779 Base-Backbone interact. energy: -0.000 local terms energy: -37.025871 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -7.368 flat angles C4'-P-C4' energy: -7.746 flat angles P-C4'-P energy: -5.287 tors. eta vs tors. theta energy: -8.798 Dist. restrs. and SS energy: -19.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -107.441960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.441960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.841960 (E_RNA) where: Base-Base interactions energy: -62.827 where: short stacking energy: -18.337 Base-Backbone interact. energy: -0.086 local terms energy: -22.929437 where: bonds (distance) C4'-P energy: -5.043 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.505 flat angles P-C4'-P energy: -2.865 tors. eta vs tors. theta energy: 1.574 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -117.575870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.575870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.975870 (E_RNA) where: Base-Base interactions energy: -61.989 where: short stacking energy: -23.895 Base-Backbone interact. energy: -0.385 local terms energy: -33.601712 where: bonds (distance) C4'-P energy: -7.142 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -5.560 flat angles P-C4'-P energy: -5.368 tors. eta vs tors. theta energy: -6.874 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -107.869344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.869344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.145295 (E_RNA) where: Base-Base interactions energy: -58.497 where: short stacking energy: -22.195 Base-Backbone interact. energy: -0.004 local terms energy: -29.644511 where: bonds (distance) C4'-P energy: -4.347 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -8.913 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -1.730 Dist. restrs. and SS energy: -19.724 (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: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -130.921209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.921209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.142047 (E_RNA) where: Base-Base interactions energy: -75.759 where: short stacking energy: -35.814 Base-Backbone interact. energy: -0.000 local terms energy: -35.383255 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -8.200 flat angles P-C4'-P energy: -2.669 tors. eta vs tors. theta energy: -9.181 Dist. restrs. and SS energy: -19.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -129.718219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.718219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.118219 (E_RNA) where: Base-Base interactions energy: -70.312 where: short stacking energy: -32.737 Base-Backbone interact. energy: -0.850 local terms energy: -36.956299 where: bonds (distance) C4'-P energy: -5.555 bonds (distance) P-C4' energy: -8.767 flat angles C4'-P-C4' energy: -8.819 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -7.959 Dist. restrs. and SS energy: -21.600 (S_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: 170 Temperature: 1.000000 Total energy: -125.261018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.261018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.661018 (E_RNA) where: Base-Base interactions energy: -67.384 where: short stacking energy: -28.966 Base-Backbone interact. energy: -0.394 local terms energy: -35.882954 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -5.163 flat angles C4'-P-C4' energy: -8.212 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -7.850 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -125.582011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.582011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.982011 (E_RNA) where: Base-Base interactions energy: -72.724 where: short stacking energy: -28.893 Base-Backbone interact. energy: -0.009 local terms energy: -31.248930 where: bonds (distance) C4'-P energy: -7.100 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -5.594 flat angles P-C4'-P energy: -3.293 tors. eta vs tors. theta energy: -7.700 Dist. restrs. and SS energy: -21.600 (S_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: 170 Temperature: 1.100000 Total energy: -122.930738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.930738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.330738 (E_RNA) where: Base-Base interactions energy: -71.966 where: short stacking energy: -27.642 Base-Backbone interact. energy: -0.636 local terms energy: -28.728366 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -1.579 flat angles C4'-P-C4' energy: -6.083 flat angles P-C4'-P energy: -6.027 tors. eta vs tors. theta energy: -6.883 Dist. restrs. and SS energy: -21.600 (S_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: 170 Temperature: 1.150000 Total energy: -116.073778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.073778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.473778 (E_RNA) where: Base-Base interactions energy: -61.160 where: short stacking energy: -24.226 Base-Backbone interact. energy: -0.006 local terms energy: -33.308005 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.703 flat angles P-C4'-P energy: -2.941 tors. eta vs tors. theta energy: -5.646 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -115.494975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.494975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.894975 (E_RNA) where: Base-Base interactions energy: -65.861 where: short stacking energy: -31.953 Base-Backbone interact. energy: -0.001 local terms energy: -28.033133 where: bonds (distance) C4'-P energy: -3.991 bonds (distance) P-C4' energy: -5.417 flat angles C4'-P-C4' energy: -7.896 flat angles P-C4'-P energy: -4.677 tors. eta vs tors. theta energy: -6.052 Dist. restrs. and SS energy: -21.600 (S_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: 170 Temperature: 1.250000 Total energy: -117.268910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.268910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.668910 (E_RNA) where: Base-Base interactions energy: -67.324 where: short stacking energy: -30.938 Base-Backbone interact. energy: -1.054 local terms energy: -27.290076 where: bonds (distance) C4'-P energy: -3.725 bonds (distance) P-C4' energy: -5.084 flat angles C4'-P-C4' energy: -7.647 flat angles P-C4'-P energy: -4.560 tors. eta vs tors. theta energy: -6.274 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -114.437472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.437472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.650605 (E_RNA) where: Base-Base interactions energy: -61.398 where: short stacking energy: -29.936 Base-Backbone interact. energy: -0.000 local terms energy: -33.252460 where: bonds (distance) C4'-P energy: -5.589 bonds (distance) P-C4' energy: -6.256 flat angles C4'-P-C4' energy: -8.674 flat angles P-C4'-P energy: -5.585 tors. eta vs tors. theta energy: -7.149 Dist. restrs. and SS energy: -19.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -114.927778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.927778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.050121 (E_RNA) where: Base-Base interactions energy: -62.121 where: short stacking energy: -34.660 Base-Backbone interact. energy: -0.000 local terms energy: -38.928768 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -8.079 flat angles C4'-P-C4' energy: -7.388 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -10.098 Dist. restrs. and SS energy: -13.878 (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: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -127.907934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.907934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.307934 (E_RNA) where: Base-Base interactions energy: -68.927 where: short stacking energy: -30.492 Base-Backbone interact. energy: 0.001 local terms energy: -37.381849 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -5.584 flat angles P-C4'-P energy: -5.447 tors. eta vs tors. theta energy: -9.206 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -128.843929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.843929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.243929 (E_RNA) where: Base-Base interactions energy: -71.801 where: short stacking energy: -28.142 Base-Backbone interact. energy: -0.239 local terms energy: -35.204474 where: bonds (distance) C4'-P energy: -7.020 bonds (distance) P-C4' energy: -8.153 flat angles C4'-P-C4' energy: -8.509 flat angles P-C4'-P energy: -3.397 tors. eta vs tors. theta energy: -8.125 Dist. restrs. and SS energy: -21.600 (S_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: 171 Temperature: 1.000000 Total energy: -124.838105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.838105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.238105 (E_RNA) where: Base-Base interactions energy: -68.670 where: short stacking energy: -22.641 Base-Backbone interact. energy: -0.000 local terms energy: -34.568087 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -5.510 flat angles C4'-P-C4' energy: -8.042 flat angles P-C4'-P energy: -4.932 tors. eta vs tors. theta energy: -8.098 Dist. restrs. and SS energy: -21.600 (S_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: 171 Temperature: 1.050000 Total energy: -121.618262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.618262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.018262 (E_RNA) where: Base-Base interactions energy: -70.872 where: short stacking energy: -28.860 Base-Backbone interact. energy: -0.157 local terms energy: -28.989229 where: bonds (distance) C4'-P energy: -4.603 bonds (distance) P-C4' energy: -6.269 flat angles C4'-P-C4' energy: -6.942 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -5.883 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -123.053495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.053495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.453495 (E_RNA) where: Base-Base interactions energy: -71.735 where: short stacking energy: -25.069 Base-Backbone interact. energy: -0.001 local terms energy: -29.718031 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -4.803 flat angles P-C4'-P energy: -3.876 tors. eta vs tors. theta energy: -4.383 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -119.571004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.571004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.971004 (E_RNA) where: Base-Base interactions energy: -66.700 where: short stacking energy: -28.204 Base-Backbone interact. energy: -0.005 local terms energy: -31.266410 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -8.320 flat angles P-C4'-P energy: -2.178 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: -21.600 (S_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: 171 Temperature: 1.200000 Total energy: -114.739107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.739107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.022632 (E_RNA) where: Base-Base interactions energy: -62.120 where: short stacking energy: -25.259 Base-Backbone interact. energy: -0.000 local terms energy: -32.902467 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -5.392 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: -19.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -119.461205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.461205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.673127 (E_RNA) where: Base-Base interactions energy: -70.912 where: short stacking energy: -33.037 Base-Backbone interact. energy: -0.000 local terms energy: -28.761453 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -5.508 flat angles C4'-P-C4' energy: -7.470 flat angles P-C4'-P energy: -1.148 tors. eta vs tors. theta energy: -6.603 Dist. restrs. and SS energy: -19.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -116.284394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.284394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.684394 (E_RNA) where: Base-Base interactions energy: -60.686 where: short stacking energy: -22.133 Base-Backbone interact. energy: -0.080 local terms energy: -33.918208 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -7.717 flat angles P-C4'-P energy: -4.681 tors. eta vs tors. theta energy: -7.091 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -108.448187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.448187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.848187 (E_RNA) where: Base-Base interactions energy: -65.279 where: short stacking energy: -24.332 Base-Backbone interact. energy: -0.119 local terms energy: -21.449617 where: bonds (distance) C4'-P energy: -3.663 bonds (distance) P-C4' energy: -8.281 flat angles C4'-P-C4' energy: -7.739 flat angles P-C4'-P energy: 0.022 tors. eta vs tors. theta energy: -1.788 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -126.874896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.874896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.274896 (E_RNA) where: Base-Base interactions energy: -70.882 where: short stacking energy: -32.944 Base-Backbone interact. energy: -0.149 local terms energy: -34.243290 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -5.427 flat angles C4'-P-C4' energy: -6.737 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -8.274 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -126.621876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.621876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.021876 (E_RNA) where: Base-Base interactions energy: -70.831 where: short stacking energy: -33.221 Base-Backbone interact. energy: -0.007 local terms energy: -34.184523 where: bonds (distance) C4'-P energy: -8.192 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -5.349 flat angles P-C4'-P energy: -4.052 tors. eta vs tors. theta energy: -8.210 Dist. restrs. and SS energy: -21.600 (S_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: 172 Temperature: 1.000000 Total energy: -123.467176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.467176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.867176 (E_RNA) where: Base-Base interactions energy: -65.450 where: short stacking energy: -26.023 Base-Backbone interact. energy: 0.101 local terms energy: -36.517673 where: bonds (distance) C4'-P energy: -7.123 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -8.213 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: -21.600 (S_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: 172 Temperature: 1.050000 Total energy: -126.444244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.444244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.844244 (E_RNA) where: Base-Base interactions energy: -70.383 where: short stacking energy: -28.678 Base-Backbone interact. energy: 0.105 local terms energy: -34.566111 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.680 flat angles P-C4'-P energy: -3.543 tors. eta vs tors. theta energy: -5.935 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -124.235157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.235157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.635157 (E_RNA) where: Base-Base interactions energy: -73.971 where: short stacking energy: -30.111 Base-Backbone interact. energy: -0.009 local terms energy: -28.655302 where: bonds (distance) C4'-P energy: -7.559 bonds (distance) P-C4' energy: -6.008 flat angles C4'-P-C4' energy: -6.859 flat angles P-C4'-P energy: -3.057 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -118.854332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.854332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.254332 (E_RNA) where: Base-Base interactions energy: -68.893 where: short stacking energy: -25.834 Base-Backbone interact. energy: -0.003 local terms energy: -28.358078 where: bonds (distance) C4'-P energy: -4.656 bonds (distance) P-C4' energy: -7.556 flat angles C4'-P-C4' energy: -7.564 flat angles P-C4'-P energy: -1.477 tors. eta vs tors. theta energy: -7.105 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -116.500367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.500367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.714884 (E_RNA) where: Base-Base interactions energy: -63.944 where: short stacking energy: -26.307 Base-Backbone interact. energy: -0.001 local terms energy: -32.769985 where: bonds (distance) C4'-P energy: -6.015 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -8.330 flat angles P-C4'-P energy: -5.533 tors. eta vs tors. theta energy: -4.720 Dist. restrs. and SS energy: -19.785 (S_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: 172 Temperature: 1.250000 Total energy: -111.757921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.757921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.157921 (E_RNA) where: Base-Base interactions energy: -55.881 where: short stacking energy: -24.858 Base-Backbone interact. energy: -0.000 local terms energy: -34.277240 where: bonds (distance) C4'-P energy: -6.478 bonds (distance) P-C4' energy: -6.835 flat angles C4'-P-C4' energy: -8.899 flat angles P-C4'-P energy: -5.317 tors. eta vs tors. theta energy: -6.747 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -110.838017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.838017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.326077 (E_RNA) where: Base-Base interactions energy: -59.501 where: short stacking energy: -24.535 Base-Backbone interact. energy: 0.148 local terms energy: -33.972552 where: bonds (distance) C4'-P energy: -6.591 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -4.040 tors. eta vs tors. theta energy: -6.455 Dist. restrs. and SS energy: -17.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -110.954390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.954390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.354390 (E_RNA) where: Base-Base interactions energy: -57.903 where: short stacking energy: -27.299 Base-Backbone interact. energy: -0.239 local terms energy: -31.212556 where: bonds (distance) C4'-P energy: -5.697 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -5.938 flat angles P-C4'-P energy: -4.443 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -126.970408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.970408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.370408 (E_RNA) where: Base-Base interactions energy: -68.332 where: short stacking energy: -25.898 Base-Backbone interact. energy: -0.267 local terms energy: -36.771191 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -8.519 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -4.781 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -125.932826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.932826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.332826 (E_RNA) where: Base-Base interactions energy: -71.753 where: short stacking energy: -32.596 Base-Backbone interact. energy: -1.054 local terms energy: -31.525429 where: bonds (distance) C4'-P energy: -6.619 bonds (distance) P-C4' energy: -4.764 flat angles C4'-P-C4' energy: -8.238 flat angles P-C4'-P energy: -4.640 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -124.929967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.929967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.233992 (E_RNA) where: Base-Base interactions energy: -72.209 where: short stacking energy: -20.632 Base-Backbone interact. energy: -0.004 local terms energy: -33.020784 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -9.070 flat angles P-C4'-P energy: -5.852 tors. eta vs tors. theta energy: -3.109 Dist. restrs. and SS energy: -19.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -124.546233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.546233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.946233 (E_RNA) where: Base-Base interactions energy: -70.795 where: short stacking energy: -30.910 Base-Backbone interact. energy: -0.239 local terms energy: -31.911818 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -7.066 flat angles C4'-P-C4' energy: -6.408 flat angles P-C4'-P energy: -3.834 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -124.331369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.331369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.535456 (E_RNA) where: Base-Base interactions energy: -65.745 where: short stacking energy: -25.470 Base-Backbone interact. energy: -0.359 local terms energy: -38.431370 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -7.620 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -8.023 Dist. restrs. and SS energy: -19.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -117.893655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.893655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.293655 (E_RNA) where: Base-Base interactions energy: -63.886 where: short stacking energy: -23.532 Base-Backbone interact. energy: -0.701 local terms energy: -31.706128 where: bonds (distance) C4'-P energy: -5.919 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.763 flat angles P-C4'-P energy: -4.256 tors. eta vs tors. theta energy: -4.914 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -113.943197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.943197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.147512 (E_RNA) where: Base-Base interactions energy: -60.106 where: short stacking energy: -24.419 Base-Backbone interact. energy: -0.003 local terms energy: -34.038033 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -7.324 flat angles C4'-P-C4' energy: -6.421 flat angles P-C4'-P energy: -5.157 tors. eta vs tors. theta energy: -7.444 Dist. restrs. and SS energy: -19.796 (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: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -113.501637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.501637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.901637 (E_RNA) where: Base-Base interactions energy: -61.657 where: short stacking energy: -29.166 Base-Backbone interact. energy: -0.394 local terms energy: -29.850533 where: bonds (distance) C4'-P energy: -5.563 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -6.547 flat angles P-C4'-P energy: -2.160 tors. eta vs tors. theta energy: -7.756 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -114.047068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.047068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.431987 (E_RNA) where: Base-Base interactions energy: -59.399 where: short stacking energy: -27.643 Base-Backbone interact. energy: -0.029 local terms energy: -35.004345 where: bonds (distance) C4'-P energy: -7.080 bonds (distance) P-C4' energy: -7.789 flat angles C4'-P-C4' energy: -8.564 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -5.086 Dist. restrs. and SS energy: -19.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -107.199277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.199277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.529903 (E_RNA) where: Base-Base interactions energy: -57.505 where: short stacking energy: -26.093 Base-Backbone interact. energy: -0.002 local terms energy: -30.023223 where: bonds (distance) C4'-P energy: -5.866 bonds (distance) P-C4' energy: -7.721 flat angles C4'-P-C4' energy: -6.451 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -3.306 Dist. restrs. and SS energy: -19.669 (S_DIST_RNA) chem. 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: -126.528358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.528358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.928358 (E_RNA) where: Base-Base interactions energy: -64.752 where: short stacking energy: -26.614 Base-Backbone interact. energy: -1.054 local terms energy: -39.122976 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -8.480 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: -8.508 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -125.674235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.674235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.074235 (E_RNA) where: Base-Base interactions energy: -72.660 where: short stacking energy: -33.701 Base-Backbone interact. energy: 1.319 local terms energy: -32.732672 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -7.423 flat angles P-C4'-P energy: -3.339 tors. eta vs tors. theta energy: -6.141 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -123.730702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.730702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.130702 (E_RNA) where: Base-Base interactions energy: -71.437 where: short stacking energy: -35.443 Base-Backbone interact. energy: -0.000 local terms energy: -30.693828 where: bonds (distance) C4'-P energy: -6.603 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -6.617 flat angles P-C4'-P energy: -0.225 tors. eta vs tors. theta energy: -8.588 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -129.207680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.207680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.607680 (E_RNA) where: Base-Base interactions energy: -72.867 where: short stacking energy: -26.648 Base-Backbone interact. energy: -0.001 local terms energy: -34.740404 where: bonds (distance) C4'-P energy: -5.792 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.914 flat angles P-C4'-P energy: -4.372 tors. eta vs tors. theta energy: -7.575 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -123.624818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.624818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.024818 (E_RNA) where: Base-Base interactions energy: -66.043 where: short stacking energy: -32.449 Base-Backbone interact. energy: -1.052 local terms energy: -34.929565 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -8.458 flat angles P-C4'-P energy: -3.858 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -125.708042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.708042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.963352 (E_RNA) where: Base-Base interactions energy: -74.362 where: short stacking energy: -28.233 Base-Backbone interact. energy: -0.001 local terms energy: -31.600709 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -4.149 flat angles P-C4'-P energy: -4.849 tors. eta vs tors. theta energy: -6.665 Dist. restrs. and SS energy: -19.745 (S_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: 174 Temperature: 1.200000 Total energy: -114.381764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.381764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.781764 (E_RNA) where: Base-Base interactions energy: -64.823 where: short stacking energy: -26.753 Base-Backbone interact. energy: -0.014 local terms energy: -27.944502 where: bonds (distance) C4'-P energy: -7.497 bonds (distance) P-C4' energy: -6.438 flat angles C4'-P-C4' energy: -4.784 flat angles P-C4'-P energy: -3.544 tors. eta vs tors. theta energy: -5.682 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -122.441139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.441139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.841139 (E_RNA) where: Base-Base interactions energy: -68.983 where: short stacking energy: -29.650 Base-Backbone interact. energy: -0.378 local terms energy: -31.479822 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -5.314 flat angles C4'-P-C4' energy: -9.384 flat angles P-C4'-P energy: -4.572 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -112.692609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.692609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.894004 (E_RNA) where: Base-Base interactions energy: -60.083 where: short stacking energy: -23.449 Base-Backbone interact. energy: -0.000 local terms energy: -32.810600 where: bonds (distance) C4'-P energy: -7.159 bonds (distance) P-C4' energy: -6.738 flat angles C4'-P-C4' energy: -6.313 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: -7.567 Dist. restrs. and SS energy: -19.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -111.178529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.178529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.388365 (E_RNA) where: Base-Base interactions energy: -58.363 where: short stacking energy: -26.831 Base-Backbone interact. energy: -0.001 local terms energy: -33.024450 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -6.861 flat angles C4'-P-C4' energy: -6.851 flat angles P-C4'-P energy: -4.096 tors. eta vs tors. theta energy: -7.123 Dist. restrs. and SS energy: -19.790 (S_DIST_RNA) chem. 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: -132.026372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.026372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.426372 (E_RNA) where: Base-Base interactions energy: -72.629 where: short stacking energy: -29.668 Base-Backbone interact. energy: -0.001 local terms energy: -37.796290 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -8.174 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -128.441386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.441386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.667170 (E_RNA) where: Base-Base interactions energy: -69.400 where: short stacking energy: -30.436 Base-Backbone interact. energy: -0.000 local terms energy: -39.266932 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -9.101 flat angles C4'-P-C4' energy: -8.742 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: -19.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -123.463152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.463152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.863152 (E_RNA) where: Base-Base interactions energy: -68.310 where: short stacking energy: -27.207 Base-Backbone interact. energy: -0.000 local terms energy: -33.552792 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -7.040 flat angles P-C4'-P energy: -1.754 tors. eta vs tors. theta energy: -7.617 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -121.180761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.180761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.580761 (E_RNA) where: Base-Base interactions energy: -60.482 where: short stacking energy: -26.005 Base-Backbone interact. energy: -0.907 local terms energy: -38.191513 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.879 flat angles P-C4'-P energy: -5.427 tors. eta vs tors. theta energy: -8.434 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -121.910208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.910208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.310208 (E_RNA) where: Base-Base interactions energy: -74.115 where: short stacking energy: -26.277 Base-Backbone interact. energy: -0.009 local terms energy: -26.186561 where: bonds (distance) C4'-P energy: -7.265 bonds (distance) P-C4' energy: -4.355 flat angles C4'-P-C4' energy: -7.244 flat angles P-C4'-P energy: -2.325 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: -21.600 (S_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: 175 Temperature: 1.150000 Total energy: -118.124187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.124187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.867677 (E_RNA) where: Base-Base interactions energy: -68.403 where: short stacking energy: -34.636 Base-Backbone interact. energy: -1.238 local terms energy: -31.226259 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -6.805 flat angles C4'-P-C4' energy: -6.797 flat angles P-C4'-P energy: -1.666 tors. eta vs tors. theta energy: -8.638 Dist. restrs. and SS energy: -17.257 (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: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -117.217295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.217295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.429496 (E_RNA) where: Base-Base interactions energy: -69.852 where: short stacking energy: -29.681 Base-Backbone interact. energy: -0.000 local terms energy: -27.577476 where: bonds (distance) C4'-P energy: -5.796 bonds (distance) P-C4' energy: -5.808 flat angles C4'-P-C4' energy: -6.486 flat angles P-C4'-P energy: -1.629 tors. eta vs tors. theta energy: -7.859 Dist. restrs. and SS energy: -19.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -124.166689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.166689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.375541 (E_RNA) where: Base-Base interactions energy: -69.976 where: short stacking energy: -27.451 Base-Backbone interact. energy: -0.908 local terms energy: -33.491789 where: bonds (distance) C4'-P energy: -5.944 bonds (distance) P-C4' energy: -8.178 flat angles C4'-P-C4' energy: -6.594 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: -19.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -114.982413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.982413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.382413 (E_RNA) where: Base-Base interactions energy: -64.486 where: short stacking energy: -26.233 Base-Backbone interact. energy: -0.070 local terms energy: -28.826578 where: bonds (distance) C4'-P energy: -5.261 bonds (distance) P-C4' energy: -7.753 flat angles C4'-P-C4' energy: -7.608 flat angles P-C4'-P energy: -1.688 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -110.134334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.134334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.590960 (E_RNA) where: Base-Base interactions energy: -65.590 where: short stacking energy: -21.816 Base-Backbone interact. energy: -0.002 local terms energy: -24.999337 where: bonds (distance) C4'-P energy: -5.283 bonds (distance) P-C4' energy: -6.350 flat angles C4'-P-C4' energy: -9.066 flat angles P-C4'-P energy: -3.242 tors. eta vs tors. theta energy: -1.058 Dist. restrs. and SS energy: -19.543 (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: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -129.096225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.096225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.496225 (E_RNA) where: Base-Base interactions energy: -73.277 where: short stacking energy: -34.826 Base-Backbone interact. energy: -0.000 local terms energy: -34.218983 where: bonds (distance) C4'-P energy: -6.230 bonds (distance) P-C4' energy: -6.910 flat angles C4'-P-C4' energy: -8.729 flat angles P-C4'-P energy: -4.467 tors. eta vs tors. theta energy: -7.882 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -120.310756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.310756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.404485 (E_RNA) where: Base-Base interactions energy: -72.033 where: short stacking energy: -21.472 Base-Backbone interact. energy: -0.349 local terms energy: -30.022074 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -6.838 flat angles P-C4'-P energy: -3.749 tors. eta vs tors. theta energy: -1.992 Dist. restrs. and SS energy: -17.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -126.988932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.988932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.388932 (E_RNA) where: Base-Base interactions energy: -71.353 where: short stacking energy: -33.748 Base-Backbone interact. energy: -1.052 local terms energy: -32.984035 where: bonds (distance) C4'-P energy: -7.149 bonds (distance) P-C4' energy: -4.554 flat angles C4'-P-C4' energy: -8.680 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -122.343240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.343240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.743240 (E_RNA) where: Base-Base interactions energy: -69.371 where: short stacking energy: -32.459 Base-Backbone interact. energy: -0.009 local terms energy: -31.363363 where: bonds (distance) C4'-P energy: -7.332 bonds (distance) P-C4' energy: -7.509 flat angles C4'-P-C4' energy: -6.992 flat angles P-C4'-P energy: -4.440 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: -21.600 (S_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: 1.100000 Total energy: -120.968856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.968856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.368856 (E_RNA) where: Base-Base interactions energy: -71.541 where: short stacking energy: -32.135 Base-Backbone interact. energy: -0.000 local terms energy: -27.828076 where: bonds (distance) C4'-P energy: -6.201 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.876 flat angles P-C4'-P energy: 0.378 tors. eta vs tors. theta energy: -6.042 Dist. restrs. and SS energy: -21.600 (S_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: 176 Temperature: 1.150000 Total energy: -114.460196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.460196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.713238 (E_RNA) where: Base-Base interactions energy: -60.960 where: short stacking energy: -24.816 Base-Backbone interact. energy: -0.036 local terms energy: -33.717276 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -7.008 flat angles C4'-P-C4' energy: -6.631 flat angles P-C4'-P energy: -6.141 tors. eta vs tors. theta energy: -7.770 Dist. restrs. and SS energy: -19.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -124.367278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.367278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.767278 (E_RNA) where: Base-Base interactions energy: -65.619 where: short stacking energy: -29.168 Base-Backbone interact. energy: -0.807 local terms energy: -36.341194 where: bonds (distance) C4'-P energy: -6.826 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -8.595 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: -8.038 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.250000 Total energy: -116.195832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.195832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.595832 (E_RNA) where: Base-Base interactions energy: -65.027 where: short stacking energy: -27.961 Base-Backbone interact. energy: -0.001 local terms energy: -29.567616 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -6.485 flat angles C4'-P-C4' energy: -5.705 flat angles P-C4'-P energy: -0.998 tors. eta vs tors. theta energy: -8.092 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -114.749856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.749856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.142990 (E_RNA) where: Base-Base interactions energy: -67.301 where: short stacking energy: -31.628 Base-Backbone interact. energy: -0.003 local terms energy: -29.838403 where: bonds (distance) C4'-P energy: -5.046 bonds (distance) P-C4' energy: -4.898 flat angles C4'-P-C4' energy: -6.371 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: -17.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -107.462164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.462164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.862164 (E_RNA) where: Base-Base interactions energy: -54.631 where: short stacking energy: -22.539 Base-Backbone interact. energy: -0.103 local terms energy: -31.128718 where: bonds (distance) C4'-P energy: -2.476 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -9.240 flat angles P-C4'-P energy: -4.657 tors. eta vs tors. theta energy: -5.436 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -128.674874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.674874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.074874 (E_RNA) where: Base-Base interactions energy: -74.364 where: short stacking energy: -32.163 Base-Backbone interact. energy: -0.000 local terms energy: -32.711211 where: bonds (distance) C4'-P energy: -5.294 bonds (distance) P-C4' energy: -8.112 flat angles C4'-P-C4' energy: -8.348 flat angles P-C4'-P energy: -5.215 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -120.277389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.277389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.551159 (E_RNA) where: Base-Base interactions energy: -76.957 where: short stacking energy: -27.594 Base-Backbone interact. energy: 2.189 local terms energy: -27.782637 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -3.242 flat angles P-C4'-P energy: -4.573 tors. eta vs tors. theta energy: -2.555 Dist. restrs. and SS energy: -17.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -126.450659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.450659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.850659 (E_RNA) where: Base-Base interactions energy: -70.198 where: short stacking energy: -29.507 Base-Backbone interact. energy: -0.000 local terms energy: -34.652199 where: bonds (distance) C4'-P energy: -6.573 bonds (distance) P-C4' energy: -6.942 flat angles C4'-P-C4' energy: -8.777 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -5.729 Dist. restrs. and SS energy: -21.600 (S_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: 1.050000 Total energy: -122.727654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.727654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.127654 (E_RNA) where: Base-Base interactions energy: -68.627 where: short stacking energy: -32.914 Base-Backbone interact. energy: -0.000 local terms energy: -32.500286 where: bonds (distance) C4'-P energy: -5.518 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -7.866 flat angles P-C4'-P energy: -1.800 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -122.575166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.575166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.847344 (E_RNA) where: Base-Base interactions energy: -64.629 where: short stacking energy: -35.249 Base-Backbone interact. energy: -0.000 local terms energy: -38.218316 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -7.302 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -8.874 Dist. restrs. and SS energy: -19.728 (S_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: 177 Temperature: 1.150000 Total energy: -122.252143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.252143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.652143 (E_RNA) where: Base-Base interactions energy: -71.507 where: short stacking energy: -29.538 Base-Backbone interact. energy: -0.000 local terms energy: -29.144837 where: bonds (distance) C4'-P energy: -5.163 bonds (distance) P-C4' energy: -6.665 flat angles C4'-P-C4' energy: -8.461 flat angles P-C4'-P energy: -1.852 tors. eta vs tors. theta energy: -7.003 Dist. restrs. and SS energy: -21.600 (S_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: 177 Temperature: 1.200000 Total energy: -119.703538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.703538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.103538 (E_RNA) where: Base-Base interactions energy: -63.596 where: short stacking energy: -25.699 Base-Backbone interact. energy: 0.332 local terms energy: -34.839544 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -7.146 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -115.785599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.785599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.851184 (E_RNA) where: Base-Base interactions energy: -70.290 where: short stacking energy: -30.232 Base-Backbone interact. energy: 0.647 local terms energy: -28.207805 where: bonds (distance) C4'-P energy: -5.353 bonds (distance) P-C4' energy: -5.953 flat angles C4'-P-C4' energy: -8.012 flat angles P-C4'-P energy: -2.880 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: -17.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -117.726892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.726892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.126892 (E_RNA) where: Base-Base interactions energy: -65.149 where: short stacking energy: -24.941 Base-Backbone interact. energy: -0.350 local terms energy: -30.627846 where: bonds (distance) C4'-P energy: -1.568 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -7.561 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -5.918 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -116.529008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.529008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.929008 (E_RNA) where: Base-Base interactions energy: -64.231 where: short stacking energy: -28.065 Base-Backbone interact. energy: -1.338 local terms energy: -29.360182 where: bonds (distance) C4'-P energy: -5.141 bonds (distance) P-C4' energy: -7.401 flat angles C4'-P-C4' energy: -7.087 flat angles P-C4'-P energy: -3.611 tors. eta vs tors. theta energy: -6.120 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -129.016522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.016522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.416522 (E_RNA) where: Base-Base interactions energy: -68.371 where: short stacking energy: -30.991 Base-Backbone interact. energy: -0.808 local terms energy: -38.237654 where: bonds (distance) C4'-P energy: -7.455 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -8.262 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -6.845 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -128.038697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.038697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.438697 (E_RNA) where: Base-Base interactions energy: -72.756 where: short stacking energy: -30.563 Base-Backbone interact. energy: -0.686 local terms energy: -32.996481 where: bonds (distance) C4'-P energy: -5.989 bonds (distance) P-C4' energy: -7.277 flat angles C4'-P-C4' energy: -6.778 flat angles P-C4'-P energy: -4.352 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: -21.600 (S_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: 1.000000 Total energy: -128.296670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.296670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.696670 (E_RNA) where: Base-Base interactions energy: -68.522 where: short stacking energy: -31.299 Base-Backbone interact. energy: -0.872 local terms energy: -37.301854 where: bonds (distance) C4'-P energy: -6.632 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -7.999 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -8.274 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -123.776432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.776432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.176432 (E_RNA) where: Base-Base interactions energy: -67.420 where: short stacking energy: -25.728 Base-Backbone interact. energy: -0.842 local terms energy: -33.915273 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -6.734 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -4.752 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -124.245173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.245173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.445283 (E_RNA) where: Base-Base interactions energy: -68.888 where: short stacking energy: -29.921 Base-Backbone interact. energy: -0.001 local terms energy: -35.555487 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -7.986 flat angles P-C4'-P energy: -4.734 tors. eta vs tors. theta energy: -5.371 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -120.288317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.288317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.688317 (E_RNA) where: Base-Base interactions energy: -63.748 where: short stacking energy: -24.313 Base-Backbone interact. energy: -0.000 local terms energy: -34.939874 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -8.234 flat angles P-C4'-P energy: -2.711 tors. eta vs tors. theta energy: -8.012 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -119.964363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.964363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.539440 (E_RNA) where: Base-Base interactions energy: -67.364 where: short stacking energy: -34.344 Base-Backbone interact. energy: -1.000 local terms energy: -34.176052 where: bonds (distance) C4'-P energy: -7.043 bonds (distance) P-C4' energy: -8.256 flat angles C4'-P-C4' energy: -7.573 flat angles P-C4'-P energy: -2.935 tors. eta vs tors. theta energy: -8.370 Dist. restrs. and SS energy: -17.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -113.759901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.759901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.159901 (E_RNA) where: Base-Base interactions energy: -63.159 where: short stacking energy: -26.228 Base-Backbone interact. energy: -0.000 local terms energy: -29.001237 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -3.508 flat angles C4'-P-C4' energy: -8.783 flat angles P-C4'-P energy: -3.847 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -111.796379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.796379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.196379 (E_RNA) where: Base-Base interactions energy: -63.383 where: short stacking energy: -27.901 Base-Backbone interact. energy: -0.004 local terms energy: -26.809503 where: bonds (distance) C4'-P energy: -4.450 bonds (distance) P-C4' energy: -5.389 flat angles C4'-P-C4' energy: -7.550 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -112.304662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.304662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.528045 (E_RNA) where: Base-Base interactions energy: -65.500 where: short stacking energy: -27.766 Base-Backbone interact. energy: -0.003 local terms energy: -27.025156 where: bonds (distance) C4'-P energy: -5.580 bonds (distance) P-C4' energy: -3.593 flat angles C4'-P-C4' energy: -6.809 flat angles P-C4'-P energy: -4.503 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: -19.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -129.541562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.541562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.941562 (E_RNA) where: Base-Base interactions energy: -68.143 where: short stacking energy: -30.804 Base-Backbone interact. energy: -0.001 local terms energy: -39.796999 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.954 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -7.619 Dist. restrs. and SS energy: -21.600 (S_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: 179 Temperature: 0.950000 Total energy: -128.544287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.544287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.944287 (E_RNA) where: Base-Base interactions energy: -73.829 where: short stacking energy: -34.830 Base-Backbone interact. energy: -0.054 local terms energy: -33.060685 where: bonds (distance) C4'-P energy: -4.408 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.662 flat angles P-C4'-P energy: -4.360 tors. eta vs tors. theta energy: -7.053 Dist. restrs. and SS energy: -21.600 (S_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: 179 Temperature: 1.000000 Total energy: -126.377446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.377446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.777446 (E_RNA) where: Base-Base interactions energy: -71.517 where: short stacking energy: -34.126 Base-Backbone interact. energy: -0.001 local terms energy: -33.259450 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -7.075 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -6.263 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -127.814911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.814911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.214911 (E_RNA) where: Base-Base interactions energy: -70.976 where: short stacking energy: -31.314 Base-Backbone interact. energy: -0.001 local terms energy: -35.237883 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -7.921 flat angles P-C4'-P energy: -2.937 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -119.674473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.674473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.074473 (E_RNA) where: Base-Base interactions energy: -65.868 where: short stacking energy: -31.289 Base-Backbone interact. energy: -0.001 local terms energy: -32.206077 where: bonds (distance) C4'-P energy: -5.601 bonds (distance) P-C4' energy: -6.121 flat angles C4'-P-C4' energy: -8.078 flat angles P-C4'-P energy: -3.055 tors. eta vs tors. theta energy: -9.351 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -117.329182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.329182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.729182 (E_RNA) where: Base-Base interactions energy: -72.162 where: short stacking energy: -34.659 Base-Backbone interact. energy: -0.000 local terms energy: -23.566709 where: bonds (distance) C4'-P energy: -2.720 bonds (distance) P-C4' energy: -2.485 flat angles C4'-P-C4' energy: -6.628 flat angles P-C4'-P energy: -2.695 tors. eta vs tors. theta energy: -9.039 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -115.619312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.619312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.842533 (E_RNA) where: Base-Base interactions energy: -64.582 where: short stacking energy: -33.445 Base-Backbone interact. energy: -0.004 local terms energy: -31.256793 where: bonds (distance) C4'-P energy: -5.416 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -5.745 flat angles P-C4'-P energy: -5.141 tors. eta vs tors. theta energy: -5.371 Dist. restrs. and SS energy: -19.777 (S_DIST_RNA) chem. 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: 1.250000 Total energy: -113.597467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.597467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.700363 (E_RNA) where: Base-Base interactions energy: -64.627 where: short stacking energy: -26.246 Base-Backbone interact. energy: -0.031 local terms energy: -31.042614 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.155 flat angles C4'-P-C4' energy: -8.351 flat angles P-C4'-P energy: -3.573 tors. eta vs tors. theta energy: -3.523 Dist. restrs. and SS energy: -17.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -110.827955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.827955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.175940 (E_RNA) where: Base-Base interactions energy: -67.717 where: short stacking energy: -30.600 Base-Backbone interact. energy: -0.030 local terms energy: -23.428969 where: bonds (distance) C4'-P energy: -3.990 bonds (distance) P-C4' energy: -3.602 flat angles C4'-P-C4' energy: -7.652 flat angles P-C4'-P energy: -5.850 tors. eta vs tors. theta energy: -2.335 Dist. restrs. and SS energy: -19.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -111.574786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.574786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.891821 (E_RNA) where: Base-Base interactions energy: -58.204 where: short stacking energy: -29.381 Base-Backbone interact. energy: -0.000 local terms energy: -33.687737 where: bonds (distance) C4'-P energy: -3.619 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -7.849 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -9.129 Dist. restrs. and SS energy: -19.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -131.628604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.628604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.028604 (E_RNA) where: Base-Base interactions energy: -72.285 where: short stacking energy: -27.208 Base-Backbone interact. energy: -0.358 local terms energy: -37.384995 where: bonds (distance) C4'-P energy: -7.468 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -7.960 flat angles P-C4'-P energy: -4.968 tors. eta vs tors. theta energy: -8.321 Dist. restrs. and SS energy: -21.600 (S_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: 180 Temperature: 0.950000 Total energy: -125.928450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.928450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.328450 (E_RNA) where: Base-Base interactions energy: -70.870 where: short stacking energy: -31.519 Base-Backbone interact. energy: 0.843 local terms energy: -34.301703 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -8.212 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -4.770 Dist. restrs. and SS energy: -21.600 (S_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: 180 Temperature: 1.000000 Total energy: -123.644198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.644198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.044198 (E_RNA) where: Base-Base interactions energy: -66.480 where: short stacking energy: -29.541 Base-Backbone interact. energy: -0.000 local terms energy: -35.563306 where: bonds (distance) C4'-P energy: -6.904 bonds (distance) P-C4' energy: -7.922 flat angles C4'-P-C4' energy: -7.341 flat angles P-C4'-P energy: -4.558 tors. eta vs tors. theta energy: -8.838 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -118.943136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.943136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.343136 (E_RNA) where: Base-Base interactions energy: -68.018 where: short stacking energy: -29.420 Base-Backbone interact. energy: -0.000 local terms energy: -29.324922 where: bonds (distance) C4'-P energy: -6.751 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -7.408 flat angles P-C4'-P energy: -1.352 tors. eta vs tors. theta energy: -5.624 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -125.413242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.413242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.813242 (E_RNA) where: Base-Base interactions energy: -68.915 where: short stacking energy: -27.522 Base-Backbone interact. energy: -0.907 local terms energy: -33.991106 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -4.375 flat angles C4'-P-C4' energy: -7.799 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -6.496 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -115.784559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.784559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.184559 (E_RNA) where: Base-Base interactions energy: -65.580 where: short stacking energy: -21.767 Base-Backbone interact. energy: -0.174 local terms energy: -28.429862 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -7.186 flat angles C4'-P-C4' energy: -6.249 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -2.370 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -120.267364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.267364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.667364 (E_RNA) where: Base-Base interactions energy: -64.327 where: short stacking energy: -25.934 Base-Backbone interact. energy: -0.000 local terms energy: -34.339706 where: bonds (distance) C4'-P energy: -7.621 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -7.327 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: -6.498 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -107.041172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.041172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.782736 (E_RNA) where: Base-Base interactions energy: -67.137 where: short stacking energy: -19.758 Base-Backbone interact. energy: -0.045 local terms energy: -27.601036 where: bonds (distance) C4'-P energy: -6.777 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -7.111 flat angles P-C4'-P energy: -2.611 tors. eta vs tors. theta energy: -1.983 Dist. restrs. and SS energy: -12.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -115.975667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.975667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.375667 (E_RNA) where: Base-Base interactions energy: -64.092 where: short stacking energy: -30.404 Base-Backbone interact. energy: -0.000 local terms energy: -30.283657 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -6.984 flat angles C4'-P-C4' energy: -5.849 flat angles P-C4'-P energy: -2.033 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -111.896005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.896005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.296005 (E_RNA) where: Base-Base interactions energy: -63.264 where: short stacking energy: -25.034 Base-Backbone interact. energy: -0.003 local terms energy: -27.029319 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -1.388 flat angles P-C4'-P energy: -4.158 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -125.175885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.175885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.575885 (E_RNA) where: Base-Base interactions energy: -73.640 where: short stacking energy: -31.737 Base-Backbone interact. energy: -1.054 local terms energy: -28.882634 where: bonds (distance) C4'-P energy: -6.462 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -7.301 flat angles P-C4'-P energy: -0.721 tors. eta vs tors. theta energy: -6.379 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -131.051492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.051492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.451492 (E_RNA) where: Base-Base interactions energy: -72.827 where: short stacking energy: -30.927 Base-Backbone interact. energy: -1.017 local terms energy: -35.607468 where: bonds (distance) C4'-P energy: -5.605 bonds (distance) P-C4' energy: -7.727 flat angles C4'-P-C4' energy: -7.052 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -8.267 Dist. restrs. and SS energy: -21.600 (S_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: 1.000000 Total energy: -121.314925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.314925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.714925 (E_RNA) where: Base-Base interactions energy: -68.001 where: short stacking energy: -32.715 Base-Backbone interact. energy: -0.165 local terms energy: -31.549004 where: bonds (distance) C4'-P energy: -6.454 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -6.911 flat angles P-C4'-P energy: -2.845 tors. eta vs tors. theta energy: -6.470 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -128.136674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.136674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.536674 (E_RNA) where: Base-Base interactions energy: -72.142 where: short stacking energy: -32.552 Base-Backbone interact. energy: -0.002 local terms energy: -34.392636 where: bonds (distance) C4'-P energy: -6.495 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -8.291 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -116.448447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.448447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.848447 (E_RNA) where: Base-Base interactions energy: -60.352 where: short stacking energy: -25.942 Base-Backbone interact. energy: -0.574 local terms energy: -33.922689 where: bonds (distance) C4'-P energy: -8.358 bonds (distance) P-C4' energy: -7.171 flat angles C4'-P-C4' energy: -9.186 flat angles P-C4'-P energy: -3.255 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -118.489214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.489214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.889214 (E_RNA) where: Base-Base interactions energy: -63.126 where: short stacking energy: -28.132 Base-Backbone interact. energy: -0.004 local terms energy: -33.758614 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -8.328 flat angles P-C4'-P energy: -4.213 tors. eta vs tors. theta energy: -4.896 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -122.141391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.141391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.541391 (E_RNA) where: Base-Base interactions energy: -65.684 where: short stacking energy: -25.429 Base-Backbone interact. energy: -0.270 local terms energy: -34.587930 where: bonds (distance) C4'-P energy: -7.571 bonds (distance) P-C4' energy: -7.464 flat angles C4'-P-C4' energy: -6.782 flat angles P-C4'-P energy: -5.705 tors. eta vs tors. theta energy: -7.066 Dist. restrs. and SS energy: -21.600 (S_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: 181 Temperature: 1.250000 Total energy: -116.557489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.557489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.957489 (E_RNA) where: Base-Base interactions energy: -62.970 where: short stacking energy: -26.753 Base-Backbone interact. energy: -0.000 local terms energy: -31.986854 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -5.488 flat angles P-C4'-P energy: -3.833 tors. eta vs tors. theta energy: -6.465 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -116.335603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.335603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.555071 (E_RNA) where: Base-Base interactions energy: -63.836 where: short stacking energy: -33.750 Base-Backbone interact. energy: -0.000 local terms energy: -32.718624 where: bonds (distance) C4'-P energy: -4.839 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -7.422 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: -19.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -111.900594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.900594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.300594 (E_RNA) where: Base-Base interactions energy: -57.087 where: short stacking energy: -21.357 Base-Backbone interact. energy: -0.614 local terms energy: -32.600000 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.647 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: -4.664 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -126.300053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.300053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.700053 (E_RNA) where: Base-Base interactions energy: -71.383 where: short stacking energy: -31.899 Base-Backbone interact. energy: 0.080 local terms energy: -33.397166 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -8.024 flat angles P-C4'-P energy: -2.691 tors. eta vs tors. theta energy: -6.428 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -126.973230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.973230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.373230 (E_RNA) where: Base-Base interactions energy: -70.266 where: short stacking energy: -29.734 Base-Backbone interact. energy: -0.872 local terms energy: -34.235030 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -5.996 flat angles C4'-P-C4' energy: -6.546 flat angles P-C4'-P energy: -5.388 tors. eta vs tors. theta energy: -8.505 Dist. restrs. and SS energy: -21.600 (S_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: 182 Temperature: 1.000000 Total energy: -125.647117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.647117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.227453 (E_RNA) where: Base-Base interactions energy: -73.362 where: short stacking energy: -34.897 Base-Backbone interact. energy: -0.002 local terms energy: -34.863184 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.344 flat angles P-C4'-P energy: -5.054 tors. eta vs tors. theta energy: -5.366 Dist. restrs. and SS energy: -17.420 (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: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -122.580436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.580436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.980436 (E_RNA) where: Base-Base interactions energy: -69.583 where: short stacking energy: -25.784 Base-Backbone interact. energy: -0.209 local terms energy: -31.188517 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -6.189 flat angles P-C4'-P energy: -3.950 tors. eta vs tors. theta energy: -4.147 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -118.330025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.330025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.730025 (E_RNA) where: Base-Base interactions energy: -62.413 where: short stacking energy: -23.399 Base-Backbone interact. energy: -0.099 local terms energy: -34.217689 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -5.434 flat angles C4'-P-C4' energy: -8.930 flat angles P-C4'-P energy: -4.351 tors. eta vs tors. theta energy: -7.293 Dist. restrs. and SS energy: -21.600 (S_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: 182 Temperature: 1.150000 Total energy: -121.339474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.339474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.801883 (E_RNA) where: Base-Base interactions energy: -71.577 where: short stacking energy: -29.451 Base-Backbone interact. energy: -0.025 local terms energy: -32.200021 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -7.646 flat angles C4'-P-C4' energy: -7.864 flat angles P-C4'-P energy: -2.486 tors. eta vs tors. theta energy: -6.148 Dist. restrs. and SS energy: -17.538 (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: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -117.849319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.849319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.249319 (E_RNA) where: Base-Base interactions energy: -71.165 where: short stacking energy: -28.042 Base-Backbone interact. energy: -0.000 local terms energy: -25.083911 where: bonds (distance) C4'-P energy: -4.819 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -5.648 flat angles P-C4'-P energy: -1.062 tors. eta vs tors. theta energy: -6.092 Dist. restrs. and SS energy: -21.600 (S_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: 1.250000 Total energy: -109.743383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.743383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.991729 (E_RNA) where: Base-Base interactions energy: -58.027 where: short stacking energy: -25.037 Base-Backbone interact. energy: -0.014 local terms energy: -31.951258 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -6.153 flat angles C4'-P-C4' energy: -7.705 flat angles P-C4'-P energy: -5.089 tors. eta vs tors. theta energy: -5.107 Dist. restrs. and SS energy: -19.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -115.339400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.339400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.739400 (E_RNA) where: Base-Base interactions energy: -64.991 where: short stacking energy: -20.626 Base-Backbone interact. energy: -0.092 local terms energy: -28.655850 where: bonds (distance) C4'-P energy: -5.610 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -7.940 flat angles P-C4'-P energy: -2.407 tors. eta vs tors. theta energy: -6.052 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -122.550643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.550643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.950643 (E_RNA) where: Base-Base interactions energy: -70.887 where: short stacking energy: -31.543 Base-Backbone interact. energy: -0.276 local terms energy: -29.788094 where: bonds (distance) C4'-P energy: -5.713 bonds (distance) P-C4' energy: -7.842 flat angles C4'-P-C4' energy: -5.538 flat angles P-C4'-P energy: -5.320 tors. eta vs tors. theta energy: -5.376 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -128.453197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.453197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.853197 (E_RNA) where: Base-Base interactions energy: -73.146 where: short stacking energy: -28.624 Base-Backbone interact. energy: -0.123 local terms energy: -33.583852 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -5.098 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -126.905673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.905673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.109536 (E_RNA) where: Base-Base interactions energy: -68.074 where: short stacking energy: -28.716 Base-Backbone interact. energy: -0.000 local terms energy: -39.035215 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.975 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -6.426 Dist. restrs. and SS energy: -19.796 (S_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: 183 Temperature: 1.000000 Total energy: -129.306354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.306354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.706354 (E_RNA) where: Base-Base interactions energy: -68.980 where: short stacking energy: -32.851 Base-Backbone interact. energy: -0.841 local terms energy: -37.885844 where: bonds (distance) C4'-P energy: -7.431 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -8.298 flat angles P-C4'-P energy: -4.723 tors. eta vs tors. theta energy: -8.085 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -121.605318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.605318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.820018 (E_RNA) where: Base-Base interactions energy: -73.422 where: short stacking energy: -27.848 Base-Backbone interact. energy: -0.685 local terms energy: -27.712469 where: bonds (distance) C4'-P energy: -7.274 bonds (distance) P-C4' energy: -4.648 flat angles C4'-P-C4' energy: -3.876 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: -5.188 Dist. restrs. and SS energy: -19.785 (S_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: 183 Temperature: 1.100000 Total energy: -122.553909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.553909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.953909 (E_RNA) where: Base-Base interactions energy: -69.569 where: short stacking energy: -31.343 Base-Backbone interact. energy: -0.237 local terms energy: -31.148019 where: bonds (distance) C4'-P energy: -5.331 bonds (distance) P-C4' energy: -7.044 flat angles C4'-P-C4' energy: -6.423 flat angles P-C4'-P energy: -5.496 tors. eta vs tors. theta energy: -6.854 Dist. restrs. and SS energy: -21.600 (S_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: 183 Temperature: 1.150000 Total energy: -123.128968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.128968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.528968 (E_RNA) where: Base-Base interactions energy: -67.154 where: short stacking energy: -28.530 Base-Backbone interact. energy: -0.375 local terms energy: -33.999381 where: bonds (distance) C4'-P energy: -7.107 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -9.119 flat angles P-C4'-P energy: -3.606 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: -21.600 (S_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: 183 Temperature: 1.200000 Total energy: -116.262136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.262136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.463992 (E_RNA) where: Base-Base interactions energy: -66.255 where: short stacking energy: -23.803 Base-Backbone interact. energy: -0.057 local terms energy: -30.152346 where: bonds (distance) C4'-P energy: -5.155 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -6.011 flat angles P-C4'-P energy: -3.572 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: -19.798 (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: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -114.775192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.775192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.020500 (E_RNA) where: Base-Base interactions energy: -66.027 where: short stacking energy: -27.921 Base-Backbone interact. energy: 0.436 local terms energy: -29.429551 where: bonds (distance) C4'-P energy: -4.752 bonds (distance) P-C4' energy: -5.656 flat angles C4'-P-C4' energy: -5.442 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -7.359 Dist. restrs. and SS energy: -19.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -112.065559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.065559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.465559 (E_RNA) where: Base-Base interactions energy: -67.221 where: short stacking energy: -25.979 Base-Backbone interact. energy: -0.037 local terms energy: -23.207565 where: bonds (distance) C4'-P energy: -4.259 bonds (distance) P-C4' energy: -3.801 flat angles C4'-P-C4' energy: -7.223 flat angles P-C4'-P energy: -3.873 tors. eta vs tors. theta energy: -4.051 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -108.351708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.351708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.751708 (E_RNA) where: Base-Base interactions energy: -57.079 where: short stacking energy: -22.164 Base-Backbone interact. energy: -0.051 local terms energy: -29.622214 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -6.154 flat angles C4'-P-C4' energy: -7.703 flat angles P-C4'-P energy: -1.773 tors. eta vs tors. theta energy: -5.589 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -129.840414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.840414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.240414 (E_RNA) where: Base-Base interactions energy: -69.360 where: short stacking energy: -28.072 Base-Backbone interact. energy: -0.550 local terms energy: -38.330320 where: bonds (distance) C4'-P energy: -9.161 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -8.668 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -6.524 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -130.334498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.334498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.734498 (E_RNA) where: Base-Base interactions energy: -73.926 where: short stacking energy: -25.723 Base-Backbone interact. energy: -0.144 local terms energy: -34.665273 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -7.700 flat angles P-C4'-P energy: -5.632 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: -21.600 (S_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: 184 Temperature: 1.000000 Total energy: -127.686141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.686141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.086141 (E_RNA) where: Base-Base interactions energy: -68.707 where: short stacking energy: -30.813 Base-Backbone interact. energy: -0.396 local terms energy: -36.982657 where: bonds (distance) C4'-P energy: -6.726 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -8.398 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -7.033 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -122.310802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.310802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.557898 (E_RNA) where: Base-Base interactions energy: -66.935 where: short stacking energy: -31.402 Base-Backbone interact. energy: -0.004 local terms energy: -35.619003 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -5.740 flat angles C4'-P-C4' energy: -8.300 flat angles P-C4'-P energy: -4.397 tors. eta vs tors. theta energy: -9.238 Dist. restrs. and SS energy: -19.753 (S_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: 184 Temperature: 1.100000 Total energy: -121.824848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.824848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.224848 (E_RNA) where: Base-Base interactions energy: -72.544 where: short stacking energy: -28.524 Base-Backbone interact. energy: -0.009 local terms energy: -27.671432 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -5.969 flat angles C4'-P-C4' energy: -6.714 flat angles P-C4'-P energy: -3.485 tors. eta vs tors. theta energy: -3.978 Dist. restrs. and SS energy: -21.600 (S_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: 184 Temperature: 1.150000 Total energy: -117.476984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.476984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.734345 (E_RNA) where: Base-Base interactions energy: -64.796 where: short stacking energy: -31.384 Base-Backbone interact. energy: -0.003 local terms energy: -32.934616 where: bonds (distance) C4'-P energy: -7.708 bonds (distance) P-C4' energy: -8.389 flat angles C4'-P-C4' energy: -6.722 flat angles P-C4'-P energy: -2.435 tors. eta vs tors. theta energy: -7.681 Dist. restrs. and SS energy: -19.743 (S_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: 184 Temperature: 1.200000 Total energy: -119.647300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.647300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.047300 (E_RNA) where: Base-Base interactions energy: -65.937 where: short stacking energy: -27.968 Base-Backbone interact. energy: -0.003 local terms energy: -32.107637 where: bonds (distance) C4'-P energy: -7.634 bonds (distance) P-C4' energy: -5.991 flat angles C4'-P-C4' energy: -5.816 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -7.078 Dist. restrs. and SS energy: -21.600 (S_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: 184 Temperature: 1.250000 Total energy: -113.451833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.451833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.129246 (E_RNA) where: Base-Base interactions energy: -63.322 where: short stacking energy: -25.693 Base-Backbone interact. energy: -0.000 local terms energy: -32.807250 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -8.002 flat angles P-C4'-P energy: -2.522 tors. eta vs tors. theta energy: -7.641 Dist. restrs. and SS energy: -17.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -118.075698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.075698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.475698 (E_RNA) where: Base-Base interactions energy: -69.358 where: short stacking energy: -33.395 Base-Backbone interact. energy: -0.122 local terms energy: -26.995425 where: bonds (distance) C4'-P energy: -4.789 bonds (distance) P-C4' energy: -6.628 flat angles C4'-P-C4' energy: -5.761 flat angles P-C4'-P energy: -2.054 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -105.370202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.370202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.594490 (E_RNA) where: Base-Base interactions energy: -59.728 where: short stacking energy: -27.102 Base-Backbone interact. energy: -0.980 local terms energy: -24.886110 where: bonds (distance) C4'-P energy: -5.538 bonds (distance) P-C4' energy: -5.790 flat angles C4'-P-C4' energy: -7.185 flat angles P-C4'-P energy: -3.815 tors. eta vs tors. theta energy: -2.557 Dist. restrs. and SS energy: -19.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -122.987200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.987200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.387200 (E_RNA) where: Base-Base interactions energy: -67.968 where: short stacking energy: -31.227 Base-Backbone interact. energy: -0.000 local terms energy: -33.419545 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -8.079 flat angles C4'-P-C4' energy: -7.125 flat angles P-C4'-P energy: -4.604 tors. eta vs tors. theta energy: -5.179 Dist. restrs. and SS energy: -21.600 (S_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: 185 Temperature: 0.950000 Total energy: -129.340141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.340141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.740141 (E_RNA) where: Base-Base interactions energy: -73.375 where: short stacking energy: -31.520 Base-Backbone interact. energy: -0.000 local terms energy: -34.364276 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -5.560 flat angles P-C4'-P energy: -3.408 tors. eta vs tors. theta energy: -7.182 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -127.238941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.238941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.638941 (E_RNA) where: Base-Base interactions energy: -72.925 where: short stacking energy: -30.777 Base-Backbone interact. energy: -0.000 local terms energy: -32.713564 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -5.200 flat angles P-C4'-P energy: -0.898 tors. eta vs tors. theta energy: -8.829 Dist. restrs. and SS energy: -21.600 (S_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: 1.050000 Total energy: -120.729704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.729704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.129704 (E_RNA) where: Base-Base interactions energy: -67.164 where: short stacking energy: -30.065 Base-Backbone interact. energy: -0.000 local terms energy: -31.965817 where: bonds (distance) C4'-P energy: -4.785 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -7.638 flat angles P-C4'-P energy: -3.621 tors. eta vs tors. theta energy: -8.135 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -119.392308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.392308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.792308 (E_RNA) where: Base-Base interactions energy: -62.566 where: short stacking energy: -25.999 Base-Backbone interact. energy: -0.101 local terms energy: -35.124795 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -6.910 flat angles C4'-P-C4' energy: -7.614 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -6.420 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -117.723265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.723265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.994368 (E_RNA) where: Base-Base interactions energy: -68.122 where: short stacking energy: -33.131 Base-Backbone interact. energy: -0.000 local terms energy: -31.871809 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -5.604 flat angles C4'-P-C4' energy: -7.545 flat angles P-C4'-P energy: -2.427 tors. eta vs tors. theta energy: -9.295 Dist. restrs. and SS energy: -17.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -116.521375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.521375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.764521 (E_RNA) where: Base-Base interactions energy: -63.125 where: short stacking energy: -29.165 Base-Backbone interact. energy: -0.001 local terms energy: -33.638669 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -7.928 flat angles C4'-P-C4' energy: -7.596 flat angles P-C4'-P energy: -4.624 tors. eta vs tors. theta energy: -7.554 Dist. restrs. and SS energy: -19.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -117.317217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.317217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.792538 (E_RNA) where: Base-Base interactions energy: -67.263 where: short stacking energy: -30.990 Base-Backbone interact. energy: -0.000 local terms energy: -30.529825 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -7.502 flat angles C4'-P-C4' energy: -7.538 flat angles P-C4'-P energy: -0.487 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: -19.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -117.718470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.718470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.118470 (E_RNA) where: Base-Base interactions energy: -64.659 where: short stacking energy: -26.136 Base-Backbone interact. energy: -0.042 local terms energy: -31.418039 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -7.993 flat angles P-C4'-P energy: -2.128 tors. eta vs tors. theta energy: -6.427 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -104.109285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.109285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.472014 (E_RNA) where: Base-Base interactions energy: -65.163 where: short stacking energy: -21.794 Base-Backbone interact. energy: -0.063 local terms energy: -19.246405 where: bonds (distance) C4'-P energy: -3.879 bonds (distance) P-C4' energy: -5.606 flat angles C4'-P-C4' energy: -4.770 flat angles P-C4'-P energy: -3.431 tors. eta vs tors. theta energy: -1.560 Dist. restrs. and SS energy: -19.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -129.582005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.582005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.982005 (E_RNA) where: Base-Base interactions energy: -78.343 where: short stacking energy: -22.054 Base-Backbone interact. energy: 0.258 local terms energy: -29.897418 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -6.544 flat angles P-C4'-P energy: -4.823 tors. eta vs tors. theta energy: -1.316 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -126.249593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.249593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.837805 (E_RNA) where: Base-Base interactions energy: -72.324 where: short stacking energy: -36.873 Base-Backbone interact. energy: -0.008 local terms energy: -36.505436 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -8.281 flat angles C4'-P-C4' energy: -9.607 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: -6.119 Dist. restrs. and SS energy: -17.412 (S_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: 1.000000 Total energy: -123.699609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.699609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.099609 (E_RNA) where: Base-Base interactions energy: -69.851 where: short stacking energy: -32.764 Base-Backbone interact. energy: -0.804 local terms energy: -31.444133 where: bonds (distance) C4'-P energy: -5.307 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.508 flat angles P-C4'-P energy: -4.068 tors. eta vs tors. theta energy: -7.185 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -124.063169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.063169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.463169 (E_RNA) where: Base-Base interactions energy: -70.323 where: short stacking energy: -27.034 Base-Backbone interact. energy: -0.004 local terms energy: -32.135298 where: bonds (distance) C4'-P energy: -4.691 bonds (distance) P-C4' energy: -8.798 flat angles C4'-P-C4' energy: -7.138 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -126.619045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.619045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.019045 (E_RNA) where: Base-Base interactions energy: -69.706 where: short stacking energy: -34.922 Base-Backbone interact. energy: -0.001 local terms energy: -35.312982 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -7.778 flat angles C4'-P-C4' energy: -4.059 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: -8.938 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -120.558743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.558743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.958743 (E_RNA) where: Base-Base interactions energy: -65.674 where: short stacking energy: -29.124 Base-Backbone interact. energy: -0.001 local terms energy: -33.283955 where: bonds (distance) C4'-P energy: -6.321 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.554 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -3.983 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -121.881572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.881572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.392836 (E_RNA) where: Base-Base interactions energy: -63.716 where: short stacking energy: -34.218 Base-Backbone interact. energy: -0.000 local terms energy: -38.676503 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -8.559 flat angles P-C4'-P energy: -2.967 tors. eta vs tors. theta energy: -9.533 Dist. restrs. and SS energy: -19.489 (S_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: 186 Temperature: 1.250000 Total energy: -111.467880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.467880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.867880 (E_RNA) where: Base-Base interactions energy: -60.133 where: short stacking energy: -26.753 Base-Backbone interact. energy: -0.000 local terms energy: -29.734432 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -6.801 flat angles P-C4'-P energy: -2.290 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -107.605059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.605059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.340435 (E_RNA) where: Base-Base interactions energy: -57.246 where: short stacking energy: -29.453 Base-Backbone interact. energy: -0.015 local terms energy: -36.078887 where: bonds (distance) C4'-P energy: -6.681 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -6.359 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -7.526 Dist. restrs. and SS energy: -14.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -113.238898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.238898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.854914 (E_RNA) where: Base-Base interactions energy: -66.565 where: short stacking energy: -34.587 Base-Backbone interact. energy: -0.000 local terms energy: -29.289508 where: bonds (distance) C4'-P energy: -5.349 bonds (distance) P-C4' energy: -6.753 flat angles C4'-P-C4' energy: -6.484 flat angles P-C4'-P energy: -1.819 tors. eta vs tors. theta energy: -8.884 Dist. restrs. and SS energy: -17.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -129.079738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.079738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.283168 (E_RNA) where: Base-Base interactions energy: -73.964 where: short stacking energy: -28.789 Base-Backbone interact. energy: -0.009 local terms energy: -35.310276 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -5.687 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -5.743 Dist. restrs. and SS energy: -19.797 (S_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: 0.950000 Total energy: -129.047602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.047602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.447602 (E_RNA) where: Base-Base interactions energy: -72.979 where: short stacking energy: -30.904 Base-Backbone interact. energy: -1.017 local terms energy: -33.451263 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -7.718 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -122.022047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.022047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.269190 (E_RNA) where: Base-Base interactions energy: -74.675 where: short stacking energy: -23.898 Base-Backbone interact. energy: -0.005 local terms energy: -27.588906 where: bonds (distance) C4'-P energy: -1.817 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -7.711 flat angles P-C4'-P energy: -5.116 tors. eta vs tors. theta energy: -3.879 Dist. restrs. and SS energy: -19.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -124.416035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.416035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.816035 (E_RNA) where: Base-Base interactions energy: -66.013 where: short stacking energy: -31.911 Base-Backbone interact. energy: -0.984 local terms energy: -35.819118 where: bonds (distance) C4'-P energy: -6.355 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -8.065 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -7.030 Dist. restrs. and SS energy: -21.600 (S_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: 187 Temperature: 1.100000 Total energy: -124.160853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.160853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.560853 (E_RNA) where: Base-Base interactions energy: -69.266 where: short stacking energy: -34.481 Base-Backbone interact. energy: -1.054 local terms energy: -32.241225 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -6.618 flat angles C4'-P-C4' energy: -7.195 flat angles P-C4'-P energy: -4.879 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -117.791845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.791845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.191845 (E_RNA) where: Base-Base interactions energy: -68.755 where: short stacking energy: -29.642 Base-Backbone interact. energy: -0.000 local terms energy: -27.436627 where: bonds (distance) C4'-P energy: -5.013 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -6.216 flat angles P-C4'-P energy: -1.652 tors. eta vs tors. theta energy: -5.490 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -116.997738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.997738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.397738 (E_RNA) where: Base-Base interactions energy: -68.239 where: short stacking energy: -28.191 Base-Backbone interact. energy: -0.003 local terms energy: -27.156089 where: bonds (distance) C4'-P energy: -7.182 bonds (distance) P-C4' energy: -7.818 flat angles C4'-P-C4' energy: -5.386 flat angles P-C4'-P energy: -1.995 tors. eta vs tors. theta energy: -4.775 Dist. restrs. and SS energy: -21.600 (S_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: 1.250000 Total energy: -111.787476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.787476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.601492 (E_RNA) where: Base-Base interactions energy: -61.537 where: short stacking energy: -26.502 Base-Backbone interact. energy: -1.054 local terms energy: -30.010521 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -6.051 flat angles C4'-P-C4' energy: -6.240 flat angles P-C4'-P energy: -5.352 tors. eta vs tors. theta energy: -4.709 Dist. restrs. and SS energy: -19.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -115.020436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.020436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.228470 (E_RNA) where: Base-Base interactions energy: -63.043 where: short stacking energy: -23.526 Base-Backbone interact. energy: -0.109 local terms energy: -32.076247 where: bonds (distance) C4'-P energy: -6.301 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -8.844 flat angles P-C4'-P energy: -3.674 tors. eta vs tors. theta energy: -4.133 Dist. restrs. and SS energy: -19.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -112.214666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.214666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.450460 (E_RNA) where: Base-Base interactions energy: -59.703 where: short stacking energy: -23.389 Base-Backbone interact. energy: -0.045 local terms energy: -32.703040 where: bonds (distance) C4'-P energy: -8.399 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -5.068 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: -6.267 Dist. restrs. and SS energy: -19.764 (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: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -131.757286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.757286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.157286 (E_RNA) where: Base-Base interactions energy: -75.013 where: short stacking energy: -32.759 Base-Backbone interact. energy: -0.001 local terms energy: -35.143113 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -7.702 flat angles C4'-P-C4' energy: -8.423 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -127.013210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.013210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.413210 (E_RNA) where: Base-Base interactions energy: -71.613 where: short stacking energy: -25.047 Base-Backbone interact. energy: -0.394 local terms energy: -33.405639 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.097 flat angles C4'-P-C4' energy: -6.280 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -7.039 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -124.829711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.829711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.229711 (E_RNA) where: Base-Base interactions energy: -67.471 where: short stacking energy: -33.437 Base-Backbone interact. energy: -0.128 local terms energy: -35.630599 where: bonds (distance) C4'-P energy: -7.001 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.278 flat angles P-C4'-P energy: -3.574 tors. eta vs tors. theta energy: -8.436 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -120.778896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.778896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.178896 (E_RNA) where: Base-Base interactions energy: -69.052 where: short stacking energy: -27.263 Base-Backbone interact. energy: -0.122 local terms energy: -30.004306 where: bonds (distance) C4'-P energy: -5.323 bonds (distance) P-C4' energy: -7.162 flat angles C4'-P-C4' energy: -7.841 flat angles P-C4'-P energy: -2.048 tors. eta vs tors. theta energy: -7.631 Dist. restrs. and SS energy: -21.600 (S_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: 188 Temperature: 1.100000 Total energy: -120.325634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.325634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.566007 (E_RNA) where: Base-Base interactions energy: -66.887 where: short stacking energy: -31.170 Base-Backbone interact. energy: -0.550 local terms energy: -33.128783 where: bonds (distance) C4'-P energy: -4.586 bonds (distance) P-C4' energy: -7.470 flat angles C4'-P-C4' energy: -7.276 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -7.882 Dist. restrs. and SS energy: -19.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -121.604995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.604995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.004995 (E_RNA) where: Base-Base interactions energy: -70.347 where: short stacking energy: -26.103 Base-Backbone interact. energy: -0.003 local terms energy: -29.654171 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -4.141 flat angles C4'-P-C4' energy: -6.643 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -4.763 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -109.232867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.232867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.531098 (E_RNA) where: Base-Base interactions energy: -63.337 where: short stacking energy: -24.271 Base-Backbone interact. energy: -0.003 local terms energy: -26.190610 where: bonds (distance) C4'-P energy: -5.725 bonds (distance) P-C4' energy: -5.401 flat angles C4'-P-C4' energy: -6.950 flat angles P-C4'-P energy: -4.619 tors. eta vs tors. theta energy: -3.496 Dist. restrs. and SS energy: -19.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -111.780216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.780216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.811681 (E_RNA) where: Base-Base interactions energy: -63.714 where: short stacking energy: -33.404 Base-Backbone interact. energy: -0.850 local terms energy: -29.247398 where: bonds (distance) C4'-P energy: -4.677 bonds (distance) P-C4' energy: -5.346 flat angles C4'-P-C4' energy: -7.282 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -6.688 Dist. restrs. and SS energy: -17.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -111.076955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.076955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.476955 (E_RNA) where: Base-Base interactions energy: -60.320 where: short stacking energy: -24.460 Base-Backbone interact. energy: -0.311 local terms energy: -28.846126 where: bonds (distance) C4'-P energy: -6.176 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -5.416 flat angles P-C4'-P energy: -4.508 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -108.974903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.974903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.211940 (E_RNA) where: Base-Base interactions energy: -57.721 where: short stacking energy: -23.814 Base-Backbone interact. energy: -0.002 local terms energy: -31.488372 where: bonds (distance) C4'-P energy: -7.162 bonds (distance) P-C4' energy: -6.901 flat angles C4'-P-C4' energy: -7.852 flat angles P-C4'-P energy: -4.122 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: -19.763 (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: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -125.116085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.116085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.516085 (E_RNA) where: Base-Base interactions energy: -74.869 where: short stacking energy: -31.040 Base-Backbone interact. energy: -0.009 local terms energy: -28.637742 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -7.269 flat angles C4'-P-C4' energy: -3.876 flat angles P-C4'-P energy: -2.033 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: -21.600 (S_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: 189 Temperature: 0.950000 Total energy: -131.042769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.042769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.442769 (E_RNA) where: Base-Base interactions energy: -74.909 where: short stacking energy: -28.270 Base-Backbone interact. energy: -0.000 local terms energy: -34.533862 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -5.749 flat angles P-C4'-P energy: -3.609 tors. eta vs tors. theta energy: -6.481 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -129.183365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.183365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.583365 (E_RNA) where: Base-Base interactions energy: -71.961 where: short stacking energy: -31.699 Base-Backbone interact. energy: -0.000 local terms energy: -35.622644 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.741 flat angles P-C4'-P energy: -3.171 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -120.901320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.901320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.301320 (E_RNA) where: Base-Base interactions energy: -63.792 where: short stacking energy: -29.329 Base-Backbone interact. energy: -0.000 local terms energy: -35.509036 where: bonds (distance) C4'-P energy: -5.695 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.528 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: -21.600 (S_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: 189 Temperature: 1.100000 Total energy: -121.649466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.649466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.359673 (E_RNA) where: Base-Base interactions energy: -74.802 where: short stacking energy: -27.645 Base-Backbone interact. energy: -0.004 local terms energy: -29.553865 where: bonds (distance) C4'-P energy: -6.674 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -6.932 flat angles P-C4'-P energy: -1.715 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: -17.290 (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: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -117.894091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.894091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.294091 (E_RNA) where: Base-Base interactions energy: -64.835 where: short stacking energy: -24.610 Base-Backbone interact. energy: 0.005 local terms energy: -31.463848 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -7.090 flat angles C4'-P-C4' energy: -6.548 flat angles P-C4'-P energy: -3.444 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -108.331955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.331955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.975017 (E_RNA) where: Base-Base interactions energy: -60.060 where: short stacking energy: -25.945 Base-Backbone interact. energy: -0.035 local terms energy: -32.880063 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -7.733 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: -2.974 Dist. restrs. and SS energy: -15.357 (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: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -116.713544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.713544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.666628 (E_RNA) where: Base-Base interactions energy: -74.109 where: short stacking energy: -20.038 Base-Backbone interact. energy: -0.065 local terms energy: -29.492355 where: bonds (distance) C4'-P energy: -7.852 bonds (distance) P-C4' energy: -5.963 flat angles C4'-P-C4' energy: -7.113 flat angles P-C4'-P energy: -4.596 tors. eta vs tors. theta energy: -3.969 Dist. restrs. and SS energy: -13.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -116.543097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.543097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.783341 (E_RNA) where: Base-Base interactions energy: -62.669 where: short stacking energy: -27.707 Base-Backbone interact. energy: -0.441 local terms energy: -33.673250 where: bonds (distance) C4'-P energy: -4.821 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -5.521 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -7.074 Dist. restrs. and SS energy: -19.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -120.435839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.435839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.677395 (E_RNA) where: Base-Base interactions energy: -69.763 where: short stacking energy: -30.282 Base-Backbone interact. energy: -1.089 local terms energy: -29.825281 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -4.358 flat angles C4'-P-C4' energy: -5.186 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: -19.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -123.803147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.803147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.203147 (E_RNA) where: Base-Base interactions energy: -68.773 where: short stacking energy: -27.814 Base-Backbone interact. energy: -0.000 local terms energy: -33.429799 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -8.504 flat angles P-C4'-P energy: -3.373 tors. eta vs tors. theta energy: -4.621 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -126.439488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.439488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.839488 (E_RNA) where: Base-Base interactions energy: -68.685 where: short stacking energy: -26.343 Base-Backbone interact. energy: -0.010 local terms energy: -36.144533 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -7.447 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -4.661 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -124.526673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.526673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.926673 (E_RNA) where: Base-Base interactions energy: -69.237 where: short stacking energy: -23.861 Base-Backbone interact. energy: -0.002 local terms energy: -33.687592 where: bonds (distance) C4'-P energy: -6.955 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -6.690 flat angles P-C4'-P energy: -3.256 tors. eta vs tors. theta energy: -7.696 Dist. restrs. and SS energy: -21.600 (S_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: 190 Temperature: 1.050000 Total energy: -118.578704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.578704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.801943 (E_RNA) where: Base-Base interactions energy: -68.625 where: short stacking energy: -31.409 Base-Backbone interact. energy: -0.002 local terms energy: -30.175668 where: bonds (distance) C4'-P energy: -4.755 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -4.861 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -5.483 Dist. restrs. and SS energy: -19.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -124.795873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.795873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.195873 (E_RNA) where: Base-Base interactions energy: -70.429 where: short stacking energy: -31.065 Base-Backbone interact. energy: -0.000 local terms energy: -32.767157 where: bonds (distance) C4'-P energy: -7.460 bonds (distance) P-C4' energy: -7.628 flat angles C4'-P-C4' energy: -6.726 flat angles P-C4'-P energy: -2.692 tors. eta vs tors. theta energy: -8.260 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -121.440099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.440099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.840099 (E_RNA) where: Base-Base interactions energy: -63.484 where: short stacking energy: -23.981 Base-Backbone interact. energy: -0.552 local terms energy: -35.804333 where: bonds (distance) C4'-P energy: -6.947 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -7.973 flat angles P-C4'-P energy: -4.914 tors. eta vs tors. theta energy: -8.021 Dist. restrs. and SS energy: -21.600 (S_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: 190 Temperature: 1.200000 Total energy: -114.436967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.436967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.857403 (E_RNA) where: Base-Base interactions energy: -67.388 where: short stacking energy: -33.095 Base-Backbone interact. energy: -0.001 local terms energy: -29.468362 where: bonds (distance) C4'-P energy: -1.965 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -5.610 flat angles P-C4'-P energy: -5.066 tors. eta vs tors. theta energy: -8.711 Dist. restrs. and SS energy: -17.580 (S_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: 1.250000 Total energy: -108.636485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.636485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.036485 (E_RNA) where: Base-Base interactions energy: -62.706 where: short stacking energy: -26.173 Base-Backbone interact. energy: -0.031 local terms energy: -24.299886 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -3.719 flat angles C4'-P-C4' energy: -6.562 flat angles P-C4'-P energy: -1.968 tors. eta vs tors. theta energy: -5.734 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -114.654274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.654274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.054274 (E_RNA) where: Base-Base interactions energy: -67.529 where: short stacking energy: -25.812 Base-Backbone interact. energy: -0.011 local terms energy: -25.514204 where: bonds (distance) C4'-P energy: -6.785 bonds (distance) P-C4' energy: -5.480 flat angles C4'-P-C4' energy: -5.327 flat angles P-C4'-P energy: -4.707 tors. eta vs tors. theta energy: -3.215 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -118.724160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.724160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.944452 (E_RNA) where: Base-Base interactions energy: -69.275 where: short stacking energy: -25.730 Base-Backbone interact. energy: -0.000 local terms energy: -29.669674 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -4.312 flat angles P-C4'-P energy: -3.892 tors. eta vs tors. theta energy: -5.881 Dist. restrs. and SS energy: -19.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -128.765612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.765612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.165612 (E_RNA) where: Base-Base interactions energy: -73.803 where: short stacking energy: -30.510 Base-Backbone interact. energy: -0.449 local terms energy: -32.913577 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -7.288 flat angles P-C4'-P energy: -3.697 tors. eta vs tors. theta energy: -4.526 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -125.005665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.005665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.405665 (E_RNA) where: Base-Base interactions energy: -68.300 where: short stacking energy: -31.543 Base-Backbone interact. energy: -0.001 local terms energy: -35.104300 where: bonds (distance) C4'-P energy: -8.665 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -8.174 flat angles P-C4'-P energy: -1.664 tors. eta vs tors. theta energy: -8.190 Dist. restrs. and SS energy: -21.600 (S_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: 191 Temperature: 1.000000 Total energy: -123.754200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.754200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.154200 (E_RNA) where: Base-Base interactions energy: -66.175 where: short stacking energy: -31.255 Base-Backbone interact. energy: -0.550 local terms energy: -35.429581 where: bonds (distance) C4'-P energy: -6.454 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.184 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -5.501 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -118.685465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.685465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.085465 (E_RNA) where: Base-Base interactions energy: -63.234 where: short stacking energy: -27.414 Base-Backbone interact. energy: -0.001 local terms energy: -33.851041 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -6.843 flat angles C4'-P-C4' energy: -7.912 flat angles P-C4'-P energy: -4.687 tors. eta vs tors. theta energy: -6.358 Dist. restrs. and SS energy: -21.600 (S_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: 191 Temperature: 1.100000 Total energy: -117.362062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.362062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.720743 (E_RNA) where: Base-Base interactions energy: -67.166 where: short stacking energy: -33.904 Base-Backbone interact. energy: -0.001 local terms energy: -30.553136 where: bonds (distance) C4'-P energy: -8.299 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -5.182 flat angles P-C4'-P energy: -4.052 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: -19.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -120.136926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.136926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.536926 (E_RNA) where: Base-Base interactions energy: -66.601 where: short stacking energy: -29.960 Base-Backbone interact. energy: 0.163 local terms energy: -32.099022 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -7.411 flat angles C4'-P-C4' energy: -8.837 flat angles P-C4'-P energy: -1.973 tors. eta vs tors. theta energy: -5.669 Dist. restrs. and SS energy: -21.600 (S_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: 191 Temperature: 1.200000 Total energy: -119.443863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.443863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.843863 (E_RNA) where: Base-Base interactions energy: -69.289 where: short stacking energy: -30.468 Base-Backbone interact. energy: 1.587 local terms energy: -30.142201 where: bonds (distance) C4'-P energy: -2.848 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -7.244 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -117.585994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.585994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.985994 (E_RNA) where: Base-Base interactions energy: -67.169 where: short stacking energy: -31.519 Base-Backbone interact. energy: 1.095 local terms energy: -29.912072 where: bonds (distance) C4'-P energy: -6.299 bonds (distance) P-C4' energy: -5.470 flat angles C4'-P-C4' energy: -8.061 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -4.139 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -113.524051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.524051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.924051 (E_RNA) where: Base-Base interactions energy: -67.048 where: short stacking energy: -21.279 Base-Backbone interact. energy: -0.012 local terms energy: -24.863870 where: bonds (distance) C4'-P energy: -2.832 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -5.927 flat angles P-C4'-P energy: -4.167 tors. eta vs tors. theta energy: -3.654 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -108.740172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.740172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.950200 (E_RNA) where: Base-Base interactions energy: -57.797 where: short stacking energy: -25.787 Base-Backbone interact. energy: -0.008 local terms energy: -33.144932 where: bonds (distance) C4'-P energy: -6.702 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.878 flat angles P-C4'-P energy: -4.541 tors. eta vs tors. theta energy: -4.940 Dist. restrs. and SS energy: -17.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -129.273754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.273754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.673754 (E_RNA) where: Base-Base interactions energy: -77.545 where: short stacking energy: -29.909 Base-Backbone interact. energy: -1.439 local terms energy: -28.688925 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -6.471 flat angles C4'-P-C4' energy: -6.369 flat angles P-C4'-P energy: -3.863 tors. eta vs tors. theta energy: -4.950 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -130.239095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.239095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.639095 (E_RNA) where: Base-Base interactions energy: -71.716 where: short stacking energy: -29.509 Base-Backbone interact. energy: -0.001 local terms energy: -36.922551 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -7.321 flat angles C4'-P-C4' energy: -8.004 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -8.276 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -125.145527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.145527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.545527 (E_RNA) where: Base-Base interactions energy: -68.306 where: short stacking energy: -26.532 Base-Backbone interact. energy: -0.223 local terms energy: -35.015928 where: bonds (distance) C4'-P energy: -7.438 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -4.794 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: -8.684 Dist. restrs. and SS energy: -21.600 (S_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: 192 Temperature: 1.050000 Total energy: -129.322375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.322375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.722375 (E_RNA) where: Base-Base interactions energy: -76.151 where: short stacking energy: -22.951 Base-Backbone interact. energy: -0.689 local terms energy: -30.882144 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -5.176 flat angles C4'-P-C4' energy: -6.454 flat angles P-C4'-P energy: -5.064 tors. eta vs tors. theta energy: -6.040 Dist. restrs. and SS energy: -21.600 (S_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: 192 Temperature: 1.100000 Total energy: -118.609879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.609879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.009879 (E_RNA) where: Base-Base interactions energy: -68.609 where: short stacking energy: -31.238 Base-Backbone interact. energy: -0.003 local terms energy: -28.397881 where: bonds (distance) C4'-P energy: -6.221 bonds (distance) P-C4' energy: -6.882 flat angles C4'-P-C4' energy: -5.427 flat angles P-C4'-P energy: -1.149 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: -21.600 (S_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: 192 Temperature: 1.150000 Total energy: -119.738295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.738295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.944163 (E_RNA) where: Base-Base interactions energy: -69.542 where: short stacking energy: -26.812 Base-Backbone interact. energy: -0.095 local terms energy: -32.306842 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.342 flat angles P-C4'-P energy: -4.329 tors. eta vs tors. theta energy: -4.478 Dist. restrs. and SS energy: -17.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -119.763771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.763771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.146768 (E_RNA) where: Base-Base interactions energy: -74.568 where: short stacking energy: -27.019 Base-Backbone interact. energy: -0.001 local terms energy: -27.577655 where: bonds (distance) C4'-P energy: -6.267 bonds (distance) P-C4' energy: -7.732 flat angles C4'-P-C4' energy: -5.932 flat angles P-C4'-P energy: -1.316 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: -17.617 (S_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: 192 Temperature: 1.250000 Total energy: -117.634072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.634072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.034072 (E_RNA) where: Base-Base interactions energy: -62.012 where: short stacking energy: -25.110 Base-Backbone interact. energy: -0.006 local terms energy: -34.016569 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -7.213 flat angles P-C4'-P energy: -5.355 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -118.466998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.466998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.736176 (E_RNA) where: Base-Base interactions energy: -70.042 where: short stacking energy: -21.932 Base-Backbone interact. energy: -0.000 local terms energy: -28.693694 where: bonds (distance) C4'-P energy: -8.304 bonds (distance) P-C4' energy: -6.541 flat angles C4'-P-C4' energy: -5.428 flat angles P-C4'-P energy: -3.824 tors. eta vs tors. theta energy: -4.596 Dist. restrs. and SS energy: -19.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -113.005360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.005360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.405360 (E_RNA) where: Base-Base interactions energy: -64.066 where: short stacking energy: -25.710 Base-Backbone interact. energy: -0.404 local terms energy: -26.935356 where: bonds (distance) C4'-P energy: -5.916 bonds (distance) P-C4' energy: -6.162 flat angles C4'-P-C4' energy: -2.655 flat angles P-C4'-P energy: -5.290 tors. eta vs tors. theta energy: -6.912 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -131.245983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.245983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.645983 (E_RNA) where: Base-Base interactions energy: -71.692 where: short stacking energy: -31.447 Base-Backbone interact. energy: -0.987 local terms energy: -36.967336 where: bonds (distance) C4'-P energy: -8.180 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -8.575 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -5.715 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -123.908386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.908386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.308386 (E_RNA) where: Base-Base interactions energy: -70.837 where: short stacking energy: -27.414 Base-Backbone interact. energy: -1.645 local terms energy: -29.825730 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -7.739 flat angles C4'-P-C4' energy: -5.610 flat angles P-C4'-P energy: -3.032 tors. eta vs tors. theta energy: -7.393 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -123.282836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.282836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.682836 (E_RNA) where: Base-Base interactions energy: -66.666 where: short stacking energy: -32.084 Base-Backbone interact. energy: -0.000 local terms energy: -35.016529 where: bonds (distance) C4'-P energy: -6.429 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -7.770 flat angles P-C4'-P energy: -1.689 tors. eta vs tors. theta energy: -9.802 Dist. restrs. and SS energy: -21.600 (S_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: 193 Temperature: 1.050000 Total energy: -121.753540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.753540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.153540 (E_RNA) where: Base-Base interactions energy: -69.154 where: short stacking energy: -33.227 Base-Backbone interact. energy: -0.000 local terms energy: -30.999483 where: bonds (distance) C4'-P energy: -5.398 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -6.472 flat angles P-C4'-P energy: -3.748 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: -21.600 (S_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: 193 Temperature: 1.100000 Total energy: -116.353762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.353762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.575814 (E_RNA) where: Base-Base interactions energy: -67.871 where: short stacking energy: -19.855 Base-Backbone interact. energy: -0.003 local terms energy: -28.701087 where: bonds (distance) C4'-P energy: -5.526 bonds (distance) P-C4' energy: -7.815 flat angles C4'-P-C4' energy: -5.930 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -2.578 Dist. restrs. and SS energy: -19.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -119.967443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.967443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.367443 (E_RNA) where: Base-Base interactions energy: -62.177 where: short stacking energy: -25.378 Base-Backbone interact. energy: -0.001 local terms energy: -36.189896 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.372 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -6.314 Dist. restrs. and SS energy: -21.600 (S_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: 193 Temperature: 1.200000 Total energy: -119.515122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.515122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.733878 (E_RNA) where: Base-Base interactions energy: -67.326 where: short stacking energy: -23.825 Base-Backbone interact. energy: -0.128 local terms energy: -32.279248 where: bonds (distance) C4'-P energy: -7.646 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -6.132 flat angles P-C4'-P energy: -5.863 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: -19.781 (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: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -120.691076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.691076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.091076 (E_RNA) where: Base-Base interactions energy: -65.417 where: short stacking energy: -28.870 Base-Backbone interact. energy: -0.001 local terms energy: -33.673107 where: bonds (distance) C4'-P energy: -5.982 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -8.489 flat angles P-C4'-P energy: -1.819 tors. eta vs tors. theta energy: -8.725 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -120.842636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.842636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.242636 (E_RNA) where: Base-Base interactions energy: -65.132 where: short stacking energy: -29.282 Base-Backbone interact. energy: -0.002 local terms energy: -34.108781 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -8.781 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -4.841 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -113.399601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.399601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.799601 (E_RNA) where: Base-Base interactions energy: -63.444 where: short stacking energy: -24.876 Base-Backbone interact. energy: -0.011 local terms energy: -28.345239 where: bonds (distance) C4'-P energy: -6.645 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -4.746 flat angles P-C4'-P energy: -1.457 tors. eta vs tors. theta energy: -6.853 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -130.258194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.258194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.658194 (E_RNA) where: Base-Base interactions energy: -67.850 where: short stacking energy: -31.729 Base-Backbone interact. energy: -0.807 local terms energy: -40.000596 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.766 flat angles C4'-P-C4' energy: -8.546 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: -21.600 (S_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: 194 Temperature: 0.950000 Total energy: -123.232615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.232615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.632615 (E_RNA) where: Base-Base interactions energy: -69.467 where: short stacking energy: -31.559 Base-Backbone interact. energy: 0.458 local terms energy: -32.623380 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -6.733 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: -21.600 (S_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: 194 Temperature: 1.000000 Total energy: -126.645241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.645241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.045241 (E_RNA) where: Base-Base interactions energy: -75.392 where: short stacking energy: -24.803 Base-Backbone interact. energy: -0.199 local terms energy: -29.454085 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -6.831 flat angles P-C4'-P energy: -2.193 tors. eta vs tors. theta energy: -4.610 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -126.620390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.620390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.020390 (E_RNA) where: Base-Base interactions energy: -67.851 where: short stacking energy: -32.683 Base-Backbone interact. energy: -0.786 local terms energy: -36.383437 where: bonds (distance) C4'-P energy: -6.321 bonds (distance) P-C4' energy: -8.181 flat angles C4'-P-C4' energy: -7.313 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.100000 Total energy: -111.545365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.545365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.254217 (E_RNA) where: Base-Base interactions energy: -64.340 where: short stacking energy: -22.185 Base-Backbone interact. energy: -0.010 local terms energy: -31.904521 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -7.606 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -2.455 Dist. restrs. and SS energy: -15.291 (S_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: 194 Temperature: 1.150000 Total energy: -122.861915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.861915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.261915 (E_RNA) where: Base-Base interactions energy: -70.714 where: short stacking energy: -30.916 Base-Backbone interact. energy: -0.001 local terms energy: -30.547784 where: bonds (distance) C4'-P energy: -6.210 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -5.846 flat angles P-C4'-P energy: -5.775 tors. eta vs tors. theta energy: -5.881 Dist. restrs. and SS energy: -21.600 (S_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: 194 Temperature: 1.200000 Total energy: -122.004716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.004716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.241534 (E_RNA) where: Base-Base interactions energy: -68.083 where: short stacking energy: -27.800 Base-Backbone interact. energy: -0.842 local terms energy: -33.316204 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -8.774 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -3.345 tors. eta vs tors. theta energy: -5.940 Dist. restrs. and SS energy: -19.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -112.327437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.327437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.727437 (E_RNA) where: Base-Base interactions energy: -62.051 where: short stacking energy: -20.064 Base-Backbone interact. energy: -0.573 local terms energy: -28.104349 where: bonds (distance) C4'-P energy: -4.782 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -7.174 flat angles P-C4'-P energy: -5.405 tors. eta vs tors. theta energy: -1.684 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -111.390271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.390271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.790271 (E_RNA) where: Base-Base interactions energy: -64.626 where: short stacking energy: -22.680 Base-Backbone interact. energy: -0.000 local terms energy: -25.163494 where: bonds (distance) C4'-P energy: -5.804 bonds (distance) P-C4' energy: -4.408 flat angles C4'-P-C4' energy: -5.554 flat angles P-C4'-P energy: -2.668 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -117.981194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.981194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.381194 (E_RNA) where: Base-Base interactions energy: -65.024 where: short stacking energy: -29.529 Base-Backbone interact. energy: -0.001 local terms energy: -31.356039 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -6.082 flat angles C4'-P-C4' energy: -7.214 flat angles P-C4'-P energy: -4.433 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -126.987341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.987341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.387341 (E_RNA) where: Base-Base interactions energy: -73.780 where: short stacking energy: -31.604 Base-Backbone interact. energy: -0.001 local terms energy: -31.606710 where: bonds (distance) C4'-P energy: -6.612 bonds (distance) P-C4' energy: -6.864 flat angles C4'-P-C4' energy: -3.246 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -8.617 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -128.884150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.884150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.284150 (E_RNA) where: Base-Base interactions energy: -71.810 where: short stacking energy: -29.883 Base-Backbone interact. energy: -0.001 local terms energy: -35.473801 where: bonds (distance) C4'-P energy: -6.718 bonds (distance) P-C4' energy: -7.530 flat angles C4'-P-C4' energy: -7.256 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: -21.600 (S_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: 195 Temperature: 1.000000 Total energy: -128.310440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.310440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.710440 (E_RNA) where: Base-Base interactions energy: -72.470 where: short stacking energy: -31.600 Base-Backbone interact. energy: -0.002 local terms energy: -34.238589 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -6.082 flat angles C4'-P-C4' energy: -5.162 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -112.535985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.535985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.418767 (E_RNA) where: Base-Base interactions energy: -57.978 where: short stacking energy: -25.225 Base-Backbone interact. energy: -0.478 local terms energy: -36.962603 where: bonds (distance) C4'-P energy: -6.715 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -9.223 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -5.881 Dist. restrs. and SS energy: -17.117 (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: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -120.686129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.686129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.899024 (E_RNA) where: Base-Base interactions energy: -66.980 where: short stacking energy: -29.401 Base-Backbone interact. energy: -0.002 local terms energy: -33.917123 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -6.857 flat angles C4'-P-C4' energy: -5.307 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: -19.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -120.277615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.277615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.621723 (E_RNA) where: Base-Base interactions energy: -73.081 where: short stacking energy: -18.394 Base-Backbone interact. energy: -0.006 local terms energy: -27.535482 where: bonds (distance) C4'-P energy: -8.851 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.496 flat angles P-C4'-P energy: -0.703 tors. eta vs tors. theta energy: -4.082 Dist. restrs. and SS energy: -19.656 (S_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: 195 Temperature: 1.200000 Total energy: -116.701082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.701082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.101082 (E_RNA) where: Base-Base interactions energy: -65.115 where: short stacking energy: -30.985 Base-Backbone interact. energy: -0.140 local terms energy: -29.845659 where: bonds (distance) C4'-P energy: -4.565 bonds (distance) P-C4' energy: -4.849 flat angles C4'-P-C4' energy: -7.477 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -117.951538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.951538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.351538 (E_RNA) where: Base-Base interactions energy: -62.128 where: short stacking energy: -25.514 Base-Backbone interact. energy: -0.000 local terms energy: -34.223404 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -7.981 flat angles P-C4'-P energy: -3.602 tors. eta vs tors. theta energy: -6.979 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -111.864298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.864298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.264298 (E_RNA) where: Base-Base interactions energy: -63.138 where: short stacking energy: -32.124 Base-Backbone interact. energy: -0.000 local terms energy: -27.125687 where: bonds (distance) C4'-P energy: -2.884 bonds (distance) P-C4' energy: -4.016 flat angles C4'-P-C4' energy: -6.910 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -106.203448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.203448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.721906 (E_RNA) where: Base-Base interactions energy: -59.620 where: short stacking energy: -20.132 Base-Backbone interact. energy: -0.002 local terms energy: -29.099924 where: bonds (distance) C4'-P energy: -6.098 bonds (distance) P-C4' energy: -8.044 flat angles C4'-P-C4' energy: -7.377 flat angles P-C4'-P energy: -3.264 tors. eta vs tors. theta energy: -4.317 Dist. restrs. and SS energy: -17.482 (S_DIST_RNA) chem. 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: -128.323195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.323195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.723195 (E_RNA) where: Base-Base interactions energy: -68.475 where: short stacking energy: -33.133 Base-Backbone interact. energy: -0.268 local terms energy: -37.980675 where: bonds (distance) C4'-P energy: -6.666 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -9.302 flat angles P-C4'-P energy: -4.599 tors. eta vs tors. theta energy: -8.537 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -127.453264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.453264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.853264 (E_RNA) where: Base-Base interactions energy: -69.598 where: short stacking energy: -30.260 Base-Backbone interact. energy: -0.865 local terms energy: -35.390567 where: bonds (distance) C4'-P energy: -8.006 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -6.983 flat angles P-C4'-P energy: -3.786 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: -21.600 (S_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: 196 Temperature: 1.000000 Total energy: -122.051165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.051165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.451165 (E_RNA) where: Base-Base interactions energy: -64.324 where: short stacking energy: -28.258 Base-Backbone interact. energy: -0.001 local terms energy: -36.125801 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -2.857 tors. eta vs tors. theta energy: -7.908 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -117.535256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.535256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.935256 (E_RNA) where: Base-Base interactions energy: -64.693 where: short stacking energy: -27.455 Base-Backbone interact. energy: -0.000 local terms energy: -31.241908 where: bonds (distance) C4'-P energy: -7.455 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -6.890 flat angles P-C4'-P energy: -1.907 tors. eta vs tors. theta energy: -6.153 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.100000 Total energy: -124.020679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.020679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420679 (E_RNA) where: Base-Base interactions energy: -65.461 where: short stacking energy: -32.806 Base-Backbone interact. energy: -0.000 local terms energy: -36.959491 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.301 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -115.894413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.894413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.309962 (E_RNA) where: Base-Base interactions energy: -70.144 where: short stacking energy: -29.700 Base-Backbone interact. energy: -0.001 local terms energy: -30.164382 where: bonds (distance) C4'-P energy: -6.566 bonds (distance) P-C4' energy: -7.702 flat angles C4'-P-C4' energy: -5.582 flat angles P-C4'-P energy: -2.480 tors. eta vs tors. theta energy: -7.834 Dist. restrs. and SS energy: -15.584 (S_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: 196 Temperature: 1.200000 Total energy: -115.858554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.858554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.089210 (E_RNA) where: Base-Base interactions energy: -65.993 where: short stacking energy: -27.764 Base-Backbone interact. energy: -0.020 local terms energy: -30.076541 where: bonds (distance) C4'-P energy: -8.958 bonds (distance) P-C4' energy: -4.969 flat angles C4'-P-C4' energy: -7.861 flat angles P-C4'-P energy: -2.686 tors. eta vs tors. theta energy: -5.603 Dist. restrs. and SS energy: -19.769 (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: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -117.649694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.649694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.049694 (E_RNA) where: Base-Base interactions energy: -66.600 where: short stacking energy: -32.421 Base-Backbone interact. energy: -0.796 local terms energy: -28.654568 where: bonds (distance) C4'-P energy: -4.240 bonds (distance) P-C4' energy: -3.797 flat angles C4'-P-C4' energy: -6.870 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: -8.749 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -107.091780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.091780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.491780 (E_RNA) where: Base-Base interactions energy: -55.026 where: short stacking energy: -21.631 Base-Backbone interact. energy: -1.313 local terms energy: -29.152679 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -5.612 flat angles P-C4'-P energy: -3.229 tors. eta vs tors. theta energy: -4.315 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -112.636369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.636369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.877584 (E_RNA) where: Base-Base interactions energy: -62.124 where: short stacking energy: -27.182 Base-Backbone interact. energy: -0.083 local terms energy: -30.670408 where: bonds (distance) C4'-P energy: -6.300 bonds (distance) P-C4' energy: -6.343 flat angles C4'-P-C4' energy: -7.818 flat angles P-C4'-P energy: -4.255 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: -19.759 (S_DIST_RNA) chem. 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: -127.411604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.411604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.619110 (E_RNA) where: Base-Base interactions energy: -76.324 where: short stacking energy: -32.002 Base-Backbone interact. energy: -0.852 local terms energy: -30.442779 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -6.942 flat angles C4'-P-C4' energy: -3.810 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -5.346 Dist. restrs. and SS energy: -19.792 (S_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: 197 Temperature: 0.950000 Total energy: -126.018474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.018474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.418474 (E_RNA) where: Base-Base interactions energy: -69.900 where: short stacking energy: -33.359 Base-Backbone interact. energy: -0.000 local terms energy: -34.518226 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -6.980 flat angles C4'-P-C4' energy: -6.707 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -7.897 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -127.158661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.158661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.558661 (E_RNA) where: Base-Base interactions energy: -72.390 where: short stacking energy: -33.751 Base-Backbone interact. energy: -0.000 local terms energy: -33.167987 where: bonds (distance) C4'-P energy: -5.655 bonds (distance) P-C4' energy: -5.189 flat angles C4'-P-C4' energy: -7.585 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -8.955 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -126.645109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.645109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.045109 (E_RNA) where: Base-Base interactions energy: -76.577 where: short stacking energy: -31.176 Base-Backbone interact. energy: -0.156 local terms energy: -28.312353 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -1.786 flat angles P-C4'-P energy: -3.964 tors. eta vs tors. theta energy: -6.997 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -117.451973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.451973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.681254 (E_RNA) where: Base-Base interactions energy: -67.268 where: short stacking energy: -24.046 Base-Backbone interact. energy: -0.503 local terms energy: -29.910701 where: bonds (distance) C4'-P energy: -7.452 bonds (distance) P-C4' energy: -7.760 flat angles C4'-P-C4' energy: -6.329 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -3.326 Dist. restrs. and SS energy: -19.771 (S_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: 197 Temperature: 1.150000 Total energy: -120.268643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.268643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.492571 (E_RNA) where: Base-Base interactions energy: -72.945 where: short stacking energy: -33.128 Base-Backbone interact. energy: -0.001 local terms energy: -27.547539 where: bonds (distance) C4'-P energy: -5.100 bonds (distance) P-C4' energy: -6.721 flat angles C4'-P-C4' energy: -7.906 flat angles P-C4'-P energy: -1.724 tors. eta vs tors. theta energy: -6.097 Dist. restrs. and SS energy: -19.776 (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: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -117.748649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.748649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.148649 (E_RNA) where: Base-Base interactions energy: -61.058 where: short stacking energy: -27.365 Base-Backbone interact. energy: -0.002 local terms energy: -35.087834 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.419 flat angles P-C4'-P energy: -4.244 tors. eta vs tors. theta energy: -6.993 Dist. restrs. and SS energy: -21.600 (S_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: 197 Temperature: 1.250000 Total energy: -113.262399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.262399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.319526 (E_RNA) where: Base-Base interactions energy: -62.281 where: short stacking energy: -27.314 Base-Backbone interact. energy: -0.979 local terms energy: -32.059890 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -3.680 flat angles C4'-P-C4' energy: -8.145 flat angles P-C4'-P energy: -5.019 tors. eta vs tors. theta energy: -7.620 Dist. restrs. and SS energy: -17.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -113.472964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.472964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.872964 (E_RNA) where: Base-Base interactions energy: -65.463 where: short stacking energy: -28.575 Base-Backbone interact. energy: -0.007 local terms energy: -26.403283 where: bonds (distance) C4'-P energy: -4.922 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -4.702 flat angles P-C4'-P energy: -0.380 tors. eta vs tors. theta energy: -8.017 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -116.271190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.271190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.671190 (E_RNA) where: Base-Base interactions energy: -59.766 where: short stacking energy: -22.034 Base-Backbone interact. energy: -0.002 local terms energy: -34.903079 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -6.894 flat angles P-C4'-P energy: -5.886 tors. eta vs tors. theta energy: -4.587 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -128.115871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.115871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.515871 (E_RNA) where: Base-Base interactions energy: -75.436 where: short stacking energy: -30.334 Base-Backbone interact. energy: -1.054 local terms energy: -30.025001 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -3.795 flat angles C4'-P-C4' energy: -6.840 flat angles P-C4'-P energy: -4.471 tors. eta vs tors. theta energy: -7.322 Dist. restrs. and SS energy: -21.600 (S_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: 198 Temperature: 0.950000 Total energy: -130.919491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.919491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.319491 (E_RNA) where: Base-Base interactions energy: -73.953 where: short stacking energy: -31.498 Base-Backbone interact. energy: -0.243 local terms energy: -35.123653 where: bonds (distance) C4'-P energy: -6.697 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.078 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -125.794898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.794898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.194898 (E_RNA) where: Base-Base interactions energy: -71.329 where: short stacking energy: -28.091 Base-Backbone interact. energy: 0.020 local terms energy: -32.885833 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -6.406 flat angles P-C4'-P energy: -3.849 tors. eta vs tors. theta energy: -5.285 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -121.106044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.106044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.506044 (E_RNA) where: Base-Base interactions energy: -69.891 where: short stacking energy: -32.396 Base-Backbone interact. energy: -0.405 local terms energy: -29.210337 where: bonds (distance) C4'-P energy: -5.974 bonds (distance) P-C4' energy: -8.052 flat angles C4'-P-C4' energy: -4.713 flat angles P-C4'-P energy: -3.359 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -128.326796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.326796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.540873 (E_RNA) where: Base-Base interactions energy: -72.303 where: short stacking energy: -29.918 Base-Backbone interact. energy: -1.181 local terms energy: -35.057117 where: bonds (distance) C4'-P energy: -7.144 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.766 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -4.750 Dist. restrs. and SS energy: -19.786 (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: 198 Temperature: 1.150000 Total energy: -116.253681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.253681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.653681 (E_RNA) where: Base-Base interactions energy: -63.042 where: short stacking energy: -25.373 Base-Backbone interact. energy: -0.001 local terms energy: -31.610222 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -4.656 flat angles P-C4'-P energy: -5.275 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -119.650129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.650129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.050129 (E_RNA) where: Base-Base interactions energy: -71.168 where: short stacking energy: -27.975 Base-Backbone interact. energy: -0.003 local terms energy: -26.878400 where: bonds (distance) C4'-P energy: -7.332 bonds (distance) P-C4' energy: -5.475 flat angles C4'-P-C4' energy: -3.244 flat angles P-C4'-P energy: -2.591 tors. eta vs tors. theta energy: -8.237 Dist. restrs. and SS energy: -21.600 (S_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: 198 Temperature: 1.250000 Total energy: -106.641674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.641674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.041674 (E_RNA) where: Base-Base interactions energy: -59.168 where: short stacking energy: -20.003 Base-Backbone interact. energy: -0.127 local terms energy: -25.746701 where: bonds (distance) C4'-P energy: -8.672 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -2.119 flat angles P-C4'-P energy: -3.724 tors. eta vs tors. theta energy: -4.128 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -110.050945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.050945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.450945 (E_RNA) where: Base-Base interactions energy: -58.688 where: short stacking energy: -22.940 Base-Backbone interact. energy: -0.162 local terms energy: -29.600501 where: bonds (distance) C4'-P energy: -4.752 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -8.936 flat angles P-C4'-P energy: -2.295 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -113.638946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.638946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.038946 (E_RNA) where: Base-Base interactions energy: -63.163 where: short stacking energy: -27.681 Base-Backbone interact. energy: -0.000 local terms energy: -28.876021 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -7.831 flat angles P-C4'-P energy: 0.587 tors. eta vs tors. theta energy: -5.861 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -127.614313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.614313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.014313 (E_RNA) where: Base-Base interactions energy: -75.500 where: short stacking energy: -27.579 Base-Backbone interact. energy: -0.001 local terms energy: -30.513161 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -7.435 flat angles C4'-P-C4' energy: -5.387 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -6.048 Dist. restrs. and SS energy: -21.600 (S_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: 199 Temperature: 0.950000 Total energy: -125.184286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.184286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.388039 (E_RNA) where: Base-Base interactions energy: -70.481 where: short stacking energy: -33.289 Base-Backbone interact. energy: -0.000 local terms energy: -34.907133 where: bonds (distance) C4'-P energy: -7.100 bonds (distance) P-C4' energy: -7.324 flat angles C4'-P-C4' energy: -9.207 flat angles P-C4'-P energy: -4.772 tors. eta vs tors. theta energy: -6.505 Dist. restrs. and SS energy: -19.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -128.398336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.398336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.798336 (E_RNA) where: Base-Base interactions energy: -72.098 where: short stacking energy: -30.731 Base-Backbone interact. energy: -0.000 local terms energy: -34.700467 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -7.820 flat angles C4'-P-C4' energy: -6.544 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -6.033 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -118.504454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.504454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.904454 (E_RNA) where: Base-Base interactions energy: -66.242 where: short stacking energy: -37.086 Base-Backbone interact. energy: -0.000 local terms energy: -30.662204 where: bonds (distance) C4'-P energy: -6.550 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -8.160 flat angles P-C4'-P energy: -2.069 tors. eta vs tors. theta energy: -6.170 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -124.691190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.691190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.091190 (E_RNA) where: Base-Base interactions energy: -66.538 where: short stacking energy: -27.396 Base-Backbone interact. energy: -0.457 local terms energy: -36.095887 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -7.572 flat angles C4'-P-C4' energy: -8.619 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -120.626598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.626598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.026598 (E_RNA) where: Base-Base interactions energy: -62.150 where: short stacking energy: -25.766 Base-Backbone interact. energy: -0.850 local terms energy: -36.026810 where: bonds (distance) C4'-P energy: -7.162 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -7.514 flat angles P-C4'-P energy: -4.899 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: -21.600 (S_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: 199 Temperature: 1.200000 Total energy: -120.778500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.778500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.178500 (E_RNA) where: Base-Base interactions energy: -63.285 where: short stacking energy: -28.257 Base-Backbone interact. energy: -0.841 local terms energy: -35.052329 where: bonds (distance) C4'-P energy: -7.911 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -8.158 flat angles P-C4'-P energy: -3.301 tors. eta vs tors. theta energy: -7.634 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -114.536591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.536591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.936591 (E_RNA) where: Base-Base interactions energy: -62.127 where: short stacking energy: -25.464 Base-Backbone interact. energy: -0.946 local terms energy: -29.863381 where: bonds (distance) C4'-P energy: -6.404 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -7.226 flat angles P-C4'-P energy: -5.246 tors. eta vs tors. theta energy: -3.183 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -110.710006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.710006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.926360 (E_RNA) where: Base-Base interactions energy: -63.632 where: short stacking energy: -26.101 Base-Backbone interact. energy: -0.061 local terms energy: -27.233592 where: bonds (distance) C4'-P energy: -1.515 bonds (distance) P-C4' energy: -6.425 flat angles C4'-P-C4' energy: -8.798 flat angles P-C4'-P energy: -2.466 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: -19.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -113.045633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.045633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.094522 (E_RNA) where: Base-Base interactions energy: -65.400 where: short stacking energy: -22.948 Base-Backbone interact. energy: -0.020 local terms energy: -29.674127 where: bonds (distance) C4'-P energy: -5.759 bonds (distance) P-C4' energy: -5.622 flat angles C4'-P-C4' energy: -8.672 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: -4.633 Dist. restrs. and SS energy: -17.951 (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: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -130.814657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.814657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.214657 (E_RNA) where: Base-Base interactions energy: -68.915 where: short stacking energy: -31.191 Base-Backbone interact. energy: -0.317 local terms energy: -39.983112 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -9.344 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -7.428 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -128.993732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.993732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.393732 (E_RNA) where: Base-Base interactions energy: -71.911 where: short stacking energy: -29.766 Base-Backbone interact. energy: -0.164 local terms energy: -35.318339 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -4.912 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -8.004 Dist. restrs. and SS energy: -21.600 (S_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: 200 Temperature: 1.000000 Total energy: -120.549065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.549065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.949065 (E_RNA) where: Base-Base interactions energy: -67.486 where: short stacking energy: -27.609 Base-Backbone interact. energy: -0.379 local terms energy: -31.084299 where: bonds (distance) C4'-P energy: -6.280 bonds (distance) P-C4' energy: -9.041 flat angles C4'-P-C4' energy: -4.800 flat angles P-C4'-P energy: -2.563 tors. eta vs tors. theta energy: -8.400 Dist. restrs. and SS energy: -21.600 (S_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: 200 Temperature: 1.050000 Total energy: -127.446998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.446998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.846998 (E_RNA) where: Base-Base interactions energy: -68.261 where: short stacking energy: -29.311 Base-Backbone interact. energy: 0.141 local terms energy: -37.726432 where: bonds (distance) C4'-P energy: -7.129 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -7.484 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -8.232 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -124.107843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.107843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.328405 (E_RNA) where: Base-Base interactions energy: -71.552 where: short stacking energy: -25.924 Base-Backbone interact. energy: -0.399 local terms energy: -32.377160 where: bonds (distance) C4'-P energy: -5.778 bonds (distance) P-C4' energy: -6.724 flat angles C4'-P-C4' energy: -7.453 flat angles P-C4'-P energy: -4.879 tors. eta vs tors. theta energy: -7.543 Dist. restrs. and SS energy: -19.779 (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: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -122.044441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.044441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.444441 (E_RNA) where: Base-Base interactions energy: -66.441 where: short stacking energy: -32.142 Base-Backbone interact. energy: -0.000 local terms energy: -34.002827 where: bonds (distance) C4'-P energy: -7.298 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -5.670 flat angles P-C4'-P energy: -3.969 tors. eta vs tors. theta energy: -8.425 Dist. restrs. and SS energy: -21.600 (S_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: 200 Temperature: 1.200000 Total energy: -116.187497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.187497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.587497 (E_RNA) where: Base-Base interactions energy: -66.405 where: short stacking energy: -24.867 Base-Backbone interact. energy: -0.575 local terms energy: -27.607688 where: bonds (distance) C4'-P energy: -5.271 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -6.635 flat angles P-C4'-P energy: -2.428 tors. eta vs tors. theta energy: -4.677 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -121.668370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.668370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.068370 (E_RNA) where: Base-Base interactions energy: -69.251 where: short stacking energy: -30.905 Base-Backbone interact. energy: -0.394 local terms energy: -30.423350 where: bonds (distance) C4'-P energy: -6.188 bonds (distance) P-C4' energy: -5.404 flat angles C4'-P-C4' energy: -7.641 flat angles P-C4'-P energy: -4.473 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -122.389217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.389217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.789217 (E_RNA) where: Base-Base interactions energy: -65.383 where: short stacking energy: -29.401 Base-Backbone interact. energy: -0.280 local terms energy: -35.125851 where: bonds (distance) C4'-P energy: -6.415 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -7.559 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -108.548813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.548813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.312300 (E_RNA) where: Base-Base interactions energy: -58.008 where: short stacking energy: -30.256 Base-Backbone interact. energy: -0.019 local terms energy: -33.285121 where: bonds (distance) C4'-P energy: -7.142 bonds (distance) P-C4' energy: -7.305 flat angles C4'-P-C4' energy: -8.116 flat angles P-C4'-P energy: -6.441 tors. eta vs tors. theta energy: -4.281 Dist. restrs. and SS energy: -17.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -128.163391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.163391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.563391 (E_RNA) where: Base-Base interactions energy: -67.542 where: short stacking energy: -29.256 Base-Backbone interact. energy: -0.000 local terms energy: -39.021358 where: bonds (distance) C4'-P energy: -8.751 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -8.323 flat angles P-C4'-P energy: -5.255 tors. eta vs tors. theta energy: -8.316 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -132.161746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.161746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.561746 (E_RNA) where: Base-Base interactions energy: -70.466 where: short stacking energy: -31.704 Base-Backbone interact. energy: -0.851 local terms energy: -39.245390 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -7.759 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -7.465 Dist. restrs. and SS energy: -21.600 (S_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: 201 Temperature: 1.000000 Total energy: -125.693647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.693647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.093647 (E_RNA) where: Base-Base interactions energy: -68.332 where: short stacking energy: -30.933 Base-Backbone interact. energy: -0.000 local terms energy: -35.761089 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -7.995 flat angles C4'-P-C4' energy: -7.474 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -7.472 Dist. restrs. and SS energy: -21.600 (S_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: 201 Temperature: 1.050000 Total energy: -120.164924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.164924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.564924 (E_RNA) where: Base-Base interactions energy: -65.638 where: short stacking energy: -33.355 Base-Backbone interact. energy: 0.578 local terms energy: -33.505377 where: bonds (distance) C4'-P energy: -5.041 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -8.370 flat angles P-C4'-P energy: -5.806 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -121.889529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.889529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.289529 (E_RNA) where: Base-Base interactions energy: -63.224 where: short stacking energy: -26.665 Base-Backbone interact. energy: -0.004 local terms energy: -37.062073 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -8.097 flat angles C4'-P-C4' energy: -6.659 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -8.112 Dist. restrs. and SS energy: -21.600 (S_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: 201 Temperature: 1.150000 Total energy: -116.904620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.904620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.122679 (E_RNA) where: Base-Base interactions energy: -67.956 where: short stacking energy: -36.283 Base-Backbone interact. energy: -0.000 local terms energy: -33.166933 where: bonds (distance) C4'-P energy: -6.809 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -7.525 flat angles P-C4'-P energy: -3.333 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: -15.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -120.820847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.820847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.220847 (E_RNA) where: Base-Base interactions energy: -65.722 where: short stacking energy: -29.039 Base-Backbone interact. energy: -0.000 local terms energy: -33.498408 where: bonds (distance) C4'-P energy: -6.499 bonds (distance) P-C4' energy: -8.101 flat angles C4'-P-C4' energy: -7.464 flat angles P-C4'-P energy: -4.254 tors. eta vs tors. theta energy: -7.181 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -113.443348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.443348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.843348 (E_RNA) where: Base-Base interactions energy: -65.753 where: short stacking energy: -26.791 Base-Backbone interact. energy: 0.234 local terms energy: -26.323900 where: bonds (distance) C4'-P energy: -4.757 bonds (distance) P-C4' energy: -5.196 flat angles C4'-P-C4' energy: -7.474 flat angles P-C4'-P energy: -4.737 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -116.830905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.830905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.910559 (E_RNA) where: Base-Base interactions energy: -72.091 where: short stacking energy: -34.294 Base-Backbone interact. energy: -0.000 local terms energy: -26.819248 where: bonds (distance) C4'-P energy: -5.477 bonds (distance) P-C4' energy: -4.326 flat angles C4'-P-C4' energy: -6.351 flat angles P-C4'-P energy: -2.415 tors. eta vs tors. theta energy: -8.251 Dist. restrs. and SS energy: -17.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -115.761032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.761032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.161032 (E_RNA) where: Base-Base interactions energy: -66.994 where: short stacking energy: -33.080 Base-Backbone interact. energy: -0.018 local terms energy: -27.148880 where: bonds (distance) C4'-P energy: -3.167 bonds (distance) P-C4' energy: -7.227 flat angles C4'-P-C4' energy: -7.442 flat angles P-C4'-P energy: -2.676 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -128.801203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.801203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.201203 (E_RNA) where: Base-Base interactions energy: -71.728 where: short stacking energy: -32.546 Base-Backbone interact. energy: -1.055 local terms energy: -34.418084 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.688 flat angles P-C4'-P energy: -3.309 tors. eta vs tors. theta energy: -7.427 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -125.226603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.226603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.626603 (E_RNA) where: Base-Base interactions energy: -67.670 where: short stacking energy: -30.225 Base-Backbone interact. energy: -0.000 local terms energy: -35.955872 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -7.600 flat angles C4'-P-C4' energy: -7.381 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: -21.600 (S_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: 202 Temperature: 1.000000 Total energy: -125.229222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.229222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.629222 (E_RNA) where: Base-Base interactions energy: -66.910 where: short stacking energy: -30.104 Base-Backbone interact. energy: -0.873 local terms energy: -35.847124 where: bonds (distance) C4'-P energy: -6.984 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -7.388 flat angles P-C4'-P energy: -5.269 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -125.053300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.053300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.453300 (E_RNA) where: Base-Base interactions energy: -68.623 where: short stacking energy: -34.118 Base-Backbone interact. energy: -0.164 local terms energy: -34.666812 where: bonds (distance) C4'-P energy: -5.075 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -8.924 flat angles P-C4'-P energy: -4.048 tors. eta vs tors. theta energy: -7.560 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -121.878093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.878093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.278093 (E_RNA) where: Base-Base interactions energy: -67.515 where: short stacking energy: -30.294 Base-Backbone interact. energy: -0.640 local terms energy: -32.123132 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -8.026 flat angles C4'-P-C4' energy: -6.107 flat angles P-C4'-P energy: -4.112 tors. eta vs tors. theta energy: -6.530 Dist. restrs. and SS energy: -21.600 (S_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: 202 Temperature: 1.150000 Total energy: -119.209101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.209101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.609101 (E_RNA) where: Base-Base interactions energy: -64.591 where: short stacking energy: -24.703 Base-Backbone interact. energy: -0.354 local terms energy: -32.664402 where: bonds (distance) C4'-P energy: -7.107 bonds (distance) P-C4' energy: -6.386 flat angles C4'-P-C4' energy: -6.419 flat angles P-C4'-P energy: -5.238 tors. eta vs tors. theta energy: -7.514 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -117.141447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.141447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.541447 (E_RNA) where: Base-Base interactions energy: -61.957 where: short stacking energy: -23.885 Base-Backbone interact. energy: -0.002 local terms energy: -33.583175 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -8.079 flat angles C4'-P-C4' energy: -8.075 flat angles P-C4'-P energy: -3.811 tors. eta vs tors. theta energy: -5.525 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -114.380848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.380848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.592639 (E_RNA) where: Base-Base interactions energy: -62.243 where: short stacking energy: -31.513 Base-Backbone interact. energy: -0.000 local terms energy: -32.349442 where: bonds (distance) C4'-P energy: -5.534 bonds (distance) P-C4' energy: -5.864 flat angles C4'-P-C4' energy: -8.655 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: -19.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -114.051566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.051566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.318294 (E_RNA) where: Base-Base interactions energy: -61.727 where: short stacking energy: -27.288 Base-Backbone interact. energy: -0.000 local terms energy: -32.590713 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -6.392 flat angles C4'-P-C4' energy: -7.372 flat angles P-C4'-P energy: -4.217 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: -19.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -118.501147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.501147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.901147 (E_RNA) where: Base-Base interactions energy: -64.982 where: short stacking energy: -31.093 Base-Backbone interact. energy: -0.003 local terms energy: -31.916561 where: bonds (distance) C4'-P energy: -5.812 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -6.771 flat angles P-C4'-P energy: -3.533 tors. eta vs tors. theta energy: -8.232 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -125.786819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.786819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.186819 (E_RNA) where: Base-Base interactions energy: -69.568 where: short stacking energy: -31.281 Base-Backbone interact. energy: -0.006 local terms energy: -34.613065 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -7.438 flat angles C4'-P-C4' energy: -8.928 flat angles P-C4'-P energy: -3.554 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -128.255239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.255239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.655239 (E_RNA) where: Base-Base interactions energy: -73.346 where: short stacking energy: -33.467 Base-Backbone interact. energy: 0.411 local terms energy: -33.719750 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -8.236 flat angles P-C4'-P energy: -5.440 tors. eta vs tors. theta energy: -4.293 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -127.277620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.277620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.677620 (E_RNA) where: Base-Base interactions energy: -71.151 where: short stacking energy: -34.746 Base-Backbone interact. energy: -0.001 local terms energy: -34.526537 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -7.196 flat angles C4'-P-C4' energy: -8.243 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: -21.600 (S_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: 203 Temperature: 1.050000 Total energy: -122.748497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.748497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.148497 (E_RNA) where: Base-Base interactions energy: -68.562 where: short stacking energy: -28.635 Base-Backbone interact. energy: -0.551 local terms energy: -32.035429 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -5.910 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -5.036 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -121.704799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.704799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.104799 (E_RNA) where: Base-Base interactions energy: -69.388 where: short stacking energy: -31.639 Base-Backbone interact. energy: -0.000 local terms energy: -30.716600 where: bonds (distance) C4'-P energy: -3.983 bonds (distance) P-C4' energy: -8.079 flat angles C4'-P-C4' energy: -7.234 flat angles P-C4'-P energy: -2.964 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -121.178608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.178608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.950771 (E_RNA) where: Base-Base interactions energy: -69.354 where: short stacking energy: -32.626 Base-Backbone interact. energy: -0.000 local terms energy: -34.597019 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -7.999 flat angles C4'-P-C4' energy: -7.150 flat angles P-C4'-P energy: -4.002 tors. eta vs tors. theta energy: -7.982 Dist. restrs. and SS energy: -17.228 (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: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -118.156321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.156321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.556321 (E_RNA) where: Base-Base interactions energy: -64.119 where: short stacking energy: -27.054 Base-Backbone interact. energy: -0.003 local terms energy: -32.433996 where: bonds (distance) C4'-P energy: -6.117 bonds (distance) P-C4' energy: -7.140 flat angles C4'-P-C4' energy: -8.360 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -110.562522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.562522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.962522 (E_RNA) where: Base-Base interactions energy: -65.417 where: short stacking energy: -23.103 Base-Backbone interact. energy: -0.546 local terms energy: -22.998948 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -3.359 flat angles C4'-P-C4' energy: -8.247 flat angles P-C4'-P energy: 0.647 tors. eta vs tors. theta energy: -4.720 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -113.563487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.563487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.963487 (E_RNA) where: Base-Base interactions energy: -65.417 where: short stacking energy: -31.280 Base-Backbone interact. energy: -0.005 local terms energy: -26.542257 where: bonds (distance) C4'-P energy: -5.208 bonds (distance) P-C4' energy: -6.425 flat angles C4'-P-C4' energy: -5.765 flat angles P-C4'-P energy: -3.348 tors. eta vs tors. theta energy: -5.796 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -109.686331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.686331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.902032 (E_RNA) where: Base-Base interactions energy: -57.575 where: short stacking energy: -22.542 Base-Backbone interact. energy: -0.818 local terms energy: -31.508660 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -7.355 flat angles P-C4'-P energy: -4.431 tors. eta vs tors. theta energy: -6.022 Dist. restrs. and SS energy: -19.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -128.687643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.687643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.087643 (E_RNA) where: Base-Base interactions energy: -70.941 where: short stacking energy: -35.458 Base-Backbone interact. energy: -0.000 local terms energy: -36.146822 where: bonds (distance) C4'-P energy: -7.865 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -6.851 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -9.402 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -124.836620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.836620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.236620 (E_RNA) where: Base-Base interactions energy: -67.517 where: short stacking energy: -32.023 Base-Backbone interact. energy: -0.715 local terms energy: -35.004073 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -8.903 flat angles P-C4'-P energy: -5.127 tors. eta vs tors. theta energy: -5.929 Dist. restrs. and SS energy: -21.600 (S_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: 204 Temperature: 1.000000 Total energy: -124.065583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.065583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.465583 (E_RNA) where: Base-Base interactions energy: -69.624 where: short stacking energy: -29.213 Base-Backbone interact. energy: -0.875 local terms energy: -31.967346 where: bonds (distance) C4'-P energy: -7.394 bonds (distance) P-C4' energy: -5.916 flat angles C4'-P-C4' energy: -7.626 flat angles P-C4'-P energy: -4.212 tors. eta vs tors. theta energy: -6.820 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -124.969634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.969634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.369634 (E_RNA) where: Base-Base interactions energy: -67.761 where: short stacking energy: -31.071 Base-Backbone interact. energy: -1.054 local terms energy: -34.554316 where: bonds (distance) C4'-P energy: -6.955 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -8.747 flat angles P-C4'-P energy: -4.438 tors. eta vs tors. theta energy: -6.669 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -126.961642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.961642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.361642 (E_RNA) where: Base-Base interactions energy: -72.810 where: short stacking energy: -30.111 Base-Backbone interact. energy: -0.000 local terms energy: -32.551288 where: bonds (distance) C4'-P energy: -5.390 bonds (distance) P-C4' energy: -6.817 flat angles C4'-P-C4' energy: -7.028 flat angles P-C4'-P energy: -6.276 tors. eta vs tors. theta energy: -7.039 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -121.459051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.459051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.859051 (E_RNA) where: Base-Base interactions energy: -71.314 where: short stacking energy: -23.726 Base-Backbone interact. energy: 0.095 local terms energy: -28.640552 where: bonds (distance) C4'-P energy: -6.041 bonds (distance) P-C4' energy: -6.392 flat angles C4'-P-C4' energy: -8.220 flat angles P-C4'-P energy: -5.205 tors. eta vs tors. theta energy: -2.783 Dist. restrs. and SS energy: -21.600 (S_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: 204 Temperature: 1.200000 Total energy: -118.729363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.729363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.129363 (E_RNA) where: Base-Base interactions energy: -66.854 where: short stacking energy: -27.284 Base-Backbone interact. energy: -0.907 local terms energy: -29.368380 where: bonds (distance) C4'-P energy: -5.734 bonds (distance) P-C4' energy: -7.417 flat angles C4'-P-C4' energy: -5.923 flat angles P-C4'-P energy: -4.168 tors. eta vs tors. theta energy: -6.127 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -110.993451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.993451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.393451 (E_RNA) where: Base-Base interactions energy: -58.147 where: short stacking energy: -24.504 Base-Backbone interact. energy: -0.003 local terms energy: -31.243727 where: bonds (distance) C4'-P energy: -5.920 bonds (distance) P-C4' energy: -7.637 flat angles C4'-P-C4' energy: -8.286 flat angles P-C4'-P energy: -4.038 tors. eta vs tors. theta energy: -5.363 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -114.324667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.324667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.575145 (E_RNA) where: Base-Base interactions energy: -67.972 where: short stacking energy: -23.044 Base-Backbone interact. energy: -1.061 local terms energy: -25.542241 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -4.713 flat angles C4'-P-C4' energy: -3.983 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -3.386 Dist. restrs. and SS energy: -19.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -116.199977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.199977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.599977 (E_RNA) where: Base-Base interactions energy: -66.021 where: short stacking energy: -29.381 Base-Backbone interact. energy: -0.016 local terms energy: -28.563463 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -6.386 flat angles C4'-P-C4' energy: -6.796 flat angles P-C4'-P energy: -2.732 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -132.424153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.424153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.824153 (E_RNA) where: Base-Base interactions energy: -74.220 where: short stacking energy: -27.009 Base-Backbone interact. energy: -0.007 local terms energy: -36.596890 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -7.653 flat angles C4'-P-C4' energy: -6.380 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -7.805 Dist. restrs. and SS energy: -21.600 (S_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: 205 Temperature: 0.950000 Total energy: -125.205025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.205025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.605025 (E_RNA) where: Base-Base interactions energy: -66.761 where: short stacking energy: -31.175 Base-Backbone interact. energy: -0.001 local terms energy: -36.843928 where: bonds (distance) C4'-P energy: -6.016 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -8.003 flat angles P-C4'-P energy: -6.434 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: -21.600 (S_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: 205 Temperature: 1.000000 Total energy: -126.540958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.540958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.940958 (E_RNA) where: Base-Base interactions energy: -68.907 where: short stacking energy: -33.413 Base-Backbone interact. energy: -0.000 local terms energy: -36.033896 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -7.439 flat angles P-C4'-P energy: -3.827 tors. eta vs tors. theta energy: -7.854 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -122.563665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.563665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.794320 (E_RNA) where: Base-Base interactions energy: -70.028 where: short stacking energy: -30.733 Base-Backbone interact. energy: -1.053 local terms energy: -31.713269 where: bonds (distance) C4'-P energy: -5.722 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -6.358 flat angles P-C4'-P energy: -5.149 tors. eta vs tors. theta energy: -6.041 Dist. restrs. and SS energy: -19.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -117.342679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.342679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.742679 (E_RNA) where: Base-Base interactions energy: -68.470 where: short stacking energy: -22.594 Base-Backbone interact. energy: -0.002 local terms energy: -27.270162 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -4.762 flat angles C4'-P-C4' energy: -6.722 flat angles P-C4'-P energy: -1.771 tors. eta vs tors. theta energy: -6.233 Dist. restrs. and SS energy: -21.600 (S_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: 205 Temperature: 1.150000 Total energy: -117.906475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.906475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.121177 (E_RNA) where: Base-Base interactions energy: -70.288 where: short stacking energy: -29.205 Base-Backbone interact. energy: -0.633 local terms energy: -27.199991 where: bonds (distance) C4'-P energy: -5.531 bonds (distance) P-C4' energy: -5.020 flat angles C4'-P-C4' energy: -4.788 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -6.094 Dist. restrs. and SS energy: -19.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -119.808129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.808129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.984265 (E_RNA) where: Base-Base interactions energy: -67.446 where: short stacking energy: -34.354 Base-Backbone interact. energy: -0.000 local terms energy: -34.538399 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -5.792 flat angles P-C4'-P energy: -4.022 tors. eta vs tors. theta energy: -9.415 Dist. restrs. and SS energy: -17.824 (S_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: 205 Temperature: 1.250000 Total energy: -112.108234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.108234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.508234 (E_RNA) where: Base-Base interactions energy: -63.378 where: short stacking energy: -23.220 Base-Backbone interact. energy: 0.226 local terms energy: -27.355852 where: bonds (distance) C4'-P energy: -4.462 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -5.235 flat angles P-C4'-P energy: -4.689 tors. eta vs tors. theta energy: -3.152 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -110.478240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.478240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.633462 (E_RNA) where: Base-Base interactions energy: -62.592 where: short stacking energy: -24.952 Base-Backbone interact. energy: -0.002 local terms energy: -30.039863 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -6.125 flat angles C4'-P-C4' energy: -7.285 flat angles P-C4'-P energy: -3.123 tors. eta vs tors. theta energy: -5.876 Dist. restrs. and SS energy: -17.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -113.271066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.271066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.671066 (E_RNA) where: Base-Base interactions energy: -57.584 where: short stacking energy: -22.136 Base-Backbone interact. energy: -0.850 local terms energy: -33.237230 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -7.881 flat angles P-C4'-P energy: -3.918 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -130.925858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.925858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.325858 (E_RNA) where: Base-Base interactions energy: -77.174 where: short stacking energy: -31.229 Base-Backbone interact. energy: -0.001 local terms energy: -32.150965 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -5.587 flat angles P-C4'-P energy: -4.473 tors. eta vs tors. theta energy: -5.192 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -132.029601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.029601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.429601 (E_RNA) where: Base-Base interactions energy: -69.380 where: short stacking energy: -34.654 Base-Backbone interact. energy: -1.053 local terms energy: -39.996836 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -8.843 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -9.227 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -127.873807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.873807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.273807 (E_RNA) where: Base-Base interactions energy: -70.448 where: short stacking energy: -34.059 Base-Backbone interact. energy: -0.399 local terms energy: -35.426504 where: bonds (distance) C4'-P energy: -6.105 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -6.519 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -8.161 Dist. restrs. and SS energy: -21.600 (S_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: 206 Temperature: 1.050000 Total energy: -124.786097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.786097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.186097 (E_RNA) where: Base-Base interactions energy: -67.984 where: short stacking energy: -31.164 Base-Backbone interact. energy: -0.610 local terms energy: -34.592263 where: bonds (distance) C4'-P energy: -7.427 bonds (distance) P-C4' energy: -6.679 flat angles C4'-P-C4' energy: -8.188 flat angles P-C4'-P energy: -4.122 tors. eta vs tors. theta energy: -8.176 Dist. restrs. and SS energy: -21.600 (S_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: 206 Temperature: 1.100000 Total energy: -119.066136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.066136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.466136 (E_RNA) where: Base-Base interactions energy: -65.939 where: short stacking energy: -26.813 Base-Backbone interact. energy: -0.005 local terms energy: -31.521847 where: bonds (distance) C4'-P energy: -3.511 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -6.565 flat angles P-C4'-P energy: -4.046 tors. eta vs tors. theta energy: -7.812 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -120.810569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.810569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.210569 (E_RNA) where: Base-Base interactions energy: -67.983 where: short stacking energy: -28.497 Base-Backbone interact. energy: -0.001 local terms energy: -31.226944 where: bonds (distance) C4'-P energy: -5.494 bonds (distance) P-C4' energy: -7.632 flat angles C4'-P-C4' energy: -5.388 flat angles P-C4'-P energy: -4.737 tors. eta vs tors. theta energy: -7.976 Dist. restrs. and SS energy: -21.600 (S_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: 206 Temperature: 1.200000 Total energy: -120.139182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.139182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.539182 (E_RNA) where: Base-Base interactions energy: -65.088 where: short stacking energy: -25.390 Base-Backbone interact. energy: -0.000 local terms energy: -33.451110 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -5.140 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: -6.309 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -109.708027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.708027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.784211 (E_RNA) where: Base-Base interactions energy: -61.515 where: short stacking energy: -29.929 Base-Backbone interact. energy: -0.001 local terms energy: -32.268483 where: bonds (distance) C4'-P energy: -4.024 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.560 flat angles P-C4'-P energy: -4.087 tors. eta vs tors. theta energy: -7.513 Dist. restrs. and SS energy: -15.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -127.306797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.306797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.536988 (E_RNA) where: Base-Base interactions energy: -78.963 where: short stacking energy: -22.596 Base-Backbone interact. energy: -0.021 local terms energy: -28.552014 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -6.682 flat angles P-C4'-P energy: -2.042 tors. eta vs tors. theta energy: -4.965 Dist. restrs. and SS energy: -19.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -111.493648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.493648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.827274 (E_RNA) where: Base-Base interactions energy: -60.464 where: short stacking energy: -33.160 Base-Backbone interact. energy: -0.000 local terms energy: -33.363268 where: bonds (distance) C4'-P energy: -5.995 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -8.833 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: -17.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -128.102833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.102833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.502833 (E_RNA) where: Base-Base interactions energy: -70.917 where: short stacking energy: -25.845 Base-Backbone interact. energy: -0.866 local terms energy: -34.719986 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -4.930 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -5.718 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -126.053353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.053353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.453353 (E_RNA) where: Base-Base interactions energy: -69.714 where: short stacking energy: -29.667 Base-Backbone interact. energy: 0.662 local terms energy: -35.400935 where: bonds (distance) C4'-P energy: -8.296 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -6.984 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -7.707 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -124.496244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.496244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.514082 (E_RNA) where: Base-Base interactions energy: -72.648 where: short stacking energy: -31.041 Base-Backbone interact. energy: -0.004 local terms energy: -33.862285 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -6.825 flat angles P-C4'-P energy: -3.383 tors. eta vs tors. theta energy: -9.072 Dist. restrs. and SS energy: -17.982 (S_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: 207 Temperature: 1.050000 Total energy: -122.389362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.389362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.607328 (E_RNA) where: Base-Base interactions energy: -74.099 where: short stacking energy: -32.523 Base-Backbone interact. energy: -0.000 local terms energy: -28.508499 where: bonds (distance) C4'-P energy: -5.452 bonds (distance) P-C4' energy: -5.732 flat angles C4'-P-C4' energy: -8.129 flat angles P-C4'-P energy: -4.501 tors. eta vs tors. theta energy: -4.696 Dist. restrs. and SS energy: -19.782 (S_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: 207 Temperature: 1.100000 Total energy: -127.661453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.661453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.898341 (E_RNA) where: Base-Base interactions energy: -74.249 where: short stacking energy: -30.299 Base-Backbone interact. energy: -0.208 local terms energy: -33.440970 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -3.917 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -7.190 Dist. restrs. and SS energy: -19.763 (S_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: 207 Temperature: 1.150000 Total energy: -121.980493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.980493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.380493 (E_RNA) where: Base-Base interactions energy: -70.191 where: short stacking energy: -27.679 Base-Backbone interact. energy: -0.009 local terms energy: -30.180519 where: bonds (distance) C4'-P energy: -6.094 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -4.808 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -4.758 Dist. restrs. and SS energy: -21.600 (S_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: 207 Temperature: 1.200000 Total energy: -119.232280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.232280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.623082 (E_RNA) where: Base-Base interactions energy: -65.541 where: short stacking energy: -32.600 Base-Backbone interact. energy: -0.000 local terms energy: -36.082211 where: bonds (distance) C4'-P energy: -8.060 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -7.380 flat angles P-C4'-P energy: -4.991 tors. eta vs tors. theta energy: -6.102 Dist. restrs. and SS energy: -17.609 (S_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: 207 Temperature: 1.250000 Total energy: -115.516596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.516596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.680984 (E_RNA) where: Base-Base interactions energy: -64.681 where: short stacking energy: -33.523 Base-Backbone interact. energy: -0.157 local terms energy: -32.842810 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -5.014 flat angles C4'-P-C4' energy: -6.133 flat angles P-C4'-P energy: -3.965 tors. eta vs tors. theta energy: -9.236 Dist. restrs. and SS energy: -17.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -112.552808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.552808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.952808 (E_RNA) where: Base-Base interactions energy: -61.889 where: short stacking energy: -26.162 Base-Backbone interact. energy: -0.125 local terms energy: -28.938555 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -6.735 flat angles P-C4'-P energy: -1.618 tors. eta vs tors. theta energy: -5.288 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -109.068163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.068163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.468163 (E_RNA) where: Base-Base interactions energy: -61.972 where: short stacking energy: -29.518 Base-Backbone interact. energy: -0.002 local terms energy: -25.494197 where: bonds (distance) C4'-P energy: -6.184 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -3.620 flat angles P-C4'-P energy: -2.617 tors. eta vs tors. theta energy: -4.648 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -129.255671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.255671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.461411 (E_RNA) where: Base-Base interactions energy: -73.992 where: short stacking energy: -34.220 Base-Backbone interact. energy: -0.000 local terms energy: -35.469315 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -6.845 flat angles P-C4'-P energy: -1.707 tors. eta vs tors. theta energy: -9.642 Dist. restrs. and SS energy: -19.794 (S_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: 208 Temperature: 0.950000 Total energy: -124.332543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.332543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.732543 (E_RNA) where: Base-Base interactions energy: -70.371 where: short stacking energy: -31.085 Base-Backbone interact. energy: -0.002 local terms energy: -32.359033 where: bonds (distance) C4'-P energy: -6.852 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -8.517 flat angles P-C4'-P energy: -3.794 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -124.789768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.789768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.189768 (E_RNA) where: Base-Base interactions energy: -69.848 where: short stacking energy: -28.650 Base-Backbone interact. energy: -0.397 local terms energy: -32.945228 where: bonds (distance) C4'-P energy: -6.922 bonds (distance) P-C4' energy: -4.414 flat angles C4'-P-C4' energy: -6.925 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -126.930387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.930387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.330387 (E_RNA) where: Base-Base interactions energy: -71.945 where: short stacking energy: -34.362 Base-Backbone interact. energy: -0.000 local terms energy: -33.385474 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -7.739 flat angles P-C4'-P energy: -2.722 tors. eta vs tors. theta energy: -7.467 Dist. restrs. and SS energy: -21.600 (S_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: 208 Temperature: 1.100000 Total energy: -122.665540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.665540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.065540 (E_RNA) where: Base-Base interactions energy: -74.256 where: short stacking energy: -36.092 Base-Backbone interact. energy: -0.000 local terms energy: -26.808981 where: bonds (distance) C4'-P energy: -7.783 bonds (distance) P-C4' energy: -5.250 flat angles C4'-P-C4' energy: -7.666 flat angles P-C4'-P energy: -1.019 tors. eta vs tors. theta energy: -5.090 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -120.430699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.430699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.634094 (E_RNA) where: Base-Base interactions energy: -68.104 where: short stacking energy: -29.720 Base-Backbone interact. energy: -0.002 local terms energy: -32.528957 where: bonds (distance) C4'-P energy: -5.303 bonds (distance) P-C4' energy: -8.153 flat angles C4'-P-C4' energy: -7.776 flat angles P-C4'-P energy: -2.419 tors. eta vs tors. theta energy: -8.878 Dist. restrs. and SS energy: -19.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -120.481848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.481848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.881848 (E_RNA) where: Base-Base interactions energy: -66.927 where: short stacking energy: -28.108 Base-Backbone interact. energy: -0.004 local terms energy: -31.950432 where: bonds (distance) C4'-P energy: -6.752 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -4.383 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -7.173 Dist. restrs. and SS energy: -21.600 (S_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: 208 Temperature: 1.250000 Total energy: -117.011786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.011786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.411786 (E_RNA) where: Base-Base interactions energy: -63.995 where: short stacking energy: -28.078 Base-Backbone interact. energy: -0.000 local terms energy: -31.416869 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -7.752 flat angles C4'-P-C4' energy: -6.391 flat angles P-C4'-P energy: -1.270 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -115.954076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.954076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.162015 (E_RNA) where: Base-Base interactions energy: -65.925 where: short stacking energy: -25.966 Base-Backbone interact. energy: -0.123 local terms energy: -30.114333 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -7.489 flat angles C4'-P-C4' energy: -7.023 flat angles P-C4'-P energy: -1.729 tors. eta vs tors. theta energy: -5.052 Dist. restrs. and SS energy: -19.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -109.821712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.821712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.334520 (E_RNA) where: Base-Base interactions energy: -61.544 where: short stacking energy: -27.707 Base-Backbone interact. energy: -0.000 local terms energy: -30.790587 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -5.374 flat angles C4'-P-C4' energy: -7.601 flat angles P-C4'-P energy: -0.994 tors. eta vs tors. theta energy: -8.666 Dist. restrs. and SS energy: -17.487 (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: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -128.182354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.182354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.582354 (E_RNA) where: Base-Base interactions energy: -70.941 where: short stacking energy: -27.331 Base-Backbone interact. energy: -0.610 local terms energy: -35.030768 where: bonds (distance) C4'-P energy: -6.645 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -6.325 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: -21.600 (S_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: 209 Temperature: 0.950000 Total energy: -126.218269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.218269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.618269 (E_RNA) where: Base-Base interactions energy: -67.923 where: short stacking energy: -27.186 Base-Backbone interact. energy: -0.448 local terms energy: -36.247088 where: bonds (distance) C4'-P energy: -8.309 bonds (distance) P-C4' energy: -7.512 flat angles C4'-P-C4' energy: -7.362 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -127.523454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.523454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.923454 (E_RNA) where: Base-Base interactions energy: -74.245 where: short stacking energy: -31.144 Base-Backbone interact. energy: -0.001 local terms energy: -31.677493 where: bonds (distance) C4'-P energy: -3.792 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -5.683 flat angles P-C4'-P energy: -4.561 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -124.565955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.565955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.965955 (E_RNA) where: Base-Base interactions energy: -71.690 where: short stacking energy: -33.842 Base-Backbone interact. energy: -0.001 local terms energy: -31.275598 where: bonds (distance) C4'-P energy: -5.738 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -7.758 flat angles P-C4'-P energy: -4.170 tors. eta vs tors. theta energy: -5.165 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -122.044122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.044122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.444122 (E_RNA) where: Base-Base interactions energy: -66.310 where: short stacking energy: -26.612 Base-Backbone interact. energy: -0.379 local terms energy: -33.755043 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.545 flat angles P-C4'-P energy: -3.242 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -119.319873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.319873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.631374 (E_RNA) where: Base-Base interactions energy: -70.221 where: short stacking energy: -29.823 Base-Backbone interact. energy: -0.001 local terms energy: -29.409077 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -7.992 flat angles C4'-P-C4' energy: -5.169 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: -19.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -116.953897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.953897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.353897 (E_RNA) where: Base-Base interactions energy: -65.650 where: short stacking energy: -29.973 Base-Backbone interact. energy: -0.002 local terms energy: -29.701703 where: bonds (distance) C4'-P energy: -8.851 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -3.802 flat angles P-C4'-P energy: -2.402 tors. eta vs tors. theta energy: -5.295 Dist. restrs. and SS energy: -21.600 (S_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: 209 Temperature: 1.250000 Total energy: -117.710806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.710806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.790411 (E_RNA) where: Base-Base interactions energy: -67.480 where: short stacking energy: -26.329 Base-Backbone interact. energy: -0.007 local terms energy: -32.303463 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -6.009 flat angles C4'-P-C4' energy: -6.681 flat angles P-C4'-P energy: -4.115 tors. eta vs tors. theta energy: -7.289 Dist. restrs. and SS energy: -17.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -119.204508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.204508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.604508 (E_RNA) where: Base-Base interactions energy: -74.065 where: short stacking energy: -26.386 Base-Backbone interact. energy: -0.869 local terms energy: -22.670603 where: bonds (distance) C4'-P energy: -5.895 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -5.220 flat angles P-C4'-P energy: -2.958 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -109.469267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.469267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.938939 (E_RNA) where: Base-Base interactions energy: -56.306 where: short stacking energy: -25.715 Base-Backbone interact. energy: -0.001 local terms energy: -35.631999 where: bonds (distance) C4'-P energy: -6.284 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.639 flat angles P-C4'-P energy: -4.285 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: -17.530 (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: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -123.717292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.717292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.117292 (E_RNA) where: Base-Base interactions energy: -71.608 where: short stacking energy: -25.224 Base-Backbone interact. energy: -0.083 local terms energy: -30.426222 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -7.623 flat angles P-C4'-P energy: -2.872 tors. eta vs tors. theta energy: -5.903 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -129.501125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.501125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.901125 (E_RNA) where: Base-Base interactions energy: -73.001 where: short stacking energy: -34.035 Base-Backbone interact. energy: -0.907 local terms energy: -33.993259 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -7.672 flat angles C4'-P-C4' energy: -7.766 flat angles P-C4'-P energy: -4.237 tors. eta vs tors. theta energy: -7.033 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -122.074522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.074522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.474522 (E_RNA) where: Base-Base interactions energy: -70.652 where: short stacking energy: -29.451 Base-Backbone interact. energy: -1.056 local terms energy: -28.766077 where: bonds (distance) C4'-P energy: -4.942 bonds (distance) P-C4' energy: -6.342 flat angles C4'-P-C4' energy: -7.817 flat angles P-C4'-P energy: -3.319 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: -21.600 (S_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: 210 Temperature: 1.050000 Total energy: -126.217320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.217320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.617320 (E_RNA) where: Base-Base interactions energy: -66.483 where: short stacking energy: -26.640 Base-Backbone interact. energy: -0.684 local terms energy: -37.449825 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -6.315 flat angles C4'-P-C4' energy: -9.258 flat angles P-C4'-P energy: -5.476 tors. eta vs tors. theta energy: -9.080 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -120.765002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.765002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.165002 (E_RNA) where: Base-Base interactions energy: -64.321 where: short stacking energy: -26.946 Base-Backbone interact. energy: -0.000 local terms energy: -34.843974 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -7.393 flat angles P-C4'-P energy: -4.726 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -116.996804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.996804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.216934 (E_RNA) where: Base-Base interactions energy: -66.915 where: short stacking energy: -34.419 Base-Backbone interact. energy: -0.000 local terms energy: -30.301965 where: bonds (distance) C4'-P energy: -3.088 bonds (distance) P-C4' energy: -6.181 flat angles C4'-P-C4' energy: -6.595 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -8.214 Dist. restrs. and SS energy: -19.780 (S_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: 210 Temperature: 1.200000 Total energy: -115.885875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.885875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.285875 (E_RNA) where: Base-Base interactions energy: -65.816 where: short stacking energy: -30.343 Base-Backbone interact. energy: -0.003 local terms energy: -28.466832 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.157 flat angles P-C4'-P energy: -1.550 tors. eta vs tors. theta energy: -4.879 Dist. restrs. and SS energy: -21.600 (S_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: 210 Temperature: 1.250000 Total energy: -118.038503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.038503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.438503 (E_RNA) where: Base-Base interactions energy: -61.445 where: short stacking energy: -29.470 Base-Backbone interact. energy: -0.000 local terms energy: -34.993232 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -8.678 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: -5.872 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -113.214236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.214236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.614236 (E_RNA) where: Base-Base interactions energy: -69.438 where: short stacking energy: -20.582 Base-Backbone interact. energy: 0.010 local terms energy: -22.186690 where: bonds (distance) C4'-P energy: -5.021 bonds (distance) P-C4' energy: -6.258 flat angles C4'-P-C4' energy: -6.175 flat angles P-C4'-P energy: -1.251 tors. eta vs tors. theta energy: -3.481 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -113.633406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.633406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.033406 (E_RNA) where: Base-Base interactions energy: -60.727 where: short stacking energy: -25.342 Base-Backbone interact. energy: -0.180 local terms energy: -31.127106 where: bonds (distance) C4'-P energy: -5.075 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -5.999 flat angles P-C4'-P energy: -3.753 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -129.914304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.914304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.314304 (E_RNA) where: Base-Base interactions energy: -73.280 where: short stacking energy: -34.003 Base-Backbone interact. energy: 0.005 local terms energy: -35.039158 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.181 flat angles C4'-P-C4' energy: -7.888 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: -5.638 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -124.311110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.311110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.535601 (E_RNA) where: Base-Base interactions energy: -68.082 where: short stacking energy: -32.724 Base-Backbone interact. energy: -0.158 local terms energy: -36.295747 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -5.579 flat angles C4'-P-C4' energy: -8.828 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: -19.776 (S_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: 1.000000 Total energy: -126.897157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.897157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.121414 (E_RNA) where: Base-Base interactions energy: -78.709 where: short stacking energy: -22.989 Base-Backbone interact. energy: -0.047 local terms energy: -28.365787 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -4.838 flat angles P-C4'-P energy: -4.762 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: -19.776 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -122.843764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.843764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.243764 (E_RNA) where: Base-Base interactions energy: -69.352 where: short stacking energy: -31.422 Base-Backbone interact. energy: -0.001 local terms energy: -31.890661 where: bonds (distance) C4'-P energy: -6.744 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -6.305 flat angles P-C4'-P energy: -3.698 tors. eta vs tors. theta energy: -7.621 Dist. restrs. and SS energy: -21.600 (S_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: 211 Temperature: 1.100000 Total energy: -120.341651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.341651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.741651 (E_RNA) where: Base-Base interactions energy: -66.143 where: short stacking energy: -27.969 Base-Backbone interact. energy: -0.012 local terms energy: -32.586932 where: bonds (distance) C4'-P energy: -5.998 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -8.495 flat angles P-C4'-P energy: -2.845 tors. eta vs tors. theta energy: -7.229 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -119.168073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.168073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.500703 (E_RNA) where: Base-Base interactions energy: -67.344 where: short stacking energy: -32.685 Base-Backbone interact. energy: -0.867 local terms energy: -33.290369 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -8.029 flat angles C4'-P-C4' energy: -7.244 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -5.909 Dist. restrs. and SS energy: -17.667 (S_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: 211 Temperature: 1.200000 Total energy: -120.746715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.746715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.146715 (E_RNA) where: Base-Base interactions energy: -71.082 where: short stacking energy: -31.784 Base-Backbone interact. energy: -0.002 local terms energy: -28.062751 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -7.012 flat angles C4'-P-C4' energy: -5.014 flat angles P-C4'-P energy: -1.246 tors. eta vs tors. theta energy: -7.683 Dist. restrs. and SS energy: -21.600 (S_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: 211 Temperature: 1.250000 Total energy: -118.151025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.151025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.551025 (E_RNA) where: Base-Base interactions energy: -65.996 where: short stacking energy: -27.955 Base-Backbone interact. energy: -0.001 local terms energy: -30.554352 where: bonds (distance) C4'-P energy: -5.767 bonds (distance) P-C4' energy: -5.579 flat angles C4'-P-C4' energy: -9.467 flat angles P-C4'-P energy: -5.354 tors. eta vs tors. theta energy: -4.388 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -118.167705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.167705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.302770 (E_RNA) where: Base-Base interactions energy: -68.518 where: short stacking energy: -36.341 Base-Backbone interact. energy: -0.000 local terms energy: -31.784796 where: bonds (distance) C4'-P energy: -6.545 bonds (distance) P-C4' energy: -1.891 flat angles C4'-P-C4' energy: -7.796 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -9.436 Dist. restrs. and SS energy: -17.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -113.070587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.070587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.470587 (E_RNA) where: Base-Base interactions energy: -57.795 where: short stacking energy: -27.338 Base-Backbone interact. energy: -0.002 local terms energy: -33.674101 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -7.234 flat angles C4'-P-C4' energy: -5.385 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -7.301 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -129.285650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.285650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.685650 (E_RNA) where: Base-Base interactions energy: -71.997 where: short stacking energy: -30.245 Base-Backbone interact. energy: -0.000 local terms energy: -35.688127 where: bonds (distance) C4'-P energy: -8.407 bonds (distance) P-C4' energy: -7.327 flat angles C4'-P-C4' energy: -8.696 flat angles P-C4'-P energy: -2.684 tors. eta vs tors. theta energy: -8.573 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -126.876703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.876703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.276703 (E_RNA) where: Base-Base interactions energy: -68.726 where: short stacking energy: -34.647 Base-Backbone interact. energy: -0.297 local terms energy: -36.253212 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -7.199 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -7.577 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -124.532454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.532454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.932454 (E_RNA) where: Base-Base interactions energy: -69.773 where: short stacking energy: -28.560 Base-Backbone interact. energy: -0.004 local terms energy: -33.155885 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -3.894 flat angles P-C4'-P energy: -4.625 tors. eta vs tors. theta energy: -8.790 Dist. restrs. and SS energy: -21.600 (S_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: 212 Temperature: 1.050000 Total energy: -127.964950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.964950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.364950 (E_RNA) where: Base-Base interactions energy: -68.423 where: short stacking energy: -28.667 Base-Backbone interact. energy: -0.001 local terms energy: -37.941445 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -9.011 flat angles P-C4'-P energy: -3.809 tors. eta vs tors. theta energy: -8.121 Dist. restrs. and SS energy: -21.600 (S_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: 212 Temperature: 1.100000 Total energy: -123.000762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.000762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.400762 (E_RNA) where: Base-Base interactions energy: -69.348 where: short stacking energy: -33.481 Base-Backbone interact. energy: 0.800 local terms energy: -32.853170 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -7.154 flat angles C4'-P-C4' energy: -6.686 flat angles P-C4'-P energy: -2.580 tors. eta vs tors. theta energy: -8.792 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -121.928503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.928503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.328503 (E_RNA) where: Base-Base interactions energy: -64.190 where: short stacking energy: -26.376 Base-Backbone interact. energy: 0.650 local terms energy: -36.787623 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -6.650 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -7.716 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -121.760139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.760139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.963989 (E_RNA) where: Base-Base interactions energy: -70.916 where: short stacking energy: -26.959 Base-Backbone interact. energy: -0.976 local terms energy: -30.071682 where: bonds (distance) C4'-P energy: -7.323 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -6.265 flat angles P-C4'-P energy: -3.144 tors. eta vs tors. theta energy: -4.245 Dist. restrs. and SS energy: -19.796 (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: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -115.501554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.501554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.901554 (E_RNA) where: Base-Base interactions energy: -65.294 where: short stacking energy: -21.325 Base-Backbone interact. energy: -0.178 local terms energy: -28.429127 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -5.663 flat angles C4'-P-C4' energy: -6.873 flat angles P-C4'-P energy: -2.563 tors. eta vs tors. theta energy: -4.640 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -118.747853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.747853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.147853 (E_RNA) where: Base-Base interactions energy: -66.102 where: short stacking energy: -24.533 Base-Backbone interact. energy: -0.005 local terms energy: -31.040998 where: bonds (distance) C4'-P energy: -6.744 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.389 flat angles P-C4'-P energy: -0.119 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -115.985819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.985819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.220774 (E_RNA) where: Base-Base interactions energy: -66.181 where: short stacking energy: -28.859 Base-Backbone interact. energy: -0.231 local terms energy: -29.808911 where: bonds (distance) C4'-P energy: -5.083 bonds (distance) P-C4' energy: -6.990 flat angles C4'-P-C4' energy: -6.387 flat angles P-C4'-P energy: -4.218 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: -19.765 (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: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -129.607653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.607653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.007653 (E_RNA) where: Base-Base interactions energy: -76.123 where: short stacking energy: -30.228 Base-Backbone interact. energy: -0.001 local terms energy: -31.883507 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -5.614 flat angles P-C4'-P energy: -4.103 tors. eta vs tors. theta energy: -6.217 Dist. restrs. and SS energy: -21.600 (S_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: 213 Temperature: 0.950000 Total energy: -127.148477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.148477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.370249 (E_RNA) where: Base-Base interactions energy: -76.444 where: short stacking energy: -25.443 Base-Backbone interact. energy: -0.002 local terms energy: -30.924201 where: bonds (distance) C4'-P energy: -5.589 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.895 flat angles P-C4'-P energy: -3.991 tors. eta vs tors. theta energy: -5.558 Dist. restrs. and SS energy: -19.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -125.697430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.697430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.097430 (E_RNA) where: Base-Base interactions energy: -67.475 where: short stacking energy: -28.652 Base-Backbone interact. energy: -0.000 local terms energy: -36.622015 where: bonds (distance) C4'-P energy: -7.989 bonds (distance) P-C4' energy: -6.258 flat angles C4'-P-C4' energy: -8.478 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -7.628 Dist. restrs. and SS energy: -21.600 (S_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: 213 Temperature: 1.050000 Total energy: -119.226844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.226844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.633440 (E_RNA) where: Base-Base interactions energy: -66.553 where: short stacking energy: -28.141 Base-Backbone interact. energy: -0.012 local terms energy: -33.067952 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.806 flat angles P-C4'-P energy: -2.625 tors. eta vs tors. theta energy: -5.796 Dist. restrs. and SS energy: -19.593 (S_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: 213 Temperature: 1.100000 Total energy: -124.749364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.749364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.149364 (E_RNA) where: Base-Base interactions energy: -66.060 where: short stacking energy: -28.886 Base-Backbone interact. energy: -1.181 local terms energy: -35.908278 where: bonds (distance) C4'-P energy: -6.971 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.494 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -5.849 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -120.374919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.374919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.774919 (E_RNA) where: Base-Base interactions energy: -65.226 where: short stacking energy: -26.030 Base-Backbone interact. energy: -0.000 local terms energy: -33.549113 where: bonds (distance) C4'-P energy: -4.222 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -6.202 tors. eta vs tors. theta energy: -8.198 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -119.274780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.274780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.674780 (E_RNA) where: Base-Base interactions energy: -65.423 where: short stacking energy: -28.226 Base-Backbone interact. energy: -0.000 local terms energy: -32.251570 where: bonds (distance) C4'-P energy: -7.811 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -7.295 flat angles P-C4'-P energy: -1.932 tors. eta vs tors. theta energy: -7.281 Dist. restrs. and SS energy: -21.600 (S_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: 213 Temperature: 1.250000 Total energy: -115.777641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.777641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.177641 (E_RNA) where: Base-Base interactions energy: -64.809 where: short stacking energy: -27.932 Base-Backbone interact. energy: -0.634 local terms energy: -28.735488 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -4.145 flat angles C4'-P-C4' energy: -5.997 flat angles P-C4'-P energy: -4.158 tors. eta vs tors. theta energy: -6.288 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -110.676723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.676723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.076723 (E_RNA) where: Base-Base interactions energy: -60.884 where: short stacking energy: -23.544 Base-Backbone interact. energy: -0.006 local terms energy: -28.187373 where: bonds (distance) C4'-P energy: -6.184 bonds (distance) P-C4' energy: -6.453 flat angles C4'-P-C4' energy: -7.292 flat angles P-C4'-P energy: -3.475 tors. eta vs tors. theta energy: -4.783 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -115.089722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.089722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.290343 (E_RNA) where: Base-Base interactions energy: -69.986 where: short stacking energy: -28.522 Base-Backbone interact. energy: -0.000 local terms energy: -25.303986 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -4.232 flat angles C4'-P-C4' energy: -4.616 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -3.565 Dist. restrs. and SS energy: -19.799 (S_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: 214 Temperature: 0.900000 Total energy: -128.297793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.297793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.697793 (E_RNA) where: Base-Base interactions energy: -69.476 where: short stacking energy: -31.403 Base-Backbone interact. energy: -0.633 local terms energy: -36.588573 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -7.139 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: -8.025 Dist. restrs. and SS energy: -21.600 (S_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: 214 Temperature: 0.950000 Total energy: -127.853628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.853628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.253628 (E_RNA) where: Base-Base interactions energy: -68.514 where: short stacking energy: -33.739 Base-Backbone interact. energy: -1.176 local terms energy: -36.563967 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -8.449 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -122.610777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.610777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.010777 (E_RNA) where: Base-Base interactions energy: -70.774 where: short stacking energy: -29.652 Base-Backbone interact. energy: -0.128 local terms energy: -30.108744 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -6.872 flat angles C4'-P-C4' energy: -6.298 flat angles P-C4'-P energy: -3.607 tors. eta vs tors. theta energy: -6.029 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -121.726964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.726964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.037915 (E_RNA) where: Base-Base interactions energy: -64.639 where: short stacking energy: -27.650 Base-Backbone interact. energy: -0.002 local terms energy: -37.396531 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -8.763 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: -19.689 (S_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: 214 Temperature: 1.100000 Total energy: -122.327960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.327960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.568443 (E_RNA) where: Base-Base interactions energy: -71.585 where: short stacking energy: -20.275 Base-Backbone interact. energy: -0.010 local terms energy: -30.973061 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -7.602 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -2.555 Dist. restrs. and SS energy: -19.760 (S_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: 214 Temperature: 1.150000 Total energy: -119.194347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.194347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.460166 (E_RNA) where: Base-Base interactions energy: -70.282 where: short stacking energy: -20.099 Base-Backbone interact. energy: -0.004 local terms energy: -29.174031 where: bonds (distance) C4'-P energy: -6.991 bonds (distance) P-C4' energy: -6.149 flat angles C4'-P-C4' energy: -5.298 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -5.484 Dist. restrs. and SS energy: -19.734 (S_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: 214 Temperature: 1.200000 Total energy: -120.413141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.413141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.813141 (E_RNA) where: Base-Base interactions energy: -65.783 where: short stacking energy: -29.718 Base-Backbone interact. energy: -0.690 local terms energy: -32.340951 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -7.438 flat angles C4'-P-C4' energy: -4.682 flat angles P-C4'-P energy: -5.935 tors. eta vs tors. theta energy: -5.952 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -113.973896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.973896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.343288 (E_RNA) where: Base-Base interactions energy: -61.346 where: short stacking energy: -29.833 Base-Backbone interact. energy: -0.000 local terms energy: -32.997454 where: bonds (distance) C4'-P energy: -6.458 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.703 flat angles P-C4'-P energy: -4.639 tors. eta vs tors. theta energy: -5.536 Dist. restrs. and SS energy: -19.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -109.727446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.727446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.310457 (E_RNA) where: Base-Base interactions energy: -60.594 where: short stacking energy: -27.352 Base-Backbone interact. energy: -0.013 local terms energy: -31.704188 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -6.976 flat angles P-C4'-P energy: -3.701 tors. eta vs tors. theta energy: -5.675 Dist. restrs. and SS energy: -17.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -114.103040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.103040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.503040 (E_RNA) where: Base-Base interactions energy: -63.355 where: short stacking energy: -23.310 Base-Backbone interact. energy: -0.000 local terms energy: -29.147894 where: bonds (distance) C4'-P energy: -6.383 bonds (distance) P-C4' energy: -7.793 flat angles C4'-P-C4' energy: -5.364 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -3.451 Dist. restrs. and SS energy: -21.600 (S_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: 215 Temperature: 0.900000 Total energy: -124.242501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.242501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.642501 (E_RNA) where: Base-Base interactions energy: -75.881 where: short stacking energy: -19.764 Base-Backbone interact. energy: -0.029 local terms energy: -26.732237 where: bonds (distance) C4'-P energy: -6.619 bonds (distance) P-C4' energy: -6.159 flat angles C4'-P-C4' energy: -7.006 flat angles P-C4'-P energy: -4.298 tors. eta vs tors. theta energy: -2.651 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -123.454655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.454655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.854655 (E_RNA) where: Base-Base interactions energy: -67.919 where: short stacking energy: -22.677 Base-Backbone interact. energy: -0.016 local terms energy: -33.919374 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.158 flat angles P-C4'-P energy: -4.356 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: -21.600 (S_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: 215 Temperature: 1.000000 Total energy: -127.682396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.682396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.082396 (E_RNA) where: Base-Base interactions energy: -70.696 where: short stacking energy: -32.461 Base-Backbone interact. energy: -0.000 local terms energy: -35.386204 where: bonds (distance) C4'-P energy: -7.452 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.067 flat angles P-C4'-P energy: -5.251 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: -21.600 (S_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: 215 Temperature: 1.050000 Total energy: -120.512870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.512870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.912870 (E_RNA) where: Base-Base interactions energy: -65.683 where: short stacking energy: -25.709 Base-Backbone interact. energy: -0.001 local terms energy: -33.229321 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -6.164 flat angles P-C4'-P energy: -3.749 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: -21.600 (S_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: 215 Temperature: 1.100000 Total energy: -127.335347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.335347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.735347 (E_RNA) where: Base-Base interactions energy: -67.909 where: short stacking energy: -30.884 Base-Backbone interact. energy: -0.872 local terms energy: -36.953867 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -6.872 flat angles C4'-P-C4' energy: -9.056 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: -21.600 (S_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: 215 Temperature: 1.150000 Total energy: -117.283746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.283746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.683746 (E_RNA) where: Base-Base interactions energy: -63.651 where: short stacking energy: -26.558 Base-Backbone interact. energy: -0.005 local terms energy: -32.027277 where: bonds (distance) C4'-P energy: -6.496 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -5.679 flat angles P-C4'-P energy: -4.216 tors. eta vs tors. theta energy: -6.080 Dist. restrs. and SS energy: -21.600 (S_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: 215 Temperature: 1.200000 Total energy: -114.410144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.410144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.810144 (E_RNA) where: Base-Base interactions energy: -63.773 where: short stacking energy: -27.462 Base-Backbone interact. energy: -0.000 local terms energy: -29.037120 where: bonds (distance) C4'-P energy: -4.090 bonds (distance) P-C4' energy: -7.579 flat angles C4'-P-C4' energy: -4.229 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -115.529087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.529087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.929087 (E_RNA) where: Base-Base interactions energy: -64.597 where: short stacking energy: -26.244 Base-Backbone interact. energy: -0.008 local terms energy: -29.324133 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -3.552 flat angles P-C4'-P energy: -4.480 tors. eta vs tors. theta energy: -4.802 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -114.245777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.245777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.574799 (E_RNA) where: Base-Base interactions energy: -57.908 where: short stacking energy: -24.281 Base-Backbone interact. energy: -0.000 local terms energy: -36.666581 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -8.112 flat angles C4'-P-C4' energy: -5.871 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -8.436 Dist. restrs. and SS energy: -19.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -111.126530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.126530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.342247 (E_RNA) where: Base-Base interactions energy: -59.347 where: short stacking energy: -26.843 Base-Backbone interact. energy: -0.001 local terms energy: -31.995050 where: bonds (distance) C4'-P energy: -4.980 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -7.503 flat angles P-C4'-P energy: -5.301 tors. eta vs tors. theta energy: -4.873 Dist. restrs. and SS energy: -19.784 (S_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: 216 Temperature: 0.900000 Total energy: -128.497443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.497443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.823544 (E_RNA) where: Base-Base interactions energy: -80.890 where: short stacking energy: -20.273 Base-Backbone interact. energy: -0.024 local terms energy: -27.909337 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.627 flat angles P-C4'-P energy: -1.886 tors. eta vs tors. theta energy: -1.943 Dist. restrs. and SS energy: -19.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -127.402724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.402724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.802724 (E_RNA) where: Base-Base interactions energy: -70.007 where: short stacking energy: -28.822 Base-Backbone interact. energy: -0.001 local terms energy: -35.795329 where: bonds (distance) C4'-P energy: -6.835 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.186 flat angles P-C4'-P energy: -5.127 tors. eta vs tors. theta energy: -8.303 Dist. restrs. and SS energy: -21.600 (S_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: 216 Temperature: 1.000000 Total energy: -122.795822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.795822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.195822 (E_RNA) where: Base-Base interactions energy: -70.447 where: short stacking energy: -29.019 Base-Backbone interact. energy: 0.054 local terms energy: -30.802148 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -6.089 flat angles C4'-P-C4' energy: -6.888 flat angles P-C4'-P energy: -5.238 tors. eta vs tors. theta energy: -6.171 Dist. restrs. and SS energy: -21.600 (S_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: 216 Temperature: 1.050000 Total energy: -123.837244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.837244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.237244 (E_RNA) where: Base-Base interactions energy: -67.014 where: short stacking energy: -30.230 Base-Backbone interact. energy: -0.000 local terms energy: -35.222988 where: bonds (distance) C4'-P energy: -6.834 bonds (distance) P-C4' energy: -7.538 flat angles C4'-P-C4' energy: -6.402 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -8.709 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -122.658173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.658173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.058173 (E_RNA) where: Base-Base interactions energy: -69.336 where: short stacking energy: -29.353 Base-Backbone interact. energy: -0.045 local terms energy: -31.676562 where: bonds (distance) C4'-P energy: -5.191 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -8.087 flat angles P-C4'-P energy: -2.943 tors. eta vs tors. theta energy: -7.362 Dist. restrs. and SS energy: -21.600 (S_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: 216 Temperature: 1.150000 Total energy: -122.556172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.556172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.798356 (E_RNA) where: Base-Base interactions energy: -63.493 where: short stacking energy: -25.534 Base-Backbone interact. energy: -1.839 local terms energy: -37.466194 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -7.505 flat angles P-C4'-P energy: -5.448 tors. eta vs tors. theta energy: -7.517 Dist. restrs. and SS energy: -19.758 (S_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: 216 Temperature: 1.200000 Total energy: -122.595805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.595805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.878712 (E_RNA) where: Base-Base interactions energy: -70.450 where: short stacking energy: -20.719 Base-Backbone interact. energy: -0.011 local terms energy: -32.417002 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -6.321 flat angles C4'-P-C4' energy: -7.380 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: -19.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -123.051999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.051999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.451999 (E_RNA) where: Base-Base interactions energy: -67.867 where: short stacking energy: -30.344 Base-Backbone interact. energy: -0.001 local terms energy: -33.584203 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -6.680 flat angles C4'-P-C4' energy: -7.286 flat angles P-C4'-P energy: -4.640 tors. eta vs tors. theta energy: -8.072 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -116.875625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.875625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.086389 (E_RNA) where: Base-Base interactions energy: -70.482 where: short stacking energy: -21.409 Base-Backbone interact. energy: -0.014 local terms energy: -26.590847 where: bonds (distance) C4'-P energy: -5.866 bonds (distance) P-C4' energy: -6.191 flat angles C4'-P-C4' energy: -7.849 flat angles P-C4'-P energy: -4.431 tors. eta vs tors. theta energy: -2.255 Dist. restrs. and SS energy: -19.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -115.180377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.180377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.580377 (E_RNA) where: Base-Base interactions energy: -65.292 where: short stacking energy: -31.079 Base-Backbone interact. energy: -0.000 local terms energy: -28.288380 where: bonds (distance) C4'-P energy: -4.940 bonds (distance) P-C4' energy: -4.915 flat angles C4'-P-C4' energy: -6.882 flat angles P-C4'-P energy: -3.480 tors. eta vs tors. theta energy: -8.072 Dist. restrs. and SS energy: -21.600 (S_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: 217 Temperature: 0.900000 Total energy: -124.853889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.853889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.217492 (E_RNA) where: Base-Base interactions energy: -69.635 where: short stacking energy: -23.592 Base-Backbone interact. energy: -0.607 local terms energy: -34.975052 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -9.110 flat angles P-C4'-P energy: -3.680 tors. eta vs tors. theta energy: -6.044 Dist. restrs. and SS energy: -19.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -123.317870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.317870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.949958 (E_RNA) where: Base-Base interactions energy: -74.804 where: short stacking energy: -35.268 Base-Backbone interact. energy: -0.000 local terms energy: -31.145418 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -5.768 flat angles C4'-P-C4' energy: -9.516 flat angles P-C4'-P energy: -2.328 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: -17.368 (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: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -127.986284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.986284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.386284 (E_RNA) where: Base-Base interactions energy: -65.613 where: short stacking energy: -30.214 Base-Backbone interact. energy: -0.000 local terms energy: -40.773323 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.530 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -7.753 Dist. restrs. and SS energy: -21.600 (S_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: 217 Temperature: 1.050000 Total energy: -124.366802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.366802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.766802 (E_RNA) where: Base-Base interactions energy: -68.667 where: short stacking energy: -30.638 Base-Backbone interact. energy: -0.003 local terms energy: -34.097109 where: bonds (distance) C4'-P energy: -7.252 bonds (distance) P-C4' energy: -6.089 flat angles C4'-P-C4' energy: -8.445 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -5.589 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -121.654307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.654307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.054307 (E_RNA) where: Base-Base interactions energy: -66.215 where: short stacking energy: -32.882 Base-Backbone interact. energy: -0.267 local terms energy: -33.572881 where: bonds (distance) C4'-P energy: -6.877 bonds (distance) P-C4' energy: -4.847 flat angles C4'-P-C4' energy: -9.381 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -6.823 Dist. restrs. and SS energy: -21.600 (S_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: 217 Temperature: 1.150000 Total energy: -119.502531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.502531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.902531 (E_RNA) where: Base-Base interactions energy: -67.760 where: short stacking energy: -27.144 Base-Backbone interact. energy: -0.000 local terms energy: -30.142474 where: bonds (distance) C4'-P energy: -3.332 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -6.532 flat angles P-C4'-P energy: -4.072 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: -21.600 (S_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: 217 Temperature: 1.200000 Total energy: -110.848096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.848096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.248096 (E_RNA) where: Base-Base interactions energy: -63.365 where: short stacking energy: -29.521 Base-Backbone interact. energy: -0.003 local terms energy: -25.879607 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -5.174 flat angles C4'-P-C4' energy: -3.733 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: -21.600 (S_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: 217 Temperature: 1.250000 Total energy: -121.385174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.385174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.785174 (E_RNA) where: Base-Base interactions energy: -67.642 where: short stacking energy: -29.771 Base-Backbone interact. energy: -0.000 local terms energy: -32.143288 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -7.257 flat angles P-C4'-P energy: -3.957 tors. eta vs tors. theta energy: -5.852 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -106.779131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.779131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.286802 (E_RNA) where: Base-Base interactions energy: -58.873 where: short stacking energy: -25.791 Base-Backbone interact. energy: -0.007 local terms energy: -30.406517 where: bonds (distance) C4'-P energy: -6.097 bonds (distance) P-C4' energy: -6.389 flat angles C4'-P-C4' energy: -5.538 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -5.713 Dist. restrs. and SS energy: -17.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -107.232844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.232844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.467990 (E_RNA) where: Base-Base interactions energy: -58.271 where: short stacking energy: -23.473 Base-Backbone interact. energy: -0.005 local terms energy: -29.191722 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -4.847 flat angles P-C4'-P energy: -2.738 tors. eta vs tors. theta energy: -6.168 Dist. restrs. and SS energy: -19.765 (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: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -127.716346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.716346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.116346 (E_RNA) where: Base-Base interactions energy: -75.382 where: short stacking energy: -29.001 Base-Backbone interact. energy: 0.360 local terms energy: -31.094872 where: bonds (distance) C4'-P energy: -7.700 bonds (distance) P-C4' energy: -6.414 flat angles C4'-P-C4' energy: -7.652 flat angles P-C4'-P energy: -4.441 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -130.612576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.612576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.012576 (E_RNA) where: Base-Base interactions energy: -69.970 where: short stacking energy: -31.502 Base-Backbone interact. energy: -0.230 local terms energy: -38.812718 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.169 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: -6.888 Dist. restrs. and SS energy: -21.600 (S_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: 218 Temperature: 1.000000 Total energy: -124.381655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.381655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.781655 (E_RNA) where: Base-Base interactions energy: -68.182 where: short stacking energy: -29.227 Base-Backbone interact. energy: -0.000 local terms energy: -34.599572 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -8.849 flat angles P-C4'-P energy: -4.371 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -121.742459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.742459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.142459 (E_RNA) where: Base-Base interactions energy: -71.216 where: short stacking energy: -29.521 Base-Backbone interact. energy: -0.041 local terms energy: -28.885567 where: bonds (distance) C4'-P energy: -5.059 bonds (distance) P-C4' energy: -3.904 flat angles C4'-P-C4' energy: -8.794 flat angles P-C4'-P energy: -4.058 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: -21.600 (S_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: 218 Temperature: 1.100000 Total energy: -121.416503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.416503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.816503 (E_RNA) where: Base-Base interactions energy: -65.795 where: short stacking energy: -28.004 Base-Backbone interact. energy: -0.000 local terms energy: -34.021015 where: bonds (distance) C4'-P energy: -8.603 bonds (distance) P-C4' energy: -8.330 flat angles C4'-P-C4' energy: -6.101 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: -21.600 (S_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: 218 Temperature: 1.150000 Total energy: -114.620136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.620136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.163205 (E_RNA) where: Base-Base interactions energy: -64.617 where: short stacking energy: -31.350 Base-Backbone interact. energy: -0.002 local terms energy: -35.544011 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -7.065 flat angles P-C4'-P energy: -5.524 tors. eta vs tors. theta energy: -6.542 Dist. restrs. and SS energy: -14.457 (S_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: 218 Temperature: 1.200000 Total energy: -118.637541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.637541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.037541 (E_RNA) where: Base-Base interactions energy: -64.660 where: short stacking energy: -24.411 Base-Backbone interact. energy: -0.219 local terms energy: -32.157718 where: bonds (distance) C4'-P energy: -7.045 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -8.803 flat angles P-C4'-P energy: -3.466 tors. eta vs tors. theta energy: -4.802 Dist. restrs. and SS energy: -21.600 (S_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: 1.250000 Total energy: -116.780930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.780930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.286342 (E_RNA) where: Base-Base interactions energy: -64.739 where: short stacking energy: -32.622 Base-Backbone interact. energy: -0.001 local terms energy: -32.546326 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.101 flat angles P-C4'-P energy: -3.102 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: -19.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -107.902925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.902925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.302925 (E_RNA) where: Base-Base interactions energy: -59.468 where: short stacking energy: -23.728 Base-Backbone interact. energy: -0.001 local terms energy: -26.833718 where: bonds (distance) C4'-P energy: -6.069 bonds (distance) P-C4' energy: -8.054 flat angles C4'-P-C4' energy: -6.729 flat angles P-C4'-P energy: -2.467 tors. eta vs tors. theta energy: -3.515 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -106.063476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.063476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.554186 (E_RNA) where: Base-Base interactions energy: -55.574 where: short stacking energy: -20.806 Base-Backbone interact. energy: -0.696 local terms energy: -30.283737 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -6.256 flat angles C4'-P-C4' energy: -6.420 flat angles P-C4'-P energy: -1.647 tors. eta vs tors. theta energy: -8.269 Dist. restrs. and SS energy: -19.509 (S_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: 219 Temperature: 0.900000 Total energy: -129.160618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.160618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.560618 (E_RNA) where: Base-Base interactions energy: -71.308 where: short stacking energy: -26.739 Base-Backbone interact. energy: -0.122 local terms energy: -36.130652 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -7.750 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -5.605 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -129.943160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.943160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.343160 (E_RNA) where: Base-Base interactions energy: -70.027 where: short stacking energy: -29.075 Base-Backbone interact. energy: -1.053 local terms energy: -37.263342 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -7.289 flat angles P-C4'-P energy: -4.430 tors. eta vs tors. theta energy: -7.983 Dist. restrs. and SS energy: -21.600 (S_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: 219 Temperature: 1.000000 Total energy: -123.634755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.634755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.034755 (E_RNA) where: Base-Base interactions energy: -66.725 where: short stacking energy: -31.719 Base-Backbone interact. energy: -0.000 local terms energy: -35.309315 where: bonds (distance) C4'-P energy: -7.195 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -9.114 flat angles P-C4'-P energy: -2.301 tors. eta vs tors. theta energy: -7.602 Dist. restrs. and SS energy: -21.600 (S_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: 219 Temperature: 1.050000 Total energy: -120.525339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.525339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.925339 (E_RNA) where: Base-Base interactions energy: -65.178 where: short stacking energy: -25.636 Base-Backbone interact. energy: -0.003 local terms energy: -33.744074 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -8.352 flat angles C4'-P-C4' energy: -9.158 flat angles P-C4'-P energy: -2.978 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -121.509779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.509779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.909779 (E_RNA) where: Base-Base interactions energy: -68.562 where: short stacking energy: -31.332 Base-Backbone interact. energy: -0.394 local terms energy: -30.953814 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -4.834 flat angles C4'-P-C4' energy: -5.996 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -7.331 Dist. restrs. and SS energy: -21.600 (S_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: 219 Temperature: 1.150000 Total energy: -118.250222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.250222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.650222 (E_RNA) where: Base-Base interactions energy: -62.836 where: short stacking energy: -28.986 Base-Backbone interact. energy: -0.000 local terms energy: -33.814264 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -3.659 flat angles C4'-P-C4' energy: -7.869 flat angles P-C4'-P energy: -5.985 tors. eta vs tors. theta energy: -8.830 Dist. restrs. and SS energy: -21.600 (S_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: 1.200000 Total energy: -117.453129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.453129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.853129 (E_RNA) where: Base-Base interactions energy: -69.064 where: short stacking energy: -31.553 Base-Backbone interact. energy: -0.005 local terms energy: -26.784106 where: bonds (distance) C4'-P energy: -4.184 bonds (distance) P-C4' energy: -6.842 flat angles C4'-P-C4' energy: -7.939 flat angles P-C4'-P energy: -0.962 tors. eta vs tors. theta energy: -6.857 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -118.364884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.364884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.764884 (E_RNA) where: Base-Base interactions energy: -61.183 where: short stacking energy: -25.095 Base-Backbone interact. energy: -0.587 local terms energy: -34.995377 where: bonds (distance) C4'-P energy: -8.217 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -8.196 flat angles P-C4'-P energy: -3.516 tors. eta vs tors. theta energy: -5.938 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -113.941434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.941434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.341434 (E_RNA) where: Base-Base interactions energy: -63.243 where: short stacking energy: -27.302 Base-Backbone interact. energy: -0.801 local terms energy: -28.297938 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -2.181 flat angles C4'-P-C4' energy: -7.804 flat angles P-C4'-P energy: -3.928 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -110.945277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.945277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.282165 (E_RNA) where: Base-Base interactions energy: -64.140 where: short stacking energy: -26.415 Base-Backbone interact. energy: -0.002 local terms energy: -27.140554 where: bonds (distance) C4'-P energy: -6.632 bonds (distance) P-C4' energy: -6.185 flat angles C4'-P-C4' energy: -7.530 flat angles P-C4'-P energy: -1.990 tors. eta vs tors. theta energy: -4.804 Dist. restrs. and SS energy: -19.663 (S_DIST_RNA) chem. 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: -127.828890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.828890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.228890 (E_RNA) where: Base-Base interactions energy: -69.254 where: short stacking energy: -34.474 Base-Backbone interact. energy: -0.684 local terms energy: -36.290986 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -8.382 flat angles P-C4'-P energy: -2.791 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -123.966257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.966257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.366257 (E_RNA) where: Base-Base interactions energy: -67.113 where: short stacking energy: -28.797 Base-Backbone interact. energy: -0.043 local terms energy: -35.210063 where: bonds (distance) C4'-P energy: -8.242 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.510 flat angles P-C4'-P energy: -2.205 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: -21.600 (S_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: 220 Temperature: 1.000000 Total energy: -125.097366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.097366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.497366 (E_RNA) where: Base-Base interactions energy: -74.023 where: short stacking energy: -31.458 Base-Backbone interact. energy: -0.000 local terms energy: -29.474291 where: bonds (distance) C4'-P energy: -3.717 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -5.684 flat angles P-C4'-P energy: -3.106 tors. eta vs tors. theta energy: -8.589 Dist. restrs. and SS energy: -21.600 (S_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: 220 Temperature: 1.050000 Total energy: -125.694318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.694318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.925090 (E_RNA) where: Base-Base interactions energy: -74.582 where: short stacking energy: -29.630 Base-Backbone interact. energy: -0.000 local terms energy: -31.342353 where: bonds (distance) C4'-P energy: -5.447 bonds (distance) P-C4' energy: -6.217 flat angles C4'-P-C4' energy: -8.398 flat angles P-C4'-P energy: -4.185 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: -19.769 (S_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: 220 Temperature: 1.100000 Total energy: -125.806910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.806910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.206910 (E_RNA) where: Base-Base interactions energy: -67.957 where: short stacking energy: -26.852 Base-Backbone interact. energy: -0.000 local terms energy: -36.249581 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -7.839 flat angles P-C4'-P energy: -4.665 tors. eta vs tors. theta energy: -7.788 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -122.653750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.653750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.053750 (E_RNA) where: Base-Base interactions energy: -69.983 where: short stacking energy: -29.337 Base-Backbone interact. energy: -0.610 local terms energy: -30.460720 where: bonds (distance) C4'-P energy: -6.852 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -6.052 flat angles P-C4'-P energy: -3.543 tors. eta vs tors. theta energy: -6.234 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -119.600532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.600532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.951446 (E_RNA) where: Base-Base interactions energy: -66.263 where: short stacking energy: -20.304 Base-Backbone interact. energy: -0.002 local terms energy: -33.686127 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -7.471 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: -19.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -114.653009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.653009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.053009 (E_RNA) where: Base-Base interactions energy: -64.532 where: short stacking energy: -25.797 Base-Backbone interact. energy: -0.000 local terms energy: -28.521031 where: bonds (distance) C4'-P energy: -5.059 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -5.950 flat angles P-C4'-P energy: -2.637 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -118.873318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.873318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.077632 (E_RNA) where: Base-Base interactions energy: -63.033 where: short stacking energy: -28.254 Base-Backbone interact. energy: -0.000 local terms energy: -36.044699 where: bonds (distance) C4'-P energy: -6.396 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.426 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: -19.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -111.176549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.176549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.888188 (E_RNA) where: Base-Base interactions energy: -64.453 where: short stacking energy: -33.595 Base-Backbone interact. energy: -0.002 local terms energy: -29.434035 where: bonds (distance) C4'-P energy: -6.951 bonds (distance) P-C4' energy: -4.867 flat angles C4'-P-C4' energy: -8.302 flat angles P-C4'-P energy: -4.250 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: -17.288 (S_DIST_RNA) chem. 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: -127.728146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.728146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.128146 (E_RNA) where: Base-Base interactions energy: -68.055 where: short stacking energy: -32.043 Base-Backbone interact. energy: -0.972 local terms energy: -37.101247 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.160 flat angles P-C4'-P energy: -4.147 tors. eta vs tors. theta energy: -8.061 Dist. restrs. and SS energy: -21.600 (S_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: 0.950000 Total energy: -128.511142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.511142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.911142 (E_RNA) where: Base-Base interactions energy: -68.973 where: short stacking energy: -29.576 Base-Backbone interact. energy: -0.000 local terms energy: -37.938112 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.843 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: -7.257 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -124.801367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.801367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.201367 (E_RNA) where: Base-Base interactions energy: -68.000 where: short stacking energy: -30.025 Base-Backbone interact. energy: -0.721 local terms energy: -34.480193 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -7.491 flat angles C4'-P-C4' energy: -7.916 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -5.471 Dist. restrs. and SS energy: -21.600 (S_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: 221 Temperature: 1.050000 Total energy: -123.027980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.027980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.427980 (E_RNA) where: Base-Base interactions energy: -74.662 where: short stacking energy: -29.270 Base-Backbone interact. energy: -0.140 local terms energy: -26.625641 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -1.072 flat angles C4'-P-C4' energy: -5.710 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -5.844 Dist. restrs. and SS energy: -21.600 (S_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: 221 Temperature: 1.100000 Total energy: -123.522377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.522377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.922377 (E_RNA) where: Base-Base interactions energy: -67.799 where: short stacking energy: -27.620 Base-Backbone interact. energy: 1.158 local terms energy: -35.281358 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -7.586 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: -6.181 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -116.938137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.938137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.731473 (E_RNA) where: Base-Base interactions energy: -67.332 where: short stacking energy: -30.166 Base-Backbone interact. energy: -0.002 local terms energy: -34.396965 where: bonds (distance) C4'-P energy: -7.811 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.029 flat angles P-C4'-P energy: -2.135 tors. eta vs tors. theta energy: -8.043 Dist. restrs. and SS energy: -15.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -120.171694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.171694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.571694 (E_RNA) where: Base-Base interactions energy: -64.965 where: short stacking energy: -27.925 Base-Backbone interact. energy: -0.158 local terms energy: -33.448944 where: bonds (distance) C4'-P energy: -3.411 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -7.054 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -7.877 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -114.207075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.207075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.441476 (E_RNA) where: Base-Base interactions energy: -62.523 where: short stacking energy: -30.042 Base-Backbone interact. energy: -0.000 local terms energy: -31.918544 where: bonds (distance) C4'-P energy: -6.325 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.209 flat angles P-C4'-P energy: -0.642 tors. eta vs tors. theta energy: -8.681 Dist. restrs. and SS energy: -19.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -114.766174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.766174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.166174 (E_RNA) where: Base-Base interactions energy: -61.837 where: short stacking energy: -26.375 Base-Backbone interact. energy: -0.000 local terms energy: -31.328531 where: bonds (distance) C4'-P energy: -6.470 bonds (distance) P-C4' energy: -6.339 flat angles C4'-P-C4' energy: -6.330 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -5.226 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -112.352786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.352786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.752786 (E_RNA) where: Base-Base interactions energy: -57.004 where: short stacking energy: -28.492 Base-Backbone interact. energy: -0.000 local terms energy: -33.749135 where: bonds (distance) C4'-P energy: -5.137 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -8.189 flat angles P-C4'-P energy: -4.636 tors. eta vs tors. theta energy: -7.439 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -127.139874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.139874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.539874 (E_RNA) where: Base-Base interactions energy: -69.329 where: short stacking energy: -30.172 Base-Backbone interact. energy: -0.638 local terms energy: -35.572727 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -7.693 flat angles P-C4'-P energy: -3.331 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -130.651221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.651221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.051221 (E_RNA) where: Base-Base interactions energy: -72.773 where: short stacking energy: -34.909 Base-Backbone interact. energy: 1.037 local terms energy: -37.314470 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -7.498 flat angles C4'-P-C4' energy: -8.560 flat angles P-C4'-P energy: -6.461 tors. eta vs tors. theta energy: -6.772 Dist. restrs. and SS energy: -21.600 (S_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: 222 Temperature: 1.000000 Total energy: -126.005036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.005036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.430993 (E_RNA) where: Base-Base interactions energy: -73.304 where: short stacking energy: -33.260 Base-Backbone interact. energy: -0.006 local terms energy: -33.120954 where: bonds (distance) C4'-P energy: -7.299 bonds (distance) P-C4' energy: -7.241 flat angles C4'-P-C4' energy: -8.195 flat angles P-C4'-P energy: -4.732 tors. eta vs tors. theta energy: -5.654 Dist. restrs. and SS energy: -19.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -124.531276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.531276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.931276 (E_RNA) where: Base-Base interactions energy: -69.686 where: short stacking energy: -32.088 Base-Backbone interact. energy: -0.007 local terms energy: -33.237630 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -5.155 flat angles P-C4'-P energy: -3.549 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -121.438678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.438678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.838678 (E_RNA) where: Base-Base interactions energy: -65.098 where: short stacking energy: -28.055 Base-Backbone interact. energy: -1.053 local terms energy: -33.687951 where: bonds (distance) C4'-P energy: -3.470 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -8.743 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: -21.600 (S_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: 222 Temperature: 1.150000 Total energy: -116.744215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.744215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.144215 (E_RNA) where: Base-Base interactions energy: -66.007 where: short stacking energy: -25.670 Base-Backbone interact. energy: -0.006 local terms energy: -29.131134 where: bonds (distance) C4'-P energy: -5.219 bonds (distance) P-C4' energy: -5.393 flat angles C4'-P-C4' energy: -7.724 flat angles P-C4'-P energy: -4.462 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -118.263668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.263668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.480291 (E_RNA) where: Base-Base interactions energy: -67.743 where: short stacking energy: -33.115 Base-Backbone interact. energy: -0.000 local terms energy: -30.737370 where: bonds (distance) C4'-P energy: -2.842 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -7.566 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: -19.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -113.270174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.270174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.479471 (E_RNA) where: Base-Base interactions energy: -61.637 where: short stacking energy: -19.169 Base-Backbone interact. energy: -0.240 local terms energy: -31.602514 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -6.389 flat angles P-C4'-P energy: -3.780 tors. eta vs tors. theta energy: -5.676 Dist. restrs. and SS energy: -19.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -116.618267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.618267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.885657 (E_RNA) where: Base-Base interactions energy: -63.530 where: short stacking energy: -20.811 Base-Backbone interact. energy: -0.000 local terms energy: -33.354903 where: bonds (distance) C4'-P energy: -7.728 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.442 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -4.034 Dist. restrs. and SS energy: -19.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -117.942383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.942383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.342383 (E_RNA) where: Base-Base interactions energy: -67.050 where: short stacking energy: -26.402 Base-Backbone interact. energy: -0.379 local terms energy: -28.913826 where: bonds (distance) C4'-P energy: -1.448 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -7.026 flat angles P-C4'-P energy: -4.711 tors. eta vs tors. theta energy: -6.868 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -128.034251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.034251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.434251 (E_RNA) where: Base-Base interactions energy: -67.081 where: short stacking energy: -30.358 Base-Backbone interact. energy: -1.054 local terms energy: -38.299064 where: bonds (distance) C4'-P energy: -7.017 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.684 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -7.876 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -123.335335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.335335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.735335 (E_RNA) where: Base-Base interactions energy: -65.833 where: short stacking energy: -30.406 Base-Backbone interact. energy: -0.004 local terms energy: -35.898212 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -8.114 flat angles P-C4'-P energy: -3.840 tors. eta vs tors. theta energy: -5.968 Dist. restrs. and SS energy: -21.600 (S_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: 223 Temperature: 1.000000 Total energy: -127.692536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.692536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.092536 (E_RNA) where: Base-Base interactions energy: -70.677 where: short stacking energy: -34.252 Base-Backbone interact. energy: -0.000 local terms energy: -35.415760 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -8.778 flat angles C4'-P-C4' energy: -7.263 flat angles P-C4'-P energy: -3.105 tors. eta vs tors. theta energy: -7.580 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -121.770397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.770397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.170397 (E_RNA) where: Base-Base interactions energy: -65.135 where: short stacking energy: -32.889 Base-Backbone interact. energy: -0.002 local terms energy: -35.033748 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -6.748 flat angles C4'-P-C4' energy: -6.552 flat angles P-C4'-P energy: -5.340 tors. eta vs tors. theta energy: -8.844 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -117.827613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.827613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.041127 (E_RNA) where: Base-Base interactions energy: -69.171 where: short stacking energy: -29.911 Base-Backbone interact. energy: -0.003 local terms energy: -28.867764 where: bonds (distance) C4'-P energy: -4.835 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -7.510 flat angles P-C4'-P energy: -4.252 tors. eta vs tors. theta energy: -4.177 Dist. restrs. and SS energy: -19.786 (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: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -121.874775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.874775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.274775 (E_RNA) where: Base-Base interactions energy: -70.135 where: short stacking energy: -25.294 Base-Backbone interact. energy: -0.875 local terms energy: -29.264868 where: bonds (distance) C4'-P energy: -5.882 bonds (distance) P-C4' energy: -6.607 flat angles C4'-P-C4' energy: -4.772 flat angles P-C4'-P energy: -4.384 tors. eta vs tors. theta energy: -7.619 Dist. restrs. and SS energy: -21.600 (S_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: 223 Temperature: 1.200000 Total energy: -118.788793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.788793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.188793 (E_RNA) where: Base-Base interactions energy: -65.344 where: short stacking energy: -26.350 Base-Backbone interact. energy: -0.000 local terms energy: -31.844348 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -7.530 flat angles C4'-P-C4' energy: -6.058 flat angles P-C4'-P energy: -2.029 tors. eta vs tors. theta energy: -8.177 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -110.558747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.558747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.958747 (E_RNA) where: Base-Base interactions energy: -54.015 where: short stacking energy: -18.069 Base-Backbone interact. energy: -0.106 local terms energy: -34.838156 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -7.037 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -5.468 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -111.070377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.070377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.329907 (E_RNA) where: Base-Base interactions energy: -60.370 where: short stacking energy: -31.722 Base-Backbone interact. energy: -0.164 local terms energy: -30.795632 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -4.635 flat angles P-C4'-P energy: -1.750 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: -19.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -116.600649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.600649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.806613 (E_RNA) where: Base-Base interactions energy: -62.826 where: short stacking energy: -27.644 Base-Backbone interact. energy: -0.208 local terms energy: -33.772540 where: bonds (distance) C4'-P energy: -7.571 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -6.145 flat angles P-C4'-P energy: -4.472 tors. eta vs tors. theta energy: -7.335 Dist. restrs. and SS energy: -19.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -126.578208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.578208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.978208 (E_RNA) where: Base-Base interactions energy: -70.844 where: short stacking energy: -32.441 Base-Backbone interact. energy: -0.709 local terms energy: -33.425052 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -6.610 flat angles C4'-P-C4' energy: -8.080 flat angles P-C4'-P energy: -2.310 tors. eta vs tors. theta energy: -8.680 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -131.254102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.254102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.654102 (E_RNA) where: Base-Base interactions energy: -70.532 where: short stacking energy: -30.262 Base-Backbone interact. energy: -0.449 local terms energy: -38.673708 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.868 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -8.925 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -124.640123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.640123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.040123 (E_RNA) where: Base-Base interactions energy: -70.989 where: short stacking energy: -26.410 Base-Backbone interact. energy: -0.150 local terms energy: -31.900683 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -7.451 flat angles P-C4'-P energy: -2.318 tors. eta vs tors. theta energy: -5.118 Dist. restrs. and SS energy: -21.600 (S_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: 224 Temperature: 1.050000 Total energy: -124.303152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.303152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.703152 (E_RNA) where: Base-Base interactions energy: -70.886 where: short stacking energy: -32.696 Base-Backbone interact. energy: -0.018 local terms energy: -31.798699 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -6.258 flat angles P-C4'-P energy: -2.509 tors. eta vs tors. theta energy: -6.571 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -118.702361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.702361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.398256 (E_RNA) where: Base-Base interactions energy: -75.341 where: short stacking energy: -26.084 Base-Backbone interact. energy: -0.219 local terms energy: -28.838489 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -6.404 flat angles C4'-P-C4' energy: -3.841 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -5.395 Dist. restrs. and SS energy: -14.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -122.063009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.063009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.463009 (E_RNA) where: Base-Base interactions energy: -71.008 where: short stacking energy: -24.507 Base-Backbone interact. energy: -0.012 local terms energy: -29.442568 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -6.275 flat angles C4'-P-C4' energy: -8.550 flat angles P-C4'-P energy: -3.372 tors. eta vs tors. theta energy: -3.686 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -107.122373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.122373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.436320 (E_RNA) where: Base-Base interactions energy: -55.613 where: short stacking energy: -19.929 Base-Backbone interact. energy: -0.000 local terms energy: -31.822893 where: bonds (distance) C4'-P energy: -4.639 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -7.917 flat angles P-C4'-P energy: -3.988 tors. eta vs tors. theta energy: -7.129 Dist. restrs. and SS energy: -19.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -117.985013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.985013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.214306 (E_RNA) where: Base-Base interactions energy: -61.148 where: short stacking energy: -30.269 Base-Backbone interact. energy: -0.000 local terms energy: -37.066674 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -6.843 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -6.711 Dist. restrs. and SS energy: -19.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -107.553245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.553245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.614755 (E_RNA) where: Base-Base interactions energy: -57.840 where: short stacking energy: -23.179 Base-Backbone interact. energy: -0.003 local terms energy: -31.771732 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -7.792 flat angles C4'-P-C4' energy: -7.375 flat angles P-C4'-P energy: -2.694 tors. eta vs tors. theta energy: -5.175 Dist. restrs. and SS energy: -17.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -111.400515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.400515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.607907 (E_RNA) where: Base-Base interactions energy: -61.762 where: short stacking energy: -28.089 Base-Backbone interact. energy: -0.001 local terms energy: -29.844194 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -5.404 flat angles P-C4'-P energy: -4.227 tors. eta vs tors. theta energy: -5.414 Dist. restrs. and SS energy: -19.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -127.435986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.435986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.835986 (E_RNA) where: Base-Base interactions energy: -69.331 where: short stacking energy: -27.996 Base-Backbone interact. energy: -0.000 local terms energy: -36.504659 where: bonds (distance) C4'-P energy: -8.672 bonds (distance) P-C4' energy: -8.548 flat angles C4'-P-C4' energy: -8.356 flat angles P-C4'-P energy: -3.190 tors. eta vs tors. theta energy: -7.738 Dist. restrs. and SS energy: -21.600 (S_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: 225 Temperature: 0.950000 Total energy: -128.834051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.834051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.234051 (E_RNA) where: Base-Base interactions energy: -67.210 where: short stacking energy: -27.511 Base-Backbone interact. energy: -0.259 local terms energy: -39.765470 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -9.035 flat angles C4'-P-C4' energy: -7.351 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: -21.600 (S_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: 225 Temperature: 1.000000 Total energy: -121.082509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.082509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.482509 (E_RNA) where: Base-Base interactions energy: -65.957 where: short stacking energy: -25.943 Base-Backbone interact. energy: -0.001 local terms energy: -33.524381 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -7.174 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: -5.448 Dist. restrs. and SS energy: -21.600 (S_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: 225 Temperature: 1.050000 Total energy: -123.661979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.661979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.878132 (E_RNA) where: Base-Base interactions energy: -74.580 where: short stacking energy: -30.287 Base-Backbone interact. energy: -0.001 local terms energy: -29.297525 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -6.704 flat angles C4'-P-C4' energy: -2.589 flat angles P-C4'-P energy: -4.041 tors. eta vs tors. theta energy: -7.800 Dist. restrs. and SS energy: -19.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -119.637553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.637553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.037553 (E_RNA) where: Base-Base interactions energy: -69.591 where: short stacking energy: -30.824 Base-Backbone interact. energy: -0.000 local terms energy: -28.446094 where: bonds (distance) C4'-P energy: -3.307 bonds (distance) P-C4' energy: -6.886 flat angles C4'-P-C4' energy: -7.750 flat angles P-C4'-P energy: -4.328 tors. eta vs tors. theta energy: -6.175 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -120.554533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.554533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.954533 (E_RNA) where: Base-Base interactions energy: -64.712 where: short stacking energy: -29.131 Base-Backbone interact. energy: -0.850 local terms energy: -33.392563 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -7.030 flat angles C4'-P-C4' energy: -8.690 flat angles P-C4'-P energy: -4.003 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -119.563976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.563976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.963976 (E_RNA) where: Base-Base interactions energy: -66.599 where: short stacking energy: -31.547 Base-Backbone interact. energy: -0.267 local terms energy: -31.097963 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -7.709 flat angles C4'-P-C4' energy: -7.706 flat angles P-C4'-P energy: -3.321 tors. eta vs tors. theta energy: -5.209 Dist. restrs. and SS energy: -21.600 (S_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: 1.250000 Total energy: -114.533024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.533024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.933024 (E_RNA) where: Base-Base interactions energy: -65.900 where: short stacking energy: -23.399 Base-Backbone interact. energy: -0.093 local terms energy: -26.940015 where: bonds (distance) C4'-P energy: -6.769 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -6.899 flat angles P-C4'-P energy: -0.044 tors. eta vs tors. theta energy: -6.557 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -110.636230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.636230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.697532 (E_RNA) where: Base-Base interactions energy: -61.477 where: short stacking energy: -29.097 Base-Backbone interact. energy: -0.001 local terms energy: -33.219901 where: bonds (distance) C4'-P energy: -5.237 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -8.343 flat angles P-C4'-P energy: -3.687 tors. eta vs tors. theta energy: -8.166 Dist. restrs. and SS energy: -15.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -102.531445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.531445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.911101 (E_RNA) where: Base-Base interactions energy: -56.636 where: short stacking energy: -27.320 Base-Backbone interact. energy: -0.049 local terms energy: -28.226581 where: bonds (distance) C4'-P energy: -6.147 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -5.409 flat angles P-C4'-P energy: -4.954 tors. eta vs tors. theta energy: -3.076 Dist. restrs. and SS energy: -17.620 (S_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: 226 Temperature: 0.900000 Total energy: -129.005296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.005296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.405296 (E_RNA) where: Base-Base interactions energy: -70.548 where: short stacking energy: -32.023 Base-Backbone interact. energy: -0.275 local terms energy: -36.581812 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -7.202 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: -5.656 Dist. restrs. and SS energy: -21.600 (S_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: 0.950000 Total energy: -128.390113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.390113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.790113 (E_RNA) where: Base-Base interactions energy: -69.224 where: short stacking energy: -29.986 Base-Backbone interact. energy: -0.636 local terms energy: -36.930014 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.399 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: -21.600 (S_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: 226 Temperature: 1.000000 Total energy: -129.353812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.353812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.753812 (E_RNA) where: Base-Base interactions energy: -72.509 where: short stacking energy: -34.251 Base-Backbone interact. energy: -1.017 local terms energy: -34.227163 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -7.232 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: -7.180 Dist. restrs. and SS energy: -21.600 (S_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: 226 Temperature: 1.050000 Total energy: -126.511454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.511454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.911454 (E_RNA) where: Base-Base interactions energy: -69.526 where: short stacking energy: -28.058 Base-Backbone interact. energy: -0.164 local terms energy: -35.221651 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -7.265 flat angles P-C4'-P energy: -4.734 tors. eta vs tors. theta energy: -6.699 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -124.426956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.426956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.826956 (E_RNA) where: Base-Base interactions energy: -70.259 where: short stacking energy: -28.024 Base-Backbone interact. energy: 0.770 local terms energy: -33.338197 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -6.102 flat angles P-C4'-P energy: -3.271 tors. eta vs tors. theta energy: -5.877 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -123.382575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.382575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.782575 (E_RNA) where: Base-Base interactions energy: -69.133 where: short stacking energy: -28.408 Base-Backbone interact. energy: -0.379 local terms energy: -32.269738 where: bonds (distance) C4'-P energy: -6.353 bonds (distance) P-C4' energy: -7.174 flat angles C4'-P-C4' energy: -4.737 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: -21.600 (S_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: 1.200000 Total energy: -121.246363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.246363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.646363 (E_RNA) where: Base-Base interactions energy: -68.054 where: short stacking energy: -34.793 Base-Backbone interact. energy: 2.483 local terms energy: -34.076198 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -8.121 flat angles C4'-P-C4' energy: -9.305 flat angles P-C4'-P energy: -3.455 tors. eta vs tors. theta energy: -5.937 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -117.183198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.183198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.583198 (E_RNA) where: Base-Base interactions energy: -65.051 where: short stacking energy: -27.885 Base-Backbone interact. energy: -0.002 local terms energy: -30.530322 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -6.255 flat angles C4'-P-C4' energy: -6.788 flat angles P-C4'-P energy: -2.681 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -108.949467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.949467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.133035 (E_RNA) where: Base-Base interactions energy: -61.209 where: short stacking energy: -27.224 Base-Backbone interact. energy: 0.205 local terms energy: -30.129007 where: bonds (distance) C4'-P energy: -6.524 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -7.984 flat angles P-C4'-P energy: -1.966 tors. eta vs tors. theta energy: -5.047 Dist. restrs. and SS energy: -17.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -111.991765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.991765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.792762 (E_RNA) where: Base-Base interactions energy: -69.535 where: short stacking energy: -26.138 Base-Backbone interact. energy: -0.008 local terms energy: -27.250229 where: bonds (distance) C4'-P energy: -3.021 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -8.686 flat angles P-C4'-P energy: -0.971 tors. eta vs tors. theta energy: -7.021 Dist. restrs. and SS energy: -15.199 (S_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: 227 Temperature: 0.900000 Total energy: -132.298373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.298373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.698373 (E_RNA) where: Base-Base interactions energy: -77.330 where: short stacking energy: -31.189 Base-Backbone interact. energy: -0.876 local terms energy: -32.492335 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -7.238 flat angles C4'-P-C4' energy: -5.737 flat angles P-C4'-P energy: -4.058 tors. eta vs tors. theta energy: -7.436 Dist. restrs. and SS energy: -21.600 (S_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: 227 Temperature: 0.950000 Total energy: -130.109527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.109527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.509527 (E_RNA) where: Base-Base interactions energy: -72.298 where: short stacking energy: -35.236 Base-Backbone interact. energy: -0.000 local terms energy: -36.211441 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -8.143 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -121.792933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.792933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.192933 (E_RNA) where: Base-Base interactions energy: -65.333 where: short stacking energy: -29.399 Base-Backbone interact. energy: -0.910 local terms energy: -33.949910 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -7.425 flat angles C4'-P-C4' energy: -7.824 flat angles P-C4'-P energy: -4.596 tors. eta vs tors. theta energy: -6.173 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -123.832414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.832414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.232414 (E_RNA) where: Base-Base interactions energy: -69.521 where: short stacking energy: -26.890 Base-Backbone interact. energy: -1.420 local terms energy: -31.291850 where: bonds (distance) C4'-P energy: -6.578 bonds (distance) P-C4' energy: -4.966 flat angles C4'-P-C4' energy: -7.505 flat angles P-C4'-P energy: -3.730 tors. eta vs tors. theta energy: -8.514 Dist. restrs. and SS energy: -21.600 (S_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: 227 Temperature: 1.100000 Total energy: -120.362631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.362631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.762631 (E_RNA) where: Base-Base interactions energy: -67.570 where: short stacking energy: -27.411 Base-Backbone interact. energy: -0.001 local terms energy: -31.192085 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -7.274 flat angles P-C4'-P energy: -2.625 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -113.296516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.296516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.811124 (E_RNA) where: Base-Base interactions energy: -68.350 where: short stacking energy: -24.406 Base-Backbone interact. energy: -0.338 local terms energy: -27.123212 where: bonds (distance) C4'-P energy: -3.788 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.159 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -3.920 Dist. restrs. and SS energy: -17.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -118.403547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.403547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.803547 (E_RNA) where: Base-Base interactions energy: -67.461 where: short stacking energy: -22.912 Base-Backbone interact. energy: -0.001 local terms energy: -29.340652 where: bonds (distance) C4'-P energy: -4.996 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -6.205 flat angles P-C4'-P energy: -4.959 tors. eta vs tors. theta energy: -5.135 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -118.433780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.433780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.908896 (E_RNA) where: Base-Base interactions energy: -66.145 where: short stacking energy: -30.781 Base-Backbone interact. energy: -0.358 local terms energy: -32.406059 where: bonds (distance) C4'-P energy: -4.497 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -7.039 flat angles P-C4'-P energy: -4.118 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: -19.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -117.623142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.623142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.023142 (E_RNA) where: Base-Base interactions energy: -65.587 where: short stacking energy: -28.553 Base-Backbone interact. energy: -0.000 local terms energy: -30.435732 where: bonds (distance) C4'-P energy: -7.328 bonds (distance) P-C4' energy: -6.700 flat angles C4'-P-C4' energy: -4.735 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -5.174 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -119.443378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.443378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.843378 (E_RNA) where: Base-Base interactions energy: -71.040 where: short stacking energy: -29.983 Base-Backbone interact. energy: -0.000 local terms energy: -26.803296 where: bonds (distance) C4'-P energy: -7.323 bonds (distance) P-C4' energy: -4.029 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -3.822 tors. eta vs tors. theta energy: -4.148 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -129.648166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.648166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.048166 (E_RNA) where: Base-Base interactions energy: -74.813 where: short stacking energy: -31.777 Base-Backbone interact. energy: -1.054 local terms energy: -32.181064 where: bonds (distance) C4'-P energy: -4.056 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -7.772 flat angles P-C4'-P energy: -3.398 tors. eta vs tors. theta energy: -8.123 Dist. restrs. and SS energy: -21.600 (S_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: 228 Temperature: 0.950000 Total energy: -128.379657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.379657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.779657 (E_RNA) where: Base-Base interactions energy: -72.219 where: short stacking energy: -30.602 Base-Backbone interact. energy: -0.000 local terms energy: -34.560166 where: bonds (distance) C4'-P energy: -7.852 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -6.193 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -5.186 Dist. restrs. and SS energy: -21.600 (S_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: 228 Temperature: 1.000000 Total energy: -121.833189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.833189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.233189 (E_RNA) where: Base-Base interactions energy: -71.024 where: short stacking energy: -31.529 Base-Backbone interact. energy: 0.168 local terms energy: -29.377254 where: bonds (distance) C4'-P energy: -6.664 bonds (distance) P-C4' energy: -3.344 flat angles C4'-P-C4' energy: -7.562 flat angles P-C4'-P energy: -2.644 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -123.886295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.886295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.286295 (E_RNA) where: Base-Base interactions energy: -67.306 where: short stacking energy: -31.791 Base-Backbone interact. energy: -0.000 local terms energy: -34.979913 where: bonds (distance) C4'-P energy: -7.455 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -4.375 flat angles P-C4'-P energy: -5.103 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: -21.600 (S_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: 228 Temperature: 1.100000 Total energy: -123.985307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.985307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.385307 (E_RNA) where: Base-Base interactions energy: -65.036 where: short stacking energy: -26.256 Base-Backbone interact. energy: -1.181 local terms energy: -36.168211 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -8.288 flat angles C4'-P-C4' energy: -8.794 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -118.554837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.554837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.954837 (E_RNA) where: Base-Base interactions energy: -66.394 where: short stacking energy: -26.902 Base-Backbone interact. energy: -0.128 local terms energy: -30.432332 where: bonds (distance) C4'-P energy: -5.030 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -8.018 flat angles P-C4'-P energy: -3.770 tors. eta vs tors. theta energy: -5.521 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -119.325982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.325982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.725982 (E_RNA) where: Base-Base interactions energy: -69.750 where: short stacking energy: -28.207 Base-Backbone interact. energy: -0.052 local terms energy: -27.923642 where: bonds (distance) C4'-P energy: -3.332 bonds (distance) P-C4' energy: -6.721 flat angles C4'-P-C4' energy: -6.685 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: -6.749 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -117.648593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.648593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.038571 (E_RNA) where: Base-Base interactions energy: -63.481 where: short stacking energy: -32.575 Base-Backbone interact. energy: -0.851 local terms energy: -35.706532 where: bonds (distance) C4'-P energy: -8.730 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -4.932 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -7.387 Dist. restrs. and SS energy: -17.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -113.520597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.520597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.092833 (E_RNA) where: Base-Base interactions energy: -66.725 where: short stacking energy: -35.851 Base-Backbone interact. energy: -0.765 local terms energy: -30.603328 where: bonds (distance) C4'-P energy: -7.082 bonds (distance) P-C4' energy: -6.146 flat angles C4'-P-C4' energy: -9.054 flat angles P-C4'-P energy: -3.417 tors. eta vs tors. theta energy: -4.904 Dist. restrs. and SS energy: -15.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -117.916857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.916857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.045617 (E_RNA) where: Base-Base interactions energy: -64.917 where: short stacking energy: -30.225 Base-Backbone interact. energy: -0.000 local terms energy: -35.128836 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -4.800 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: -8.527 Dist. restrs. and SS energy: -17.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -125.398882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.798882 (E_RNA) where: Base-Base interactions energy: -71.315 where: short stacking energy: -34.189 Base-Backbone interact. energy: -0.000 local terms energy: -32.483804 where: bonds (distance) C4'-P energy: -6.160 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -6.516 flat angles P-C4'-P energy: -5.666 tors. eta vs tors. theta energy: -6.285 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -124.607303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.607303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.007303 (E_RNA) where: Base-Base interactions energy: -67.634 where: short stacking energy: -32.503 Base-Backbone interact. energy: -0.866 local terms energy: -34.507312 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -5.738 flat angles C4'-P-C4' energy: -8.002 flat angles P-C4'-P energy: -5.340 tors. eta vs tors. theta energy: -7.468 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -126.855720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.855720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.255720 (E_RNA) where: Base-Base interactions energy: -72.537 where: short stacking energy: -30.136 Base-Backbone interact. energy: -0.122 local terms energy: -32.596673 where: bonds (distance) C4'-P energy: -5.820 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -8.431 flat angles P-C4'-P energy: -4.046 tors. eta vs tors. theta energy: -5.398 Dist. restrs. and SS energy: -21.600 (S_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: 229 Temperature: 1.050000 Total energy: -120.578987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.578987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.815811 (E_RNA) where: Base-Base interactions energy: -64.254 where: short stacking energy: -33.875 Base-Backbone interact. energy: -0.124 local terms energy: -36.437696 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -6.369 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: -19.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -123.607420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.607420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.007420 (E_RNA) where: Base-Base interactions energy: -68.395 where: short stacking energy: -27.462 Base-Backbone interact. energy: -0.019 local terms energy: -33.592528 where: bonds (distance) C4'-P energy: -6.363 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -5.876 flat angles P-C4'-P energy: -4.269 tors. eta vs tors. theta energy: -8.194 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -115.872298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.872298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.272298 (E_RNA) where: Base-Base interactions energy: -63.786 where: short stacking energy: -28.791 Base-Backbone interact. energy: -0.004 local terms energy: -30.481882 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -5.046 flat angles P-C4'-P energy: -3.329 tors. eta vs tors. theta energy: -7.443 Dist. restrs. and SS energy: -21.600 (S_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: 1.200000 Total energy: -118.801315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.801315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.102060 (E_RNA) where: Base-Base interactions energy: -67.764 where: short stacking energy: -37.037 Base-Backbone interact. energy: -0.001 local terms energy: -35.336817 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -6.020 flat angles C4'-P-C4' energy: -8.282 flat angles P-C4'-P energy: -4.947 tors. eta vs tors. theta energy: -8.971 Dist. restrs. and SS energy: -15.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -115.951002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.951002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.348260 (E_RNA) where: Base-Base interactions energy: -66.573 where: short stacking energy: -35.067 Base-Backbone interact. energy: -0.003 local terms energy: -31.771952 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -3.157 flat angles C4'-P-C4' energy: -7.423 flat angles P-C4'-P energy: -2.946 tors. eta vs tors. theta energy: -9.433 Dist. restrs. and SS energy: -17.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -115.816545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.816545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.994017 (E_RNA) where: Base-Base interactions energy: -70.191 where: short stacking energy: -31.907 Base-Backbone interact. energy: -0.000 local terms energy: -29.802251 where: bonds (distance) C4'-P energy: -6.139 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -6.985 flat angles P-C4'-P energy: -2.160 tors. eta vs tors. theta energy: -5.711 Dist. restrs. and SS energy: -15.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -110.853708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.853708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.209567 (E_RNA) where: Base-Base interactions energy: -61.849 where: short stacking energy: -30.304 Base-Backbone interact. energy: -0.000 local terms energy: -31.359744 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -4.919 flat angles C4'-P-C4' energy: -6.192 flat angles P-C4'-P energy: -5.549 tors. eta vs tors. theta energy: -6.660 Dist. restrs. and SS energy: -17.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -129.516293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.516293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.916293 (E_RNA) where: Base-Base interactions energy: -72.770 where: short stacking energy: -31.469 Base-Backbone interact. energy: -0.000 local terms energy: -35.145742 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -6.745 flat angles C4'-P-C4' energy: -8.243 flat angles P-C4'-P energy: -2.964 tors. eta vs tors. theta energy: -8.620 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -123.494928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.494928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.894928 (E_RNA) where: Base-Base interactions energy: -69.393 where: short stacking energy: -32.204 Base-Backbone interact. energy: -0.001 local terms energy: -32.501661 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -7.534 flat angles C4'-P-C4' energy: -8.375 flat angles P-C4'-P energy: -1.871 tors. eta vs tors. theta energy: -6.619 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -123.929878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.929878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.329878 (E_RNA) where: Base-Base interactions energy: -66.696 where: short stacking energy: -27.160 Base-Backbone interact. energy: -0.000 local terms energy: -35.634133 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -8.550 flat angles P-C4'-P energy: -2.606 tors. eta vs tors. theta energy: -7.987 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -123.034898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.034898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.434898 (E_RNA) where: Base-Base interactions energy: -70.358 where: short stacking energy: -26.761 Base-Backbone interact. energy: -0.406 local terms energy: -30.671026 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -6.646 flat angles P-C4'-P energy: -2.899 tors. eta vs tors. theta energy: -6.332 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -126.239365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.239365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.639365 (E_RNA) where: Base-Base interactions energy: -69.672 where: short stacking energy: -26.281 Base-Backbone interact. energy: -0.000 local terms energy: -34.966747 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -7.474 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: -21.600 (S_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: 230 Temperature: 1.150000 Total energy: -121.136542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.136542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.536542 (E_RNA) where: Base-Base interactions energy: -72.507 where: short stacking energy: -31.490 Base-Backbone interact. energy: -0.004 local terms energy: -27.025433 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -5.719 flat angles C4'-P-C4' energy: -4.736 flat angles P-C4'-P energy: -5.168 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: -21.600 (S_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: 230 Temperature: 1.200000 Total energy: -117.113600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.113600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.196893 (E_RNA) where: Base-Base interactions energy: -69.011 where: short stacking energy: -25.405 Base-Backbone interact. energy: -0.050 local terms energy: -32.136339 where: bonds (distance) C4'-P energy: -4.187 bonds (distance) P-C4' energy: -7.867 flat angles C4'-P-C4' energy: -7.559 flat angles P-C4'-P energy: -4.800 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: -15.917 (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: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -116.026375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.026375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.071151 (E_RNA) where: Base-Base interactions energy: -66.512 where: short stacking energy: -30.180 Base-Backbone interact. energy: -0.002 local terms energy: -31.556748 where: bonds (distance) C4'-P energy: -6.492 bonds (distance) P-C4' energy: -6.415 flat angles C4'-P-C4' energy: -6.818 flat angles P-C4'-P energy: -5.941 tors. eta vs tors. theta energy: -5.891 Dist. restrs. and SS energy: -17.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -122.846412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.846412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.046777 (E_RNA) where: Base-Base interactions energy: -69.352 where: short stacking energy: -30.601 Base-Backbone interact. energy: -0.612 local terms energy: -33.082631 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -5.800 flat angles C4'-P-C4' energy: -5.515 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -8.616 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -108.959418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.959418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.188902 (E_RNA) where: Base-Base interactions energy: -56.102 where: short stacking energy: -25.204 Base-Backbone interact. energy: -0.001 local terms energy: -33.086363 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -7.131 flat angles C4'-P-C4' energy: -7.467 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -6.057 Dist. restrs. and SS energy: -19.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -131.649686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.649686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.049686 (E_RNA) where: Base-Base interactions energy: -74.323 where: short stacking energy: -35.203 Base-Backbone interact. energy: -0.000 local terms energy: -35.726312 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -8.494 flat angles P-C4'-P energy: -5.107 tors. eta vs tors. theta energy: -6.012 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -125.324197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.324197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.724197 (E_RNA) where: Base-Base interactions energy: -71.003 where: short stacking energy: -29.526 Base-Backbone interact. energy: -0.515 local terms energy: -32.206128 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -7.625 flat angles C4'-P-C4' energy: -7.954 flat angles P-C4'-P energy: -2.406 tors. eta vs tors. theta energy: -6.848 Dist. restrs. and SS energy: -21.600 (S_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: 231 Temperature: 1.000000 Total energy: -123.687267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.687267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.087267 (E_RNA) where: Base-Base interactions energy: -67.055 where: short stacking energy: -34.087 Base-Backbone interact. energy: -0.000 local terms energy: -35.032432 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -7.113 flat angles C4'-P-C4' energy: -6.746 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -7.068 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -119.962177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.962177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.362177 (E_RNA) where: Base-Base interactions energy: -64.996 where: short stacking energy: -28.029 Base-Backbone interact. energy: -0.000 local terms energy: -33.365980 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -8.382 flat angles C4'-P-C4' energy: -8.623 flat angles P-C4'-P energy: -3.580 tors. eta vs tors. theta energy: -5.869 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -122.998316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.998316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.398316 (E_RNA) where: Base-Base interactions energy: -68.873 where: short stacking energy: -31.627 Base-Backbone interact. energy: -0.001 local terms energy: -32.524631 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -6.489 flat angles P-C4'-P energy: -2.416 tors. eta vs tors. theta energy: -8.591 Dist. restrs. and SS energy: -21.600 (S_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: 231 Temperature: 1.150000 Total energy: -120.252491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.252491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.652491 (E_RNA) where: Base-Base interactions energy: -63.430 where: short stacking energy: -23.364 Base-Backbone interact. energy: -0.001 local terms energy: -35.222193 where: bonds (distance) C4'-P energy: -8.665 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -5.542 flat angles P-C4'-P energy: -4.246 tors. eta vs tors. theta energy: -7.471 Dist. restrs. and SS energy: -21.600 (S_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: 231 Temperature: 1.200000 Total energy: -119.654957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.654957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.054957 (E_RNA) where: Base-Base interactions energy: -65.878 where: short stacking energy: -26.273 Base-Backbone interact. energy: -1.182 local terms energy: -30.994696 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -8.635 flat angles P-C4'-P energy: -3.144 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -108.652163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.652163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.918845 (E_RNA) where: Base-Base interactions energy: -57.514 where: short stacking energy: -20.972 Base-Backbone interact. energy: -0.057 local terms energy: -31.347671 where: bonds (distance) C4'-P energy: -6.813 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -4.385 flat angles P-C4'-P energy: -4.514 tors. eta vs tors. theta energy: -6.527 Dist. restrs. and SS energy: -19.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -114.462265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.462265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.862265 (E_RNA) where: Base-Base interactions energy: -60.621 where: short stacking energy: -25.122 Base-Backbone interact. energy: -1.054 local terms energy: -31.187090 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -4.157 flat angles C4'-P-C4' energy: -4.820 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -111.264094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.264094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.664094 (E_RNA) where: Base-Base interactions energy: -61.752 where: short stacking energy: -24.442 Base-Backbone interact. energy: -0.584 local terms energy: -27.328075 where: bonds (distance) C4'-P energy: -5.639 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -5.773 flat angles P-C4'-P energy: -3.204 tors. eta vs tors. theta energy: -4.287 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -127.156972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.156972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.556972 (E_RNA) where: Base-Base interactions energy: -71.833 where: short stacking energy: -30.738 Base-Backbone interact. energy: -0.808 local terms energy: -32.916574 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.077 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: -21.600 (S_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: 232 Temperature: 0.950000 Total energy: -127.389784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.389784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.789784 (E_RNA) where: Base-Base interactions energy: -69.882 where: short stacking energy: -31.765 Base-Backbone interact. energy: -0.000 local terms energy: -35.907102 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -6.777 flat angles P-C4'-P energy: -5.437 tors. eta vs tors. theta energy: -8.352 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -123.474137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.474137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.874137 (E_RNA) where: Base-Base interactions energy: -69.873 where: short stacking energy: -36.106 Base-Backbone interact. energy: -0.000 local terms energy: -32.000923 where: bonds (distance) C4'-P energy: -7.791 bonds (distance) P-C4' energy: -6.382 flat angles C4'-P-C4' energy: -7.263 flat angles P-C4'-P energy: -3.523 tors. eta vs tors. theta energy: -7.042 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -122.314323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.314323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.714323 (E_RNA) where: Base-Base interactions energy: -70.288 where: short stacking energy: -27.641 Base-Backbone interact. energy: -0.001 local terms energy: -30.425264 where: bonds (distance) C4'-P energy: -6.852 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -5.867 flat angles P-C4'-P energy: -2.696 tors. eta vs tors. theta energy: -7.286 Dist. restrs. and SS energy: -21.600 (S_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: 232 Temperature: 1.100000 Total energy: -122.482694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.482694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.882694 (E_RNA) where: Base-Base interactions energy: -69.361 where: short stacking energy: -31.093 Base-Backbone interact. energy: -0.001 local terms energy: -31.520752 where: bonds (distance) C4'-P energy: -7.090 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -7.618 flat angles P-C4'-P energy: -1.727 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -114.097234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.097234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.497234 (E_RNA) where: Base-Base interactions energy: -61.814 where: short stacking energy: -28.062 Base-Backbone interact. energy: -0.449 local terms energy: -30.234245 where: bonds (distance) C4'-P energy: -6.867 bonds (distance) P-C4' energy: -4.817 flat angles C4'-P-C4' energy: -7.127 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: -6.344 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -122.884992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.884992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.284992 (E_RNA) where: Base-Base interactions energy: -67.840 where: short stacking energy: -30.246 Base-Backbone interact. energy: -0.000 local terms energy: -33.444226 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -6.294 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -6.194 Dist. restrs. and SS energy: -21.600 (S_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: 232 Temperature: 1.250000 Total energy: -119.106912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.106912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.506912 (E_RNA) where: Base-Base interactions energy: -66.356 where: short stacking energy: -30.663 Base-Backbone interact. energy: -0.122 local terms energy: -31.029228 where: bonds (distance) C4'-P energy: -5.912 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.638 flat angles P-C4'-P energy: -1.719 tors. eta vs tors. theta energy: -6.866 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -116.211539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.211539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.611539 (E_RNA) where: Base-Base interactions energy: -61.214 where: short stacking energy: -22.660 Base-Backbone interact. energy: -0.535 local terms energy: -32.862589 where: bonds (distance) C4'-P energy: -6.123 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -7.936 flat angles P-C4'-P energy: -3.453 tors. eta vs tors. theta energy: -7.376 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -111.604478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.604478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.004478 (E_RNA) where: Base-Base interactions energy: -65.055 where: short stacking energy: -30.642 Base-Backbone interact. energy: -0.769 local terms energy: -24.180735 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -4.640 flat angles C4'-P-C4' energy: -4.696 flat angles P-C4'-P energy: -2.691 tors. eta vs tors. theta energy: -4.123 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -125.501399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.501399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.901399 (E_RNA) where: Base-Base interactions energy: -69.073 where: short stacking energy: -29.933 Base-Backbone interact. energy: -0.550 local terms energy: -34.277682 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -6.319 flat angles P-C4'-P energy: -4.404 tors. eta vs tors. theta energy: -6.464 Dist. restrs. and SS energy: -21.600 (S_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: 233 Temperature: 0.950000 Total energy: -128.049927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.049927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.099674 (E_RNA) where: Base-Base interactions energy: -77.717 where: short stacking energy: -36.784 Base-Backbone interact. energy: -0.000 local terms energy: -32.382814 where: bonds (distance) C4'-P energy: -4.959 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -8.911 flat angles P-C4'-P energy: -4.942 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: -17.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -124.364118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.364118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.764118 (E_RNA) where: Base-Base interactions energy: -65.730 where: short stacking energy: -30.328 Base-Backbone interact. energy: -1.017 local terms energy: -36.016732 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -7.044 flat angles C4'-P-C4' energy: -7.691 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -8.330 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -121.065322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.065322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.578844 (E_RNA) where: Base-Base interactions energy: -65.519 where: short stacking energy: -32.360 Base-Backbone interact. energy: -0.000 local terms energy: -36.059158 where: bonds (distance) C4'-P energy: -7.562 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -8.380 flat angles P-C4'-P energy: -3.391 tors. eta vs tors. theta energy: -9.175 Dist. restrs. and SS energy: -19.486 (S_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: 233 Temperature: 1.100000 Total energy: -124.218869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.218869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.618869 (E_RNA) where: Base-Base interactions energy: -69.251 where: short stacking energy: -32.376 Base-Backbone interact. energy: -0.354 local terms energy: -33.013429 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -2.804 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: -8.131 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -121.077355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.077355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.477355 (E_RNA) where: Base-Base interactions energy: -65.868 where: short stacking energy: -30.576 Base-Backbone interact. energy: -0.562 local terms energy: -33.048012 where: bonds (distance) C4'-P energy: -5.390 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.934 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: -4.172 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -120.226525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.226525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.626525 (E_RNA) where: Base-Base interactions energy: -71.510 where: short stacking energy: -27.406 Base-Backbone interact. energy: 0.931 local terms energy: -28.046925 where: bonds (distance) C4'-P energy: -4.897 bonds (distance) P-C4' energy: -8.330 flat angles C4'-P-C4' energy: -7.040 flat angles P-C4'-P energy: -1.821 tors. eta vs tors. theta energy: -5.958 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -117.759951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.759951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.578825 (E_RNA) where: Base-Base interactions energy: -63.773 where: short stacking energy: -31.176 Base-Backbone interact. energy: -0.850 local terms energy: -35.955207 where: bonds (distance) C4'-P energy: -5.145 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.284 flat angles P-C4'-P energy: -4.863 tors. eta vs tors. theta energy: -9.081 Dist. restrs. and SS energy: -17.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -116.844544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.844544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.244544 (E_RNA) where: Base-Base interactions energy: -64.780 where: short stacking energy: -24.156 Base-Backbone interact. energy: -0.041 local terms energy: -30.423507 where: bonds (distance) C4'-P energy: -7.675 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -5.962 flat angles P-C4'-P energy: -2.737 tors. eta vs tors. theta energy: -4.919 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -113.672154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.672154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.888751 (E_RNA) where: Base-Base interactions energy: -62.340 where: short stacking energy: -18.641 Base-Backbone interact. energy: -0.063 local terms energy: -31.486645 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -7.537 flat angles P-C4'-P energy: -2.105 tors. eta vs tors. theta energy: -5.906 Dist. restrs. and SS energy: -19.783 (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: 234 Temperature: 0.900000 Total energy: -126.009287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.009287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.231086 (E_RNA) where: Base-Base interactions energy: -69.889 where: short stacking energy: -29.643 Base-Backbone interact. energy: -0.000 local terms energy: -36.342050 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -6.600 flat angles C4'-P-C4' energy: -8.639 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: -6.115 Dist. restrs. and SS energy: -19.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -125.670977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.670977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.070977 (E_RNA) where: Base-Base interactions energy: -70.085 where: short stacking energy: -30.367 Base-Backbone interact. energy: -0.001 local terms energy: -33.985380 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -4.941 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -8.390 Dist. restrs. and SS energy: -21.600 (S_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: 234 Temperature: 1.000000 Total energy: -126.882466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.882466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.282466 (E_RNA) where: Base-Base interactions energy: -70.058 where: short stacking energy: -29.750 Base-Backbone interact. energy: -0.000 local terms energy: -35.224732 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.336 flat angles C4'-P-C4' energy: -5.956 flat angles P-C4'-P energy: -4.680 tors. eta vs tors. theta energy: -8.301 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -121.906121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.906121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.306121 (E_RNA) where: Base-Base interactions energy: -67.620 where: short stacking energy: -35.375 Base-Backbone interact. energy: -0.684 local terms energy: -32.002039 where: bonds (distance) C4'-P energy: -6.176 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -7.553 flat angles P-C4'-P energy: -3.407 tors. eta vs tors. theta energy: -7.512 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -123.180071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.180071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.580071 (E_RNA) where: Base-Base interactions energy: -68.251 where: short stacking energy: -32.767 Base-Backbone interact. energy: -1.054 local terms energy: -32.274960 where: bonds (distance) C4'-P energy: -7.266 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.508 flat angles P-C4'-P energy: -4.395 tors. eta vs tors. theta energy: -6.702 Dist. restrs. and SS energy: -21.600 (S_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: 234 Temperature: 1.150000 Total energy: -120.722110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.722110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.122110 (E_RNA) where: Base-Base interactions energy: -65.303 where: short stacking energy: -23.576 Base-Backbone interact. energy: -0.010 local terms energy: -33.809347 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -6.330 flat angles C4'-P-C4' energy: -6.819 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: -7.393 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -118.958105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.958105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.358105 (E_RNA) where: Base-Base interactions energy: -67.514 where: short stacking energy: -31.178 Base-Backbone interact. energy: -0.014 local terms energy: -29.830298 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -7.702 flat angles C4'-P-C4' energy: -4.832 flat angles P-C4'-P energy: -4.068 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: -21.600 (S_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: 234 Temperature: 1.250000 Total energy: -120.053021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.053021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.453021 (E_RNA) where: Base-Base interactions energy: -68.290 where: short stacking energy: -33.708 Base-Backbone interact. energy: -0.000 local terms energy: -30.162624 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -5.730 flat angles C4'-P-C4' energy: -6.383 flat angles P-C4'-P energy: -4.028 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -115.998928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.998928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.398928 (E_RNA) where: Base-Base interactions energy: -63.987 where: short stacking energy: -31.026 Base-Backbone interact. energy: -0.001 local terms energy: -30.411670 where: bonds (distance) C4'-P energy: -5.999 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -6.422 flat angles P-C4'-P energy: -4.158 tors. eta vs tors. theta energy: -5.647 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -101.717025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.717025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.117025 (E_RNA) where: Base-Base interactions energy: -54.607 where: short stacking energy: -19.631 Base-Backbone interact. energy: -0.016 local terms energy: -25.494021 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -6.330 flat angles C4'-P-C4' energy: -5.175 flat angles P-C4'-P energy: -1.627 tors. eta vs tors. theta energy: -4.972 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -129.292086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.292086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.692086 (E_RNA) where: Base-Base interactions energy: -66.978 where: short stacking energy: -32.189 Base-Backbone interact. energy: -1.181 local terms energy: -39.533447 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -8.795 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -6.994 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -124.735040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.735040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.060058 (E_RNA) where: Base-Base interactions energy: -70.397 where: short stacking energy: -37.119 Base-Backbone interact. energy: -0.000 local terms energy: -36.662881 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -6.288 flat angles P-C4'-P energy: -4.680 tors. eta vs tors. theta energy: -9.165 Dist. restrs. and SS energy: -17.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -127.243143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.243143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.643143 (E_RNA) where: Base-Base interactions energy: -75.277 where: short stacking energy: -29.605 Base-Backbone interact. energy: -0.001 local terms energy: -30.365326 where: bonds (distance) C4'-P energy: -4.578 bonds (distance) P-C4' energy: -7.544 flat angles C4'-P-C4' energy: -7.347 flat angles P-C4'-P energy: -5.154 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -124.394696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.394696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.794696 (E_RNA) where: Base-Base interactions energy: -67.233 where: short stacking energy: -28.442 Base-Backbone interact. energy: -0.009 local terms energy: -35.553162 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -8.002 flat angles P-C4'-P energy: -2.303 tors. eta vs tors. theta energy: -8.177 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -120.205845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.205845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.411298 (E_RNA) where: Base-Base interactions energy: -69.005 where: short stacking energy: -33.029 Base-Backbone interact. energy: -0.179 local terms energy: -31.227584 where: bonds (distance) C4'-P energy: -7.488 bonds (distance) P-C4' energy: -7.174 flat angles C4'-P-C4' energy: -5.587 flat angles P-C4'-P energy: -2.441 tors. eta vs tors. theta energy: -8.537 Dist. restrs. and SS energy: -19.795 (S_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: 235 Temperature: 1.150000 Total energy: -117.170586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.170586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.630356 (E_RNA) where: Base-Base interactions energy: -75.265 where: short stacking energy: -27.947 Base-Backbone interact. energy: -0.592 local terms energy: -25.772724 where: bonds (distance) C4'-P energy: -6.119 bonds (distance) P-C4' energy: -7.040 flat angles C4'-P-C4' energy: -5.055 flat angles P-C4'-P energy: -3.842 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: -15.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -123.921826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.921826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.321826 (E_RNA) where: Base-Base interactions energy: -64.679 where: short stacking energy: -25.246 Base-Backbone interact. energy: -0.001 local terms energy: -37.641044 where: bonds (distance) C4'-P energy: -6.372 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -9.274 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: -21.600 (S_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: 1.250000 Total energy: -116.839245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.839245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.091757 (E_RNA) where: Base-Base interactions energy: -71.169 where: short stacking energy: -31.274 Base-Backbone interact. energy: 1.422 local terms energy: -27.345237 where: bonds (distance) C4'-P energy: -5.241 bonds (distance) P-C4' energy: -5.481 flat angles C4'-P-C4' energy: -5.691 flat angles P-C4'-P energy: -3.902 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: -19.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -121.045819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.045819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.366199 (E_RNA) where: Base-Base interactions energy: -68.721 where: short stacking energy: -34.281 Base-Backbone interact. energy: -0.279 local terms energy: -34.365780 where: bonds (distance) C4'-P energy: -6.930 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -6.776 flat angles P-C4'-P energy: -4.730 tors. eta vs tors. theta energy: -7.916 Dist. restrs. and SS energy: -17.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -107.703725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.703725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.087181 (E_RNA) where: Base-Base interactions energy: -58.666 where: short stacking energy: -20.479 Base-Backbone interact. energy: -0.000 local terms energy: -31.420771 where: bonds (distance) C4'-P energy: -6.229 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -8.324 flat angles P-C4'-P energy: -3.219 tors. eta vs tors. theta energy: -5.502 Dist. restrs. and SS energy: -17.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -128.336370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.336370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.736370 (E_RNA) where: Base-Base interactions energy: -72.197 where: short stacking energy: -29.494 Base-Backbone interact. energy: -0.007 local terms energy: -34.532370 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -6.305 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -126.295383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.295383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.695383 (E_RNA) where: Base-Base interactions energy: -69.643 where: short stacking energy: -32.014 Base-Backbone interact. energy: -0.000 local terms energy: -35.051820 where: bonds (distance) C4'-P energy: -4.988 bonds (distance) P-C4' energy: -7.681 flat angles C4'-P-C4' energy: -8.334 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -126.349213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.349213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.749213 (E_RNA) where: Base-Base interactions energy: -73.569 where: short stacking energy: -31.343 Base-Backbone interact. energy: -0.002 local terms energy: -31.178070 where: bonds (distance) C4'-P energy: -5.588 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -8.200 flat angles P-C4'-P energy: -3.083 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: -21.600 (S_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: 236 Temperature: 1.050000 Total energy: -124.466702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.466702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.866702 (E_RNA) where: Base-Base interactions energy: -68.931 where: short stacking energy: -30.190 Base-Backbone interact. energy: -0.211 local terms energy: -33.724157 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -6.885 flat angles P-C4'-P energy: -2.981 tors. eta vs tors. theta energy: -6.876 Dist. restrs. and SS energy: -21.600 (S_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: 236 Temperature: 1.100000 Total energy: -118.334001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.334001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.965267 (E_RNA) where: Base-Base interactions energy: -72.250 where: short stacking energy: -22.944 Base-Backbone interact. energy: -0.075 local terms energy: -28.639963 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -6.153 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: -17.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -119.337519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.337519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.737519 (E_RNA) where: Base-Base interactions energy: -70.582 where: short stacking energy: -31.960 Base-Backbone interact. energy: -0.001 local terms energy: -27.155017 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -4.858 flat angles C4'-P-C4' energy: -7.515 flat angles P-C4'-P energy: -1.589 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: -21.600 (S_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: 1.200000 Total energy: -111.188841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.188841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.403001 (E_RNA) where: Base-Base interactions energy: -62.242 where: short stacking energy: -27.559 Base-Backbone interact. energy: -0.004 local terms energy: -29.157717 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -7.808 flat angles P-C4'-P energy: -2.964 tors. eta vs tors. theta energy: -4.429 Dist. restrs. and SS energy: -19.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -115.811913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.811913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.026413 (E_RNA) where: Base-Base interactions energy: -62.817 where: short stacking energy: -23.546 Base-Backbone interact. energy: -0.066 local terms energy: -33.143918 where: bonds (distance) C4'-P energy: -7.721 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -5.931 flat angles P-C4'-P energy: -3.263 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: -19.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -104.899000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.899000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.658965 (E_RNA) where: Base-Base interactions energy: -53.628 where: short stacking energy: -25.166 Base-Backbone interact. energy: -0.000 local terms energy: -32.030274 where: bonds (distance) C4'-P energy: -5.319 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -6.541 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: -6.070 Dist. restrs. and SS energy: -19.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -113.400634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.400634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.800634 (E_RNA) where: Base-Base interactions energy: -69.925 where: short stacking energy: -29.994 Base-Backbone interact. energy: -0.006 local terms energy: -21.870093 where: bonds (distance) C4'-P energy: -6.768 bonds (distance) P-C4' energy: 0.130 flat angles C4'-P-C4' energy: -6.453 flat angles P-C4'-P energy: -2.395 tors. eta vs tors. theta energy: -6.383 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -126.651724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.651724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.051724 (E_RNA) where: Base-Base interactions energy: -68.599 where: short stacking energy: -27.787 Base-Backbone interact. energy: -0.004 local terms energy: -36.447904 where: bonds (distance) C4'-P energy: -8.851 bonds (distance) P-C4' energy: -8.336 flat angles C4'-P-C4' energy: -6.210 flat angles P-C4'-P energy: -4.812 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -127.135420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.135420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.368259 (E_RNA) where: Base-Base interactions energy: -71.271 where: short stacking energy: -35.305 Base-Backbone interact. energy: -0.000 local terms energy: -36.097159 where: bonds (distance) C4'-P energy: -7.679 bonds (distance) P-C4' energy: -8.302 flat angles C4'-P-C4' energy: -8.995 flat angles P-C4'-P energy: -4.355 tors. eta vs tors. theta energy: -6.766 Dist. restrs. and SS energy: -19.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -123.994496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.994496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.394496 (E_RNA) where: Base-Base interactions energy: -66.525 where: short stacking energy: -32.287 Base-Backbone interact. energy: -0.872 local terms energy: -34.997766 where: bonds (distance) C4'-P energy: -8.665 bonds (distance) P-C4' energy: -6.628 flat angles C4'-P-C4' energy: -6.483 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: -21.600 (S_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: 237 Temperature: 1.050000 Total energy: -124.930110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.930110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.330110 (E_RNA) where: Base-Base interactions energy: -75.986 where: short stacking energy: -18.002 Base-Backbone interact. energy: -0.560 local terms energy: -26.784237 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -6.222 flat angles P-C4'-P energy: -1.275 tors. eta vs tors. theta energy: -4.003 Dist. restrs. and SS energy: -21.600 (S_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: 237 Temperature: 1.100000 Total energy: -125.462265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.462265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.862265 (E_RNA) where: Base-Base interactions energy: -70.090 where: short stacking energy: -26.746 Base-Backbone interact. energy: -0.000 local terms energy: -33.771995 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -8.547 flat angles C4'-P-C4' energy: -8.670 flat angles P-C4'-P energy: -1.624 tors. eta vs tors. theta energy: -6.018 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -119.064391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.064391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.464391 (E_RNA) where: Base-Base interactions energy: -69.202 where: short stacking energy: -30.476 Base-Backbone interact. energy: -0.508 local terms energy: -27.754456 where: bonds (distance) C4'-P energy: -5.767 bonds (distance) P-C4' energy: -5.272 flat angles C4'-P-C4' energy: -6.922 flat angles P-C4'-P energy: -4.148 tors. eta vs tors. theta energy: -5.646 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -113.622452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.622452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.022452 (E_RNA) where: Base-Base interactions energy: -60.162 where: short stacking energy: -24.873 Base-Backbone interact. energy: -0.056 local terms energy: -31.804628 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -8.280 flat angles C4'-P-C4' energy: -7.737 flat angles P-C4'-P energy: -4.296 tors. eta vs tors. theta energy: -3.733 Dist. restrs. and SS energy: -21.600 (S_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: 237 Temperature: 1.250000 Total energy: -109.114700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.114700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.437815 (E_RNA) where: Base-Base interactions energy: -65.337 where: short stacking energy: -26.611 Base-Backbone interact. energy: -0.010 local terms energy: -28.090638 where: bonds (distance) C4'-P energy: -4.060 bonds (distance) P-C4' energy: -6.355 flat angles C4'-P-C4' energy: -8.813 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: -4.101 Dist. restrs. and SS energy: -15.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -121.695747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.695747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.711221 (E_RNA) where: Base-Base interactions energy: -69.949 where: short stacking energy: -29.385 Base-Backbone interact. energy: -0.354 local terms energy: -33.408660 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -7.258 flat angles P-C4'-P energy: -4.040 tors. eta vs tors. theta energy: -7.720 Dist. restrs. and SS energy: -17.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -109.865433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.865433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.265433 (E_RNA) where: Base-Base interactions energy: -57.881 where: short stacking energy: -27.318 Base-Backbone interact. energy: -0.001 local terms energy: -30.383694 where: bonds (distance) C4'-P energy: -5.804 bonds (distance) P-C4' energy: -6.159 flat angles C4'-P-C4' energy: -7.627 flat angles P-C4'-P energy: -3.439 tors. eta vs tors. theta energy: -7.355 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -124.702582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.702582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.102582 (E_RNA) where: Base-Base interactions energy: -70.559 where: short stacking energy: -33.865 Base-Backbone interact. energy: -0.000 local terms energy: -32.543352 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -7.410 flat angles P-C4'-P energy: -3.847 tors. eta vs tors. theta energy: -3.980 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -129.877864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.877864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.277864 (E_RNA) where: Base-Base interactions energy: -72.730 where: short stacking energy: -35.506 Base-Backbone interact. energy: -0.633 local terms energy: -34.914500 where: bonds (distance) C4'-P energy: -7.314 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.501 flat angles P-C4'-P energy: -4.640 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -123.684457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.684457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.084457 (E_RNA) where: Base-Base interactions energy: -69.380 where: short stacking energy: -24.960 Base-Backbone interact. energy: -0.727 local terms energy: -31.977605 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -5.432 flat angles P-C4'-P energy: -3.955 tors. eta vs tors. theta energy: -5.498 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -124.463210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.463210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.863210 (E_RNA) where: Base-Base interactions energy: -67.210 where: short stacking energy: -33.214 Base-Backbone interact. energy: -0.538 local terms energy: -35.114676 where: bonds (distance) C4'-P energy: -4.548 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -8.937 flat angles P-C4'-P energy: -5.800 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -121.760906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.760906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.004308 (E_RNA) where: Base-Base interactions energy: -71.741 where: short stacking energy: -30.234 Base-Backbone interact. energy: -0.000 local terms energy: -30.263299 where: bonds (distance) C4'-P energy: -6.164 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -6.011 flat angles P-C4'-P energy: -3.330 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: -19.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -122.062761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.062761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.462761 (E_RNA) where: Base-Base interactions energy: -71.453 where: short stacking energy: -28.154 Base-Backbone interact. energy: -0.000 local terms energy: -29.009662 where: bonds (distance) C4'-P energy: -5.957 bonds (distance) P-C4' energy: -5.048 flat angles C4'-P-C4' energy: -7.055 flat angles P-C4'-P energy: -3.588 tors. eta vs tors. theta energy: -7.361 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -120.611220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.611220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.011220 (E_RNA) where: Base-Base interactions energy: -68.687 where: short stacking energy: -25.104 Base-Backbone interact. energy: -0.204 local terms energy: -30.119365 where: bonds (distance) C4'-P energy: -5.572 bonds (distance) P-C4' energy: -8.014 flat angles C4'-P-C4' energy: -7.035 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -3.535 Dist. restrs. and SS energy: -21.600 (S_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: 238 Temperature: 1.250000 Total energy: -115.852799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.852799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.252799 (E_RNA) where: Base-Base interactions energy: -70.458 where: short stacking energy: -19.095 Base-Backbone interact. energy: -0.044 local terms energy: -23.751317 where: bonds (distance) C4'-P energy: -4.578 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -4.242 flat angles P-C4'-P energy: -4.001 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -113.355166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.355166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.560141 (E_RNA) where: Base-Base interactions energy: -67.780 where: short stacking energy: -26.308 Base-Backbone interact. energy: -0.001 local terms energy: -27.778503 where: bonds (distance) C4'-P energy: -5.112 bonds (distance) P-C4' energy: -6.000 flat angles C4'-P-C4' energy: -8.403 flat angles P-C4'-P energy: -2.774 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: -17.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -113.506858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.506858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.906858 (E_RNA) where: Base-Base interactions energy: -65.428 where: short stacking energy: -27.439 Base-Backbone interact. energy: -0.004 local terms energy: -26.474207 where: bonds (distance) C4'-P energy: -3.448 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -6.592 flat angles P-C4'-P energy: -2.252 tors. eta vs tors. theta energy: -6.246 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -130.659429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.659429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.059429 (E_RNA) where: Base-Base interactions energy: -70.302 where: short stacking energy: -29.650 Base-Backbone interact. energy: -0.002 local terms energy: -38.755361 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -8.079 flat angles C4'-P-C4' energy: -7.531 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -8.009 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -126.643279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.643279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.043279 (E_RNA) where: Base-Base interactions energy: -66.391 where: short stacking energy: -29.071 Base-Backbone interact. energy: -0.400 local terms energy: -38.252107 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -6.937 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -8.525 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -124.225055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.225055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.625055 (E_RNA) where: Base-Base interactions energy: -69.949 where: short stacking energy: -26.815 Base-Backbone interact. energy: -0.551 local terms energy: -32.125184 where: bonds (distance) C4'-P energy: -5.377 bonds (distance) P-C4' energy: -5.880 flat angles C4'-P-C4' energy: -8.142 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -6.701 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -125.344994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.344994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.576067 (E_RNA) where: Base-Base interactions energy: -74.088 where: short stacking energy: -29.696 Base-Backbone interact. energy: -0.001 local terms energy: -31.487663 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -6.708 flat angles P-C4'-P energy: -3.924 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: -19.769 (S_DIST_RNA) chem. 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: 1.100000 Total energy: -121.238960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.238960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.638960 (E_RNA) where: Base-Base interactions energy: -68.965 where: short stacking energy: -28.376 Base-Backbone interact. energy: -0.002 local terms energy: -30.671725 where: bonds (distance) C4'-P energy: -2.677 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -7.978 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -4.906 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -119.447932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.447932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.847932 (E_RNA) where: Base-Base interactions energy: -67.871 where: short stacking energy: -29.827 Base-Backbone interact. energy: -0.873 local terms energy: -29.104228 where: bonds (distance) C4'-P energy: -5.362 bonds (distance) P-C4' energy: -4.381 flat angles C4'-P-C4' energy: -7.738 flat angles P-C4'-P energy: -4.819 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -115.150257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.150257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.550257 (E_RNA) where: Base-Base interactions energy: -60.930 where: short stacking energy: -26.904 Base-Backbone interact. energy: -0.872 local terms energy: -31.747848 where: bonds (distance) C4'-P energy: -4.313 bonds (distance) P-C4' energy: -5.935 flat angles C4'-P-C4' energy: -8.837 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -5.945 Dist. restrs. and SS energy: -21.600 (S_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: 239 Temperature: 1.250000 Total energy: -117.269337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.269337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.669337 (E_RNA) where: Base-Base interactions energy: -67.832 where: short stacking energy: -30.231 Base-Backbone interact. energy: -0.054 local terms energy: -27.783559 where: bonds (distance) C4'-P energy: -6.570 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -6.636 flat angles P-C4'-P energy: -1.705 tors. eta vs tors. theta energy: -4.068 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -112.789991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.789991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.189991 (E_RNA) where: Base-Base interactions energy: -64.006 where: short stacking energy: -24.423 Base-Backbone interact. energy: -0.000 local terms energy: -27.183937 where: bonds (distance) C4'-P energy: -5.535 bonds (distance) P-C4' energy: -6.125 flat angles C4'-P-C4' energy: -5.622 flat angles P-C4'-P energy: -2.738 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -111.912363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.912363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.312363 (E_RNA) where: Base-Base interactions energy: -63.812 where: short stacking energy: -25.288 Base-Backbone interact. energy: -0.025 local terms energy: -26.474742 where: bonds (distance) C4'-P energy: -5.357 bonds (distance) P-C4' energy: -5.470 flat angles C4'-P-C4' energy: -8.107 flat angles P-C4'-P energy: -4.188 tors. eta vs tors. theta energy: -3.352 Dist. restrs. and SS energy: -21.600 (S_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: -130.887517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.887517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.287517 (E_RNA) where: Base-Base interactions energy: -75.821 where: short stacking energy: -29.050 Base-Backbone interact. energy: -0.000 local terms energy: -33.466205 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -5.904 flat angles C4'-P-C4' energy: -7.988 flat angles P-C4'-P energy: -6.106 tors. eta vs tors. theta energy: -6.663 Dist. restrs. and SS energy: -21.600 (S_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: 240 Temperature: 0.950000 Total energy: -128.934407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.934407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.334407 (E_RNA) where: Base-Base interactions energy: -70.266 where: short stacking energy: -33.509 Base-Backbone interact. energy: -0.867 local terms energy: -36.201510 where: bonds (distance) C4'-P energy: -6.743 bonds (distance) P-C4' energy: -7.202 flat angles C4'-P-C4' energy: -8.136 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -8.388 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -125.042978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.042978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.442978 (E_RNA) where: Base-Base interactions energy: -68.036 where: short stacking energy: -27.356 Base-Backbone interact. energy: -0.379 local terms energy: -35.027974 where: bonds (distance) C4'-P energy: -5.857 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -8.598 flat angles P-C4'-P energy: -4.509 tors. eta vs tors. theta energy: -7.184 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -116.774364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.774364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.174364 (E_RNA) where: Base-Base interactions energy: -59.451 where: short stacking energy: -28.504 Base-Backbone interact. energy: -0.001 local terms energy: -35.722756 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -8.909 flat angles P-C4'-P energy: -4.650 tors. eta vs tors. theta energy: -6.911 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -122.769165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.769165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.169165 (E_RNA) where: Base-Base interactions energy: -64.817 where: short stacking energy: -30.159 Base-Backbone interact. energy: -1.182 local terms energy: -35.170971 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -7.154 flat angles P-C4'-P energy: -4.124 tors. eta vs tors. theta energy: -6.974 Dist. restrs. and SS energy: -21.600 (S_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: 240 Temperature: 1.150000 Total energy: -119.001341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.001341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.401341 (E_RNA) where: Base-Base interactions energy: -63.389 where: short stacking energy: -27.369 Base-Backbone interact. energy: -0.644 local terms energy: -33.367943 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -6.355 flat angles C4'-P-C4' energy: -7.562 flat angles P-C4'-P energy: -4.899 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: -21.600 (S_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: 240 Temperature: 1.200000 Total energy: -117.834486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.834486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.234486 (E_RNA) where: Base-Base interactions energy: -63.527 where: short stacking energy: -28.298 Base-Backbone interact. energy: -0.909 local terms energy: -31.798859 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -5.696 flat angles P-C4'-P energy: -4.252 tors. eta vs tors. theta energy: -5.167 Dist. restrs. and SS energy: -21.600 (S_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: 240 Temperature: 1.250000 Total energy: -116.476203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.476203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.876203 (E_RNA) where: Base-Base interactions energy: -66.109 where: short stacking energy: -26.847 Base-Backbone interact. energy: -0.003 local terms energy: -28.764832 where: bonds (distance) C4'-P energy: -6.230 bonds (distance) P-C4' energy: -5.407 flat angles C4'-P-C4' energy: -6.366 flat angles P-C4'-P energy: -3.637 tors. eta vs tors. theta energy: -7.125 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -111.157599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.157599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.392833 (E_RNA) where: Base-Base interactions energy: -62.608 where: short stacking energy: -26.923 Base-Backbone interact. energy: -0.090 local terms energy: -28.694771 where: bonds (distance) C4'-P energy: -5.891 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -6.404 flat angles P-C4'-P energy: -1.700 tors. eta vs tors. theta energy: -6.683 Dist. restrs. and SS energy: -19.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -107.446787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.446787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.846787 (E_RNA) where: Base-Base interactions energy: -59.366 where: short stacking energy: -25.199 Base-Backbone interact. energy: -0.590 local terms energy: -25.890795 where: bonds (distance) C4'-P energy: -6.657 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -5.097 flat angles P-C4'-P energy: -3.603 tors. eta vs tors. theta energy: -3.408 Dist. restrs. and SS energy: -21.600 (S_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: -127.493777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.493777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.893777 (E_RNA) where: Base-Base interactions energy: -69.615 where: short stacking energy: -31.128 Base-Backbone interact. energy: -0.685 local terms energy: -35.593602 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -7.674 flat angles C4'-P-C4' energy: -6.995 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -7.531 Dist. restrs. and SS energy: -21.600 (S_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: 241 Temperature: 0.950000 Total energy: -126.125137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.125137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.525137 (E_RNA) where: Base-Base interactions energy: -71.020 where: short stacking energy: -29.121 Base-Backbone interact. energy: -0.364 local terms energy: -33.141346 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -5.287 flat angles C4'-P-C4' energy: -8.268 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -5.909 Dist. restrs. and SS energy: -21.600 (S_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: 241 Temperature: 1.000000 Total energy: -121.656316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.656316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.056316 (E_RNA) where: Base-Base interactions energy: -69.098 where: short stacking energy: -31.309 Base-Backbone interact. energy: 0.270 local terms energy: -31.228584 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -7.196 flat angles C4'-P-C4' energy: -7.321 flat angles P-C4'-P energy: -3.605 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -121.711017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.711017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.111017 (E_RNA) where: Base-Base interactions energy: -67.901 where: short stacking energy: -29.657 Base-Backbone interact. energy: -0.003 local terms energy: -32.206874 where: bonds (distance) C4'-P energy: -6.963 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -7.279 flat angles P-C4'-P energy: -3.488 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -124.369830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.369830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.769830 (E_RNA) where: Base-Base interactions energy: -66.236 where: short stacking energy: -31.556 Base-Backbone interact. energy: -1.774 local terms energy: -34.760038 where: bonds (distance) C4'-P energy: -8.474 bonds (distance) P-C4' energy: -5.598 flat angles C4'-P-C4' energy: -8.137 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -120.278248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.278248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.745017 (E_RNA) where: Base-Base interactions energy: -71.992 where: short stacking energy: -36.073 Base-Backbone interact. energy: -0.551 local terms energy: -30.201911 where: bonds (distance) C4'-P energy: -6.545 bonds (distance) P-C4' energy: -4.665 flat angles C4'-P-C4' energy: -8.726 flat angles P-C4'-P energy: -3.070 tors. eta vs tors. theta energy: -7.196 Dist. restrs. and SS energy: -17.533 (S_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: 241 Temperature: 1.200000 Total energy: -114.931037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.931037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.158577 (E_RNA) where: Base-Base interactions energy: -69.028 where: short stacking energy: -30.840 Base-Backbone interact. energy: -0.004 local terms energy: -26.126238 where: bonds (distance) C4'-P energy: -3.907 bonds (distance) P-C4' energy: -4.656 flat angles C4'-P-C4' energy: -8.532 flat angles P-C4'-P energy: -1.793 tors. eta vs tors. theta energy: -7.238 Dist. restrs. and SS energy: -19.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -117.245877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.245877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.645877 (E_RNA) where: Base-Base interactions energy: -66.093 where: short stacking energy: -26.798 Base-Backbone interact. energy: -0.005 local terms energy: -29.547943 where: bonds (distance) C4'-P energy: -6.620 bonds (distance) P-C4' energy: -7.942 flat angles C4'-P-C4' energy: -6.913 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -120.290823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.290823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.690823 (E_RNA) where: Base-Base interactions energy: -63.032 where: short stacking energy: -26.494 Base-Backbone interact. energy: -0.399 local terms energy: -35.259572 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -7.065 flat angles C4'-P-C4' energy: -7.160 flat angles P-C4'-P energy: -5.788 tors. eta vs tors. theta energy: -8.014 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -116.608134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.608134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.816412 (E_RNA) where: Base-Base interactions energy: -64.279 where: short stacking energy: -29.625 Base-Backbone interact. energy: -0.873 local terms energy: -31.665067 where: bonds (distance) C4'-P energy: -5.021 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.799 flat angles P-C4'-P energy: -2.143 tors. eta vs tors. theta energy: -8.044 Dist. restrs. and SS energy: -19.792 (S_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: 242 Temperature: 0.900000 Total energy: -127.889386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.889386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.289386 (E_RNA) where: Base-Base interactions energy: -71.650 where: short stacking energy: -30.389 Base-Backbone interact. energy: -0.001 local terms energy: -34.639058 where: bonds (distance) C4'-P energy: -6.591 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -6.534 flat angles P-C4'-P energy: -5.715 tors. eta vs tors. theta energy: -7.628 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -130.414249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.414249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.814249 (E_RNA) where: Base-Base interactions energy: -74.118 where: short stacking energy: -31.329 Base-Backbone interact. energy: -0.002 local terms energy: -34.694711 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -8.354 flat angles C4'-P-C4' energy: -6.868 flat angles P-C4'-P energy: -2.861 tors. eta vs tors. theta energy: -9.024 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -127.249973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.249973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.649973 (E_RNA) where: Base-Base interactions energy: -72.710 where: short stacking energy: -31.555 Base-Backbone interact. energy: -0.000 local terms energy: -32.939586 where: bonds (distance) C4'-P energy: -6.983 bonds (distance) P-C4' energy: -7.244 flat angles C4'-P-C4' energy: -7.658 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: -5.367 Dist. restrs. and SS energy: -21.600 (S_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: 242 Temperature: 1.050000 Total energy: -122.765017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.765017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.165017 (E_RNA) where: Base-Base interactions energy: -71.925 where: short stacking energy: -28.912 Base-Backbone interact. energy: -0.005 local terms energy: -29.235119 where: bonds (distance) C4'-P energy: -6.826 bonds (distance) P-C4' energy: -5.511 flat angles C4'-P-C4' energy: -5.585 flat angles P-C4'-P energy: -3.881 tors. eta vs tors. theta energy: -7.433 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -122.731057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.731057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.131057 (E_RNA) where: Base-Base interactions energy: -69.568 where: short stacking energy: -33.592 Base-Backbone interact. energy: -0.000 local terms energy: -31.562466 where: bonds (distance) C4'-P energy: -7.323 bonds (distance) P-C4' energy: -6.168 flat angles C4'-P-C4' energy: -3.717 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -8.694 Dist. restrs. and SS energy: -21.600 (S_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: 242 Temperature: 1.150000 Total energy: -116.693208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.693208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.313142 (E_RNA) where: Base-Base interactions energy: -63.567 where: short stacking energy: -34.741 Base-Backbone interact. energy: -0.000 local terms energy: -33.745672 where: bonds (distance) C4'-P energy: -6.761 bonds (distance) P-C4' energy: -7.886 flat angles C4'-P-C4' energy: -7.426 flat angles P-C4'-P energy: -3.062 tors. eta vs tors. theta energy: -8.611 Dist. restrs. and SS energy: -19.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -116.022284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.022284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.276120 (E_RNA) where: Base-Base interactions energy: -64.630 where: short stacking energy: -27.608 Base-Backbone interact. energy: 1.013 local terms energy: -32.659822 where: bonds (distance) C4'-P energy: -7.679 bonds (distance) P-C4' energy: -6.438 flat angles C4'-P-C4' energy: -7.556 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: -19.746 (S_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: 242 Temperature: 1.250000 Total energy: -114.186129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.186129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.586129 (E_RNA) where: Base-Base interactions energy: -69.864 where: short stacking energy: -21.238 Base-Backbone interact. energy: -0.231 local terms energy: -22.491240 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -4.893 flat angles C4'-P-C4' energy: -6.249 flat angles P-C4'-P energy: 0.186 tors. eta vs tors. theta energy: -4.225 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -113.055940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.055940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.764323 (E_RNA) where: Base-Base interactions energy: -73.363 where: short stacking energy: -24.171 Base-Backbone interact. energy: -0.131 local terms energy: -26.270710 where: bonds (distance) C4'-P energy: -8.958 bonds (distance) P-C4' energy: -4.698 flat angles C4'-P-C4' energy: -7.262 flat angles P-C4'-P energy: -2.043 tors. eta vs tors. theta energy: -3.310 Dist. restrs. and SS energy: -13.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -111.459717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.459717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.243511 (E_RNA) where: Base-Base interactions energy: -64.396 where: short stacking energy: -26.297 Base-Backbone interact. energy: -0.001 local terms energy: -27.846962 where: bonds (distance) C4'-P energy: -3.999 bonds (distance) P-C4' energy: -6.692 flat angles C4'-P-C4' energy: -7.722 flat angles P-C4'-P energy: -3.225 tors. eta vs tors. theta energy: -6.210 Dist. restrs. and SS energy: -19.216 (S_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: 243 Temperature: 0.900000 Total energy: -129.579123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.579123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.979123 (E_RNA) where: Base-Base interactions energy: -68.265 where: short stacking energy: -30.399 Base-Backbone interact. energy: -1.054 local terms energy: -38.660668 where: bonds (distance) C4'-P energy: -6.793 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -8.622 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -8.868 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -128.545014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.545014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.945014 (E_RNA) where: Base-Base interactions energy: -67.438 where: short stacking energy: -29.473 Base-Backbone interact. energy: -0.722 local terms energy: -38.785201 where: bonds (distance) C4'-P energy: -6.786 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -8.191 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -122.950841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.950841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.201622 (E_RNA) where: Base-Base interactions energy: -69.053 where: short stacking energy: -28.376 Base-Backbone interact. energy: -0.001 local terms energy: -34.147287 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -6.821 flat angles C4'-P-C4' energy: -7.314 flat angles P-C4'-P energy: -4.395 tors. eta vs tors. theta energy: -6.813 Dist. restrs. and SS energy: -19.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -123.338681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.338681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.738681 (E_RNA) where: Base-Base interactions energy: -67.337 where: short stacking energy: -31.156 Base-Backbone interact. energy: -0.633 local terms energy: -33.768466 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -6.606 flat angles C4'-P-C4' energy: -6.888 flat angles P-C4'-P energy: -5.590 tors. eta vs tors. theta energy: -7.283 Dist. restrs. and SS energy: -21.600 (S_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: 243 Temperature: 1.100000 Total energy: -122.576415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.576415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.976415 (E_RNA) where: Base-Base interactions energy: -70.618 where: short stacking energy: -33.677 Base-Backbone interact. energy: -0.001 local terms energy: -30.357777 where: bonds (distance) C4'-P energy: -4.594 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -7.259 flat angles P-C4'-P energy: -3.726 tors. eta vs tors. theta energy: -7.681 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -121.046942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.046942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.446942 (E_RNA) where: Base-Base interactions energy: -67.675 where: short stacking energy: -30.904 Base-Backbone interact. energy: -0.000 local terms energy: -31.771976 where: bonds (distance) C4'-P energy: -7.038 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -6.862 flat angles P-C4'-P energy: -4.254 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: -21.600 (S_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: 243 Temperature: 1.200000 Total energy: -116.883847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.883847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.010189 (E_RNA) where: Base-Base interactions energy: -67.793 where: short stacking energy: -35.698 Base-Backbone interact. energy: -0.000 local terms energy: -33.216947 where: bonds (distance) C4'-P energy: -3.122 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -7.920 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -8.877 Dist. restrs. and SS energy: -15.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -112.376110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.376110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.776110 (E_RNA) where: Base-Base interactions energy: -66.909 where: short stacking energy: -27.820 Base-Backbone interact. energy: -0.043 local terms energy: -23.823702 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -2.477 flat angles C4'-P-C4' energy: -3.972 flat angles P-C4'-P energy: -4.294 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -105.862023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.862023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.082964 (E_RNA) where: Base-Base interactions energy: -57.722 where: short stacking energy: -23.415 Base-Backbone interact. energy: 0.152 local terms energy: -28.513442 where: bonds (distance) C4'-P energy: -7.082 bonds (distance) P-C4' energy: -7.538 flat angles C4'-P-C4' energy: -6.718 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: -19.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -111.631181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.631181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.031181 (E_RNA) where: Base-Base interactions energy: -59.024 where: short stacking energy: -21.125 Base-Backbone interact. energy: -0.003 local terms energy: -31.004154 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -3.796 flat angles C4'-P-C4' energy: -6.191 flat angles P-C4'-P energy: -4.517 tors. eta vs tors. theta energy: -7.973 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -129.177263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.177263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.577263 (E_RNA) where: Base-Base interactions energy: -69.995 where: short stacking energy: -28.523 Base-Backbone interact. energy: -0.872 local terms energy: -36.710015 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.012 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -6.160 Dist. restrs. and SS energy: -21.600 (S_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: 244 Temperature: 0.950000 Total energy: -125.505469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.505469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.905469 (E_RNA) where: Base-Base interactions energy: -72.881 where: short stacking energy: -28.396 Base-Backbone interact. energy: -0.002 local terms energy: -31.022614 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -8.345 flat angles C4'-P-C4' energy: -6.046 flat angles P-C4'-P energy: -3.265 tors. eta vs tors. theta energy: -5.824 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -123.762279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.762279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.162279 (E_RNA) where: Base-Base interactions energy: -66.736 where: short stacking energy: -29.431 Base-Backbone interact. energy: -0.001 local terms energy: -35.425861 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.162 flat angles P-C4'-P energy: -3.592 tors. eta vs tors. theta energy: -7.514 Dist. restrs. and SS energy: -21.600 (S_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: 244 Temperature: 1.050000 Total energy: -126.425028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.425028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.825028 (E_RNA) where: Base-Base interactions energy: -71.215 where: short stacking energy: -34.085 Base-Backbone interact. energy: -0.000 local terms energy: -33.609422 where: bonds (distance) C4'-P energy: -6.483 bonds (distance) P-C4' energy: -5.514 flat angles C4'-P-C4' energy: -8.423 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: -21.600 (S_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: 244 Temperature: 1.100000 Total energy: -121.407500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.407500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.807500 (E_RNA) where: Base-Base interactions energy: -68.002 where: short stacking energy: -31.470 Base-Backbone interact. energy: -0.635 local terms energy: -31.170844 where: bonds (distance) C4'-P energy: -5.804 bonds (distance) P-C4' energy: -6.864 flat angles C4'-P-C4' energy: -7.435 flat angles P-C4'-P energy: -4.251 tors. eta vs tors. theta energy: -6.815 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -115.530669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.530669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.930669 (E_RNA) where: Base-Base interactions energy: -62.539 where: short stacking energy: -27.630 Base-Backbone interact. energy: -0.001 local terms energy: -31.390754 where: bonds (distance) C4'-P energy: -6.007 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -7.739 flat angles P-C4'-P energy: -2.333 tors. eta vs tors. theta energy: -6.439 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -112.891744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.891744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.291744 (E_RNA) where: Base-Base interactions energy: -66.742 where: short stacking energy: -29.305 Base-Backbone interact. energy: 0.278 local terms energy: -24.827721 where: bonds (distance) C4'-P energy: -4.293 bonds (distance) P-C4' energy: -3.395 flat angles C4'-P-C4' energy: -7.250 flat angles P-C4'-P energy: -3.702 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: -21.600 (S_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: 244 Temperature: 1.250000 Total energy: -118.021299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.021299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.421299 (E_RNA) where: Base-Base interactions energy: -67.801 where: short stacking energy: -28.649 Base-Backbone interact. energy: -0.014 local terms energy: -28.606555 where: bonds (distance) C4'-P energy: -6.288 bonds (distance) P-C4' energy: -8.382 flat angles C4'-P-C4' energy: -4.980 flat angles P-C4'-P energy: -5.077 tors. eta vs tors. theta energy: -3.879 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -110.014615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.014615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.429098 (E_RNA) where: Base-Base interactions energy: -59.654 where: short stacking energy: -28.774 Base-Backbone interact. energy: -0.000 local terms energy: -32.774489 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -4.790 flat angles P-C4'-P energy: -5.001 tors. eta vs tors. theta energy: -6.447 Dist. restrs. and SS energy: -17.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -107.842067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.842067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.242067 (E_RNA) where: Base-Base interactions energy: -60.112 where: short stacking energy: -26.725 Base-Backbone interact. energy: -0.040 local terms energy: -26.089697 where: bonds (distance) C4'-P energy: -4.914 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -4.524 flat angles P-C4'-P energy: -3.558 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -130.292607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.292607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.692607 (E_RNA) where: Base-Base interactions energy: -72.163 where: short stacking energy: -31.195 Base-Backbone interact. energy: -0.633 local terms energy: -35.896664 where: bonds (distance) C4'-P energy: -6.370 bonds (distance) P-C4' energy: -8.091 flat angles C4'-P-C4' energy: -9.003 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -6.606 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -125.516165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.516165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.916165 (E_RNA) where: Base-Base interactions energy: -68.820 where: short stacking energy: -28.154 Base-Backbone interact. energy: 0.602 local terms energy: -35.697759 where: bonds (distance) C4'-P energy: -5.154 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -9.145 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -120.591896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.591896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.991896 (E_RNA) where: Base-Base interactions energy: -63.365 where: short stacking energy: -28.760 Base-Backbone interact. energy: -0.633 local terms energy: -34.994279 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -8.769 flat angles P-C4'-P energy: -4.426 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: -21.600 (S_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: 245 Temperature: 1.050000 Total energy: -121.196856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.196856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.339309 (E_RNA) where: Base-Base interactions energy: -74.883 where: short stacking energy: -29.999 Base-Backbone interact. energy: -0.006 local terms energy: -30.449787 where: bonds (distance) C4'-P energy: -5.966 bonds (distance) P-C4' energy: -6.030 flat angles C4'-P-C4' energy: -5.455 flat angles P-C4'-P energy: -4.225 tors. eta vs tors. theta energy: -8.774 Dist. restrs. and SS energy: -15.858 (S_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: 245 Temperature: 1.100000 Total energy: -117.357938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.357938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.757938 (E_RNA) where: Base-Base interactions energy: -67.603 where: short stacking energy: -27.471 Base-Backbone interact. energy: -0.001 local terms energy: -28.154007 where: bonds (distance) C4'-P energy: -6.532 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -3.571 flat angles P-C4'-P energy: -2.503 tors. eta vs tors. theta energy: -7.584 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -121.005400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.005400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.210820 (E_RNA) where: Base-Base interactions energy: -75.869 where: short stacking energy: -20.741 Base-Backbone interact. energy: -0.420 local terms energy: -24.922316 where: bonds (distance) C4'-P energy: -5.982 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -3.893 flat angles P-C4'-P energy: -4.136 tors. eta vs tors. theta energy: -3.167 Dist. restrs. and SS energy: -19.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -115.130538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.130538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.406029 (E_RNA) where: Base-Base interactions energy: -63.345 where: short stacking energy: -24.475 Base-Backbone interact. energy: -0.042 local terms energy: -32.018952 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -7.099 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -4.437 Dist. restrs. and SS energy: -19.725 (S_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: 245 Temperature: 1.250000 Total energy: -110.967859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.967859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.367859 (E_RNA) where: Base-Base interactions energy: -61.975 where: short stacking energy: -30.910 Base-Backbone interact. energy: -0.003 local terms energy: -27.390497 where: bonds (distance) C4'-P energy: -3.445 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -7.246 flat angles P-C4'-P energy: -3.545 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -111.227271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.227271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.627271 (E_RNA) where: Base-Base interactions energy: -59.417 where: short stacking energy: -21.083 Base-Backbone interact. energy: -0.127 local terms energy: -30.082476 where: bonds (distance) C4'-P energy: -7.463 bonds (distance) P-C4' energy: -5.886 flat angles C4'-P-C4' energy: -6.587 flat angles P-C4'-P energy: -3.704 tors. eta vs tors. theta energy: -6.443 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -113.678193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.678193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.906406 (E_RNA) where: Base-Base interactions energy: -63.406 where: short stacking energy: -27.115 Base-Backbone interact. energy: -0.378 local terms energy: -30.122258 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -8.992 flat angles P-C4'-P energy: -0.963 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: -19.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -128.061132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.061132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.461132 (E_RNA) where: Base-Base interactions energy: -76.514 where: short stacking energy: -34.009 Base-Backbone interact. energy: -0.005 local terms energy: -29.941800 where: bonds (distance) C4'-P energy: -6.326 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -8.793 flat angles P-C4'-P energy: -2.385 tors. eta vs tors. theta energy: -4.255 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -123.305764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.305764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.705764 (E_RNA) where: Base-Base interactions energy: -67.272 where: short stacking energy: -23.806 Base-Backbone interact. energy: -0.094 local terms energy: -34.340153 where: bonds (distance) C4'-P energy: -6.735 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.931 flat angles P-C4'-P energy: -4.667 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: -21.600 (S_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: 246 Temperature: 1.000000 Total energy: -124.967408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.967408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.367408 (E_RNA) where: Base-Base interactions energy: -68.144 where: short stacking energy: -25.149 Base-Backbone interact. energy: -0.579 local terms energy: -34.644650 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -8.468 flat angles P-C4'-P energy: -2.069 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -127.439819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.439819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.839819 (E_RNA) where: Base-Base interactions energy: -70.921 where: short stacking energy: -32.965 Base-Backbone interact. energy: 0.134 local terms energy: -35.052350 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -6.981 flat angles C4'-P-C4' energy: -7.353 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -6.552 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -124.245443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.245443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.645443 (E_RNA) where: Base-Base interactions energy: -69.800 where: short stacking energy: -28.352 Base-Backbone interact. energy: -0.004 local terms energy: -32.841429 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -8.281 flat angles P-C4'-P energy: -0.604 tors. eta vs tors. theta energy: -6.287 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -125.747993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.747993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.147993 (E_RNA) where: Base-Base interactions energy: -70.588 where: short stacking energy: -32.434 Base-Backbone interact. energy: -0.841 local terms energy: -32.718349 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -7.574 flat angles P-C4'-P energy: -2.006 tors. eta vs tors. theta energy: -6.636 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -115.708451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.708451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.009872 (E_RNA) where: Base-Base interactions energy: -68.604 where: short stacking energy: -30.613 Base-Backbone interact. energy: -0.008 local terms energy: -27.397779 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -8.089 flat angles P-C4'-P energy: 0.977 tors. eta vs tors. theta energy: -4.659 Dist. restrs. and SS energy: -19.699 (S_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: 246 Temperature: 1.250000 Total energy: -116.587160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.587160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.987160 (E_RNA) where: Base-Base interactions energy: -61.286 where: short stacking energy: -26.765 Base-Backbone interact. energy: -0.850 local terms energy: -32.850998 where: bonds (distance) C4'-P energy: -5.626 bonds (distance) P-C4' energy: -6.950 flat angles C4'-P-C4' energy: -8.581 flat angles P-C4'-P energy: -3.578 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -115.255165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.255165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.655165 (E_RNA) where: Base-Base interactions energy: -62.803 where: short stacking energy: -23.732 Base-Backbone interact. energy: -0.582 local terms energy: -30.270174 where: bonds (distance) C4'-P energy: -2.740 bonds (distance) P-C4' energy: -7.928 flat angles C4'-P-C4' energy: -7.864 flat angles P-C4'-P energy: -4.500 tors. eta vs tors. theta energy: -7.237 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -112.468615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.468615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.785733 (E_RNA) where: Base-Base interactions energy: -58.407 where: short stacking energy: -26.446 Base-Backbone interact. energy: -0.000 local terms energy: -34.378943 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -7.352 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -7.849 Dist. restrs. and SS energy: -19.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -131.642528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.642528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.042528 (E_RNA) where: Base-Base interactions energy: -73.106 where: short stacking energy: -30.933 Base-Backbone interact. energy: -0.000 local terms energy: -36.936114 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -8.272 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: -21.600 (S_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: 247 Temperature: 0.950000 Total energy: -124.314826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.314826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.714826 (E_RNA) where: Base-Base interactions energy: -68.232 where: short stacking energy: -27.736 Base-Backbone interact. energy: -0.102 local terms energy: -34.380967 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -7.277 flat angles P-C4'-P energy: -4.126 tors. eta vs tors. theta energy: -7.360 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -125.784181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.784181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.184181 (E_RNA) where: Base-Base interactions energy: -68.562 where: short stacking energy: -32.811 Base-Backbone interact. energy: -1.017 local terms energy: -34.605752 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.084 flat angles C4'-P-C4' energy: -7.006 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -5.756 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -121.635942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.635942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.860970 (E_RNA) where: Base-Base interactions energy: -72.331 where: short stacking energy: -29.566 Base-Backbone interact. energy: -0.000 local terms energy: -29.529766 where: bonds (distance) C4'-P energy: -5.671 bonds (distance) P-C4' energy: -5.579 flat angles C4'-P-C4' energy: -7.735 flat angles P-C4'-P energy: -4.885 tors. eta vs tors. theta energy: -5.661 Dist. restrs. and SS energy: -19.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -122.516618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.516618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.916618 (E_RNA) where: Base-Base interactions energy: -70.015 where: short stacking energy: -29.409 Base-Backbone interact. energy: -0.000 local terms energy: -30.901544 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -2.227 flat angles C4'-P-C4' energy: -5.418 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -116.060797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.060797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.356533 (E_RNA) where: Base-Base interactions energy: -74.445 where: short stacking energy: -26.253 Base-Backbone interact. energy: -0.024 local terms energy: -21.887135 where: bonds (distance) C4'-P energy: -7.852 bonds (distance) P-C4' energy: -6.843 flat angles C4'-P-C4' energy: -4.492 flat angles P-C4'-P energy: -2.084 tors. eta vs tors. theta energy: -0.616 Dist. restrs. and SS energy: -19.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -118.371665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.371665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.595432 (E_RNA) where: Base-Base interactions energy: -65.240 where: short stacking energy: -29.337 Base-Backbone interact. energy: -0.122 local terms energy: -33.233241 where: bonds (distance) C4'-P energy: -6.094 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -7.201 flat angles P-C4'-P energy: -1.944 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: -19.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -114.397530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.397530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.632337 (E_RNA) where: Base-Base interactions energy: -64.844 where: short stacking energy: -26.741 Base-Backbone interact. energy: -0.007 local terms energy: -29.781865 where: bonds (distance) C4'-P energy: -5.473 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -7.773 flat angles P-C4'-P energy: -4.884 tors. eta vs tors. theta energy: -4.058 Dist. restrs. and SS energy: -19.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -118.172200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.172200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.572200 (E_RNA) where: Base-Base interactions energy: -68.505 where: short stacking energy: -26.850 Base-Backbone interact. energy: -0.130 local terms energy: -27.937299 where: bonds (distance) C4'-P energy: -3.657 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -7.591 flat angles P-C4'-P energy: -0.784 tors. eta vs tors. theta energy: -7.250 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -119.017725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.017725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.417725 (E_RNA) where: Base-Base interactions energy: -61.401 where: short stacking energy: -25.467 Base-Backbone interact. energy: -0.002 local terms energy: -36.014846 where: bonds (distance) C4'-P energy: -4.889 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -8.240 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -8.604 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -133.153671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.153671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.553671 (E_RNA) where: Base-Base interactions energy: -73.175 where: short stacking energy: -30.590 Base-Backbone interact. energy: -0.000 local terms energy: -38.378804 where: bonds (distance) C4'-P energy: -7.493 bonds (distance) P-C4' energy: -8.767 flat angles C4'-P-C4' energy: -7.790 flat angles P-C4'-P energy: -6.141 tors. eta vs tors. theta energy: -8.188 Dist. restrs. and SS energy: -21.600 (S_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: 248 Temperature: 0.950000 Total energy: -129.616792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.616792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.016792 (E_RNA) where: Base-Base interactions energy: -73.708 where: short stacking energy: -35.136 Base-Backbone interact. energy: -0.177 local terms energy: -34.132082 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -3.705 flat angles C4'-P-C4' energy: -8.230 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -8.355 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -126.027723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.027723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.427723 (E_RNA) where: Base-Base interactions energy: -68.549 where: short stacking energy: -32.442 Base-Backbone interact. energy: -0.000 local terms energy: -35.878635 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -8.077 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -120.525862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.525862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.925862 (E_RNA) where: Base-Base interactions energy: -69.573 where: short stacking energy: -29.693 Base-Backbone interact. energy: -0.002 local terms energy: -29.350460 where: bonds (distance) C4'-P energy: -6.591 bonds (distance) P-C4' energy: -7.481 flat angles C4'-P-C4' energy: -7.148 flat angles P-C4'-P energy: -4.613 tors. eta vs tors. theta energy: -3.517 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -117.250644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.250644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.650644 (E_RNA) where: Base-Base interactions energy: -66.730 where: short stacking energy: -24.061 Base-Backbone interact. energy: -0.001 local terms energy: -28.919696 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -7.702 flat angles C4'-P-C4' energy: -8.810 flat angles P-C4'-P energy: 1.486 tors. eta vs tors. theta energy: -5.961 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -119.362333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.362333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.748352 (E_RNA) where: Base-Base interactions energy: -73.562 where: short stacking energy: -28.513 Base-Backbone interact. energy: -0.046 local terms energy: -26.140458 where: bonds (distance) C4'-P energy: -5.812 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -8.569 flat angles P-C4'-P energy: -3.046 tors. eta vs tors. theta energy: -0.269 Dist. restrs. and SS energy: -19.614 (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: 248 Temperature: 1.200000 Total energy: -119.624638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.624638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.024638 (E_RNA) where: Base-Base interactions energy: -68.948 where: short stacking energy: -32.480 Base-Backbone interact. energy: -0.000 local terms energy: -29.076667 where: bonds (distance) C4'-P energy: -2.115 bonds (distance) P-C4' energy: -6.544 flat angles C4'-P-C4' energy: -7.887 flat angles P-C4'-P energy: -5.646 tors. eta vs tors. theta energy: -6.884 Dist. restrs. and SS energy: -21.600 (S_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: 248 Temperature: 1.250000 Total energy: -109.355077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.355077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.557652 (E_RNA) where: Base-Base interactions energy: -58.378 where: short stacking energy: -19.052 Base-Backbone interact. energy: -0.075 local terms energy: -31.104757 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -6.764 flat angles P-C4'-P energy: -4.325 tors. eta vs tors. theta energy: -3.684 Dist. restrs. and SS energy: -19.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -115.465759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.465759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.077200 (E_RNA) where: Base-Base interactions energy: -69.183 where: short stacking energy: -34.457 Base-Backbone interact. energy: -0.001 local terms energy: -28.893293 where: bonds (distance) C4'-P energy: -6.048 bonds (distance) P-C4' energy: -7.171 flat angles C4'-P-C4' energy: -2.855 flat angles P-C4'-P energy: -5.248 tors. eta vs tors. theta energy: -7.571 Dist. restrs. and SS energy: -17.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -110.208654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.208654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.566975 (E_RNA) where: Base-Base interactions energy: -60.121 where: short stacking energy: -25.815 Base-Backbone interact. energy: -0.139 local terms energy: -32.307194 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.538 flat angles C4'-P-C4' energy: -8.060 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: -2.879 Dist. restrs. and SS energy: -17.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -129.106371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.106371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.506371 (E_RNA) where: Base-Base interactions energy: -72.462 where: short stacking energy: -30.684 Base-Backbone interact. energy: -0.622 local terms energy: -34.422941 where: bonds (distance) C4'-P energy: -6.818 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -8.221 flat angles P-C4'-P energy: -4.717 tors. eta vs tors. theta energy: -6.782 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -124.387747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.387747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.787747 (E_RNA) where: Base-Base interactions energy: -73.460 where: short stacking energy: -30.582 Base-Backbone interact. energy: -0.012 local terms energy: -29.315597 where: bonds (distance) C4'-P energy: -6.586 bonds (distance) P-C4' energy: -7.005 flat angles C4'-P-C4' energy: -7.417 flat angles P-C4'-P energy: -2.054 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: -21.600 (S_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: 249 Temperature: 1.000000 Total energy: -121.378791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.378791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.778791 (E_RNA) where: Base-Base interactions energy: -63.804 where: short stacking energy: -25.390 Base-Backbone interact. energy: -0.804 local terms energy: -35.170432 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -8.311 flat angles C4'-P-C4' energy: -8.473 flat angles P-C4'-P energy: -3.675 tors. eta vs tors. theta energy: -6.022 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -123.564334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.564334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.964334 (E_RNA) where: Base-Base interactions energy: -69.364 where: short stacking energy: -25.091 Base-Backbone interact. energy: -0.313 local terms energy: -32.287244 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -4.899 flat angles P-C4'-P energy: -3.021 tors. eta vs tors. theta energy: -6.555 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -122.059538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.059538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.459538 (E_RNA) where: Base-Base interactions energy: -70.507 where: short stacking energy: -28.023 Base-Backbone interact. energy: -0.001 local terms energy: -29.951229 where: bonds (distance) C4'-P energy: -6.375 bonds (distance) P-C4' energy: -6.780 flat angles C4'-P-C4' energy: -6.438 flat angles P-C4'-P energy: -4.842 tors. eta vs tors. theta energy: -5.516 Dist. restrs. and SS energy: -21.600 (S_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: 249 Temperature: 1.150000 Total energy: -116.887892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.887892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.287892 (E_RNA) where: Base-Base interactions energy: -62.871 where: short stacking energy: -26.828 Base-Backbone interact. energy: -0.482 local terms energy: -31.934707 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -8.643 flat angles C4'-P-C4' energy: -8.633 flat angles P-C4'-P energy: -3.247 tors. eta vs tors. theta energy: -4.327 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -119.110444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.110444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.193747 (E_RNA) where: Base-Base interactions energy: -68.862 where: short stacking energy: -26.872 Base-Backbone interact. energy: -0.001 local terms energy: -33.331533 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -6.794 flat angles P-C4'-P energy: -2.227 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: -16.917 (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: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -122.468618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.468618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.868618 (E_RNA) where: Base-Base interactions energy: -68.433 where: short stacking energy: -35.562 Base-Backbone interact. energy: -1.181 local terms energy: -31.254767 where: bonds (distance) C4'-P energy: -5.004 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -6.959 flat angles P-C4'-P energy: -2.516 tors. eta vs tors. theta energy: -8.418 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -114.595256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.595256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.995256 (E_RNA) where: Base-Base interactions energy: -63.057 where: short stacking energy: -28.453 Base-Backbone interact. energy: -1.351 local terms energy: -28.586679 where: bonds (distance) C4'-P energy: -7.157 bonds (distance) P-C4' energy: -6.754 flat angles C4'-P-C4' energy: -4.424 flat angles P-C4'-P energy: -3.364 tors. eta vs tors. theta energy: -6.887 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -109.785427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.785427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.016894 (E_RNA) where: Base-Base interactions energy: -60.670 where: short stacking energy: -25.652 Base-Backbone interact. energy: -0.004 local terms energy: -29.342852 where: bonds (distance) C4'-P energy: -4.602 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -6.614 flat angles P-C4'-P energy: -2.975 tors. eta vs tors. theta energy: -6.868 Dist. restrs. and SS energy: -19.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -127.350989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.350989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.750989 (E_RNA) where: Base-Base interactions energy: -72.202 where: short stacking energy: -34.522 Base-Backbone interact. energy: -0.156 local terms energy: -33.393610 where: bonds (distance) C4'-P energy: -8.015 bonds (distance) P-C4' energy: -6.523 flat angles C4'-P-C4' energy: -7.003 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -6.527 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -128.449864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.449864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.654241 (E_RNA) where: Base-Base interactions energy: -72.886 where: short stacking energy: -34.124 Base-Backbone interact. energy: -0.211 local terms energy: -35.557174 where: bonds (distance) C4'-P energy: -7.214 bonds (distance) P-C4' energy: -6.434 flat angles C4'-P-C4' energy: -8.847 flat angles P-C4'-P energy: -4.975 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: -19.796 (S_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: 250 Temperature: 1.000000 Total energy: -124.402875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.402875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.630572 (E_RNA) where: Base-Base interactions energy: -68.464 where: short stacking energy: -27.051 Base-Backbone interact. energy: -0.109 local terms energy: -36.057966 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -6.436 flat angles P-C4'-P energy: -4.599 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: -19.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -122.811988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.811988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.211988 (E_RNA) where: Base-Base interactions energy: -64.080 where: short stacking energy: -29.123 Base-Backbone interact. energy: -0.874 local terms energy: -36.258239 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -7.511 flat angles C4'-P-C4' energy: -7.117 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: -8.532 Dist. restrs. and SS energy: -21.600 (S_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: 250 Temperature: 1.100000 Total energy: -125.126984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.126984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.526984 (E_RNA) where: Base-Base interactions energy: -69.407 where: short stacking energy: -28.781 Base-Backbone interact. energy: -0.002 local terms energy: -34.118730 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -8.218 flat angles C4'-P-C4' energy: -7.703 flat angles P-C4'-P energy: -5.269 tors. eta vs tors. theta energy: -4.889 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -121.386777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.386777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.786777 (E_RNA) where: Base-Base interactions energy: -68.990 where: short stacking energy: -28.781 Base-Backbone interact. energy: -0.164 local terms energy: -30.632757 where: bonds (distance) C4'-P energy: -7.013 bonds (distance) P-C4' energy: -6.410 flat angles C4'-P-C4' energy: -5.972 flat angles P-C4'-P energy: -5.080 tors. eta vs tors. theta energy: -6.158 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -122.795170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.795170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.195170 (E_RNA) where: Base-Base interactions energy: -67.110 where: short stacking energy: -30.568 Base-Backbone interact. energy: 0.706 local terms energy: -34.791104 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.402 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -4.305 Dist. restrs. and SS energy: -21.600 (S_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: 250 Temperature: 1.250000 Total energy: -118.021350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.021350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.421350 (E_RNA) where: Base-Base interactions energy: -65.166 where: short stacking energy: -26.089 Base-Backbone interact. energy: -0.000 local terms energy: -31.254847 where: bonds (distance) C4'-P energy: -5.733 bonds (distance) P-C4' energy: -4.340 flat angles C4'-P-C4' energy: -7.251 flat angles P-C4'-P energy: -5.332 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -112.048568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.048568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.269532 (E_RNA) where: Base-Base interactions energy: -65.649 where: short stacking energy: -24.783 Base-Backbone interact. energy: -0.001 local terms energy: -26.618908 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -7.037 flat angles P-C4'-P energy: -0.246 tors. eta vs tors. theta energy: -5.072 Dist. restrs. and SS energy: -19.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -103.902607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.902607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.217084 (E_RNA) where: Base-Base interactions energy: -60.398 where: short stacking energy: -16.834 Base-Backbone interact. energy: -0.147 local terms energy: -23.672174 where: bonds (distance) C4'-P energy: -3.788 bonds (distance) P-C4' energy: -6.710 flat angles C4'-P-C4' energy: -8.271 flat angles P-C4'-P energy: -4.271 tors. eta vs tors. theta energy: -0.632 Dist. restrs. and SS energy: -19.686 (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: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -127.518608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.518608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.126195 (E_RNA) where: Base-Base interactions energy: -73.433 where: short stacking energy: -36.786 Base-Backbone interact. energy: -0.001 local terms energy: -36.691815 where: bonds (distance) C4'-P energy: -6.818 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -7.226 flat angles P-C4'-P energy: -4.173 tors. eta vs tors. theta energy: -10.166 Dist. restrs. and SS energy: -17.392 (S_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: 251 Temperature: 0.950000 Total energy: -128.661197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.661197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.061197 (E_RNA) where: Base-Base interactions energy: -73.946 where: short stacking energy: -29.654 Base-Backbone interact. energy: -0.002 local terms energy: -33.113988 where: bonds (distance) C4'-P energy: -5.986 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.459 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -4.815 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -128.118819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.118819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.518819 (E_RNA) where: Base-Base interactions energy: -69.734 where: short stacking energy: -30.015 Base-Backbone interact. energy: -0.001 local terms energy: -36.783723 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -6.539 flat angles P-C4'-P energy: -5.808 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: -21.600 (S_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: 251 Temperature: 1.050000 Total energy: -123.204887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.204887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.604887 (E_RNA) where: Base-Base interactions energy: -71.971 where: short stacking energy: -30.139 Base-Backbone interact. energy: -0.268 local terms energy: -29.366024 where: bonds (distance) C4'-P energy: -6.326 bonds (distance) P-C4' energy: -5.579 flat angles C4'-P-C4' energy: -7.254 flat angles P-C4'-P energy: -3.247 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -130.292970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.292970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.692970 (E_RNA) where: Base-Base interactions energy: -70.509 where: short stacking energy: -31.673 Base-Backbone interact. energy: -1.181 local terms energy: -37.003389 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -8.942 flat angles P-C4'-P energy: -4.144 tors. eta vs tors. theta energy: -6.867 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -122.376334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.376334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.776334 (E_RNA) where: Base-Base interactions energy: -68.963 where: short stacking energy: -27.576 Base-Backbone interact. energy: -0.000 local terms energy: -31.812813 where: bonds (distance) C4'-P energy: -6.131 bonds (distance) P-C4' energy: -4.759 flat angles C4'-P-C4' energy: -8.691 flat angles P-C4'-P energy: -3.855 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -115.726593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.726593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.126593 (E_RNA) where: Base-Base interactions energy: -67.942 where: short stacking energy: -28.653 Base-Backbone interact. energy: -0.132 local terms energy: -26.052982 where: bonds (distance) C4'-P energy: -6.175 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -5.300 flat angles P-C4'-P energy: 0.884 tors. eta vs tors. theta energy: -8.362 Dist. restrs. and SS energy: -21.600 (S_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: 251 Temperature: 1.250000 Total energy: -120.470894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.470894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.870894 (E_RNA) where: Base-Base interactions energy: -64.646 where: short stacking energy: -26.534 Base-Backbone interact. energy: -0.000 local terms energy: -34.224734 where: bonds (distance) C4'-P energy: -6.176 bonds (distance) P-C4' energy: -7.785 flat angles C4'-P-C4' energy: -8.233 flat angles P-C4'-P energy: -4.309 tors. eta vs tors. theta energy: -7.720 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -114.301331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.301331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.371514 (E_RNA) where: Base-Base interactions energy: -63.416 where: short stacking energy: -27.712 Base-Backbone interact. energy: -0.015 local terms energy: -32.940132 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -7.364 flat angles C4'-P-C4' energy: -7.622 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: -17.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -115.563888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.563888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.963888 (E_RNA) where: Base-Base interactions energy: -62.479 where: short stacking energy: -25.505 Base-Backbone interact. energy: -0.000 local terms energy: -31.485035 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -7.550 flat angles P-C4'-P energy: -3.431 tors. eta vs tors. theta energy: -5.433 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -128.458672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.458672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.858672 (E_RNA) where: Base-Base interactions energy: -72.828 where: short stacking energy: -33.582 Base-Backbone interact. energy: -0.001 local terms energy: -34.029620 where: bonds (distance) C4'-P energy: -7.092 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -8.546 flat angles P-C4'-P energy: -4.751 tors. eta vs tors. theta energy: -6.118 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -127.597668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.597668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.997668 (E_RNA) where: Base-Base interactions energy: -70.537 where: short stacking energy: -28.519 Base-Backbone interact. energy: -0.149 local terms energy: -35.311935 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -8.519 flat angles C4'-P-C4' energy: -7.008 flat angles P-C4'-P energy: -4.331 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -125.621383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.621383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.021383 (E_RNA) where: Base-Base interactions energy: -70.392 where: short stacking energy: -29.152 Base-Backbone interact. energy: -0.122 local terms energy: -33.506850 where: bonds (distance) C4'-P energy: -4.835 bonds (distance) P-C4' energy: -6.702 flat angles C4'-P-C4' energy: -8.969 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -117.032910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.032910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.349611 (E_RNA) where: Base-Base interactions energy: -64.692 where: short stacking energy: -30.853 Base-Backbone interact. energy: -0.000 local terms energy: -34.657006 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -7.933 flat angles P-C4'-P energy: -4.609 tors. eta vs tors. theta energy: -6.620 Dist. restrs. and SS energy: -17.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -118.192059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.192059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.592059 (E_RNA) where: Base-Base interactions energy: -64.338 where: short stacking energy: -27.989 Base-Backbone interact. energy: -0.001 local terms energy: -32.252602 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -6.477 flat angles C4'-P-C4' energy: -8.427 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -5.920 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -118.843658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.843658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.243658 (E_RNA) where: Base-Base interactions energy: -62.059 where: short stacking energy: -25.498 Base-Backbone interact. energy: -0.002 local terms energy: -35.182445 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -7.799 flat angles C4'-P-C4' energy: -7.426 flat angles P-C4'-P energy: -5.212 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: -21.600 (S_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: 252 Temperature: 1.200000 Total energy: -115.211417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.211417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.611417 (E_RNA) where: Base-Base interactions energy: -60.321 where: short stacking energy: -20.309 Base-Backbone interact. energy: -0.749 local terms energy: -32.541409 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -5.926 flat angles P-C4'-P energy: -3.469 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -117.687543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.687543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.087543 (E_RNA) where: Base-Base interactions energy: -62.723 where: short stacking energy: -29.765 Base-Backbone interact. energy: -1.054 local terms energy: -32.310821 where: bonds (distance) C4'-P energy: -5.431 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: -5.257 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -117.566780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.566780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.966780 (E_RNA) where: Base-Base interactions energy: -65.556 where: short stacking energy: -29.935 Base-Backbone interact. energy: -0.003 local terms energy: -30.407294 where: bonds (distance) C4'-P energy: -1.904 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -7.544 flat angles P-C4'-P energy: -4.032 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -114.487481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.487481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.887481 (E_RNA) where: Base-Base interactions energy: -63.856 where: short stacking energy: -25.308 Base-Backbone interact. energy: -0.000 local terms energy: -29.030822 where: bonds (distance) C4'-P energy: -3.681 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -8.770 flat angles P-C4'-P energy: -5.949 tors. eta vs tors. theta energy: -3.751 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -123.728249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.728249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.128249 (E_RNA) where: Base-Base interactions energy: -66.714 where: short stacking energy: -30.707 Base-Backbone interact. energy: -0.872 local terms energy: -34.542186 where: bonds (distance) C4'-P energy: -4.417 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.792 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -7.293 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -125.039338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.039338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.261396 (E_RNA) where: Base-Base interactions energy: -71.794 where: short stacking energy: -33.876 Base-Backbone interact. energy: -0.001 local terms energy: -33.466923 where: bonds (distance) C4'-P energy: -5.588 bonds (distance) P-C4' energy: -8.112 flat angles C4'-P-C4' energy: -8.710 flat angles P-C4'-P energy: -4.694 tors. eta vs tors. theta energy: -6.362 Dist. restrs. and SS energy: -19.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -123.933339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.933339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.142025 (E_RNA) where: Base-Base interactions energy: -70.409 where: short stacking energy: -32.454 Base-Backbone interact. energy: -0.787 local terms energy: -32.945978 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -6.804 flat angles C4'-P-C4' energy: -7.718 flat angles P-C4'-P energy: -3.695 tors. eta vs tors. theta energy: -6.875 Dist. restrs. and SS energy: -19.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -123.193488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.193488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.593488 (E_RNA) where: Base-Base interactions energy: -69.655 where: short stacking energy: -26.340 Base-Backbone interact. energy: 1.209 local terms energy: -33.147946 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -8.905 flat angles C4'-P-C4' energy: -5.769 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -5.922 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -117.938957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.938957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.338957 (E_RNA) where: Base-Base interactions energy: -61.688 where: short stacking energy: -24.683 Base-Backbone interact. energy: 0.041 local terms energy: -34.691303 where: bonds (distance) C4'-P energy: -5.703 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -5.719 flat angles P-C4'-P energy: -5.498 tors. eta vs tors. theta energy: -8.422 Dist. restrs. and SS energy: -21.600 (S_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: 253 Temperature: 1.150000 Total energy: -122.207761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.207761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.607761 (E_RNA) where: Base-Base interactions energy: -65.976 where: short stacking energy: -28.046 Base-Backbone interact. energy: -0.501 local terms energy: -34.130954 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -6.284 flat angles P-C4'-P energy: -4.597 tors. eta vs tors. theta energy: -7.045 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -118.246918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.246918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.646918 (E_RNA) where: Base-Base interactions energy: -64.582 where: short stacking energy: -28.044 Base-Backbone interact. energy: -0.156 local terms energy: -31.909378 where: bonds (distance) C4'-P energy: -7.870 bonds (distance) P-C4' energy: -6.211 flat angles C4'-P-C4' energy: -6.060 flat angles P-C4'-P energy: -3.770 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: -21.600 (S_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: 253 Temperature: 1.250000 Total energy: -114.655421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.655421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.215913 (E_RNA) where: Base-Base interactions energy: -62.069 where: short stacking energy: -31.270 Base-Backbone interact. energy: -0.000 local terms energy: -33.146358 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -5.504 flat angles C4'-P-C4' energy: -6.659 flat angles P-C4'-P energy: -4.800 tors. eta vs tors. theta energy: -9.741 Dist. restrs. and SS energy: -19.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -110.614015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.614015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.970423 (E_RNA) where: Base-Base interactions energy: -59.054 where: short stacking energy: -27.415 Base-Backbone interact. energy: -0.001 local terms energy: -33.915976 where: bonds (distance) C4'-P energy: -7.571 bonds (distance) P-C4' energy: -6.636 flat angles C4'-P-C4' energy: -6.187 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: -8.061 Dist. restrs. and SS energy: -17.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -104.809697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.809697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.209697 (E_RNA) where: Base-Base interactions energy: -59.484 where: short stacking energy: -23.594 Base-Backbone interact. energy: -0.002 local terms energy: -23.723684 where: bonds (distance) C4'-P energy: -5.353 bonds (distance) P-C4' energy: -2.724 flat angles C4'-P-C4' energy: -4.449 flat angles P-C4'-P energy: -5.082 tors. eta vs tors. theta energy: -6.116 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -121.344121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.344121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.744121 (E_RNA) where: Base-Base interactions energy: -67.621 where: short stacking energy: -25.542 Base-Backbone interact. energy: -0.601 local terms energy: -31.522367 where: bonds (distance) C4'-P energy: -6.715 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -7.212 flat angles P-C4'-P energy: -3.326 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: -21.600 (S_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: 254 Temperature: 0.950000 Total energy: -124.316697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.316697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.716697 (E_RNA) where: Base-Base interactions energy: -71.455 where: short stacking energy: -23.370 Base-Backbone interact. energy: -0.003 local terms energy: -31.258353 where: bonds (distance) C4'-P energy: -6.521 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -8.147 flat angles P-C4'-P energy: -2.177 tors. eta vs tors. theta energy: -5.910 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -129.395423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.395423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.795423 (E_RNA) where: Base-Base interactions energy: -72.528 where: short stacking energy: -34.161 Base-Backbone interact. energy: 0.573 local terms energy: -35.840554 where: bonds (distance) C4'-P energy: -7.446 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -8.294 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: -21.600 (S_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: 254 Temperature: 1.050000 Total energy: -126.521731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.521731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.921731 (E_RNA) where: Base-Base interactions energy: -73.128 where: short stacking energy: -30.068 Base-Backbone interact. energy: -0.164 local terms energy: -31.629877 where: bonds (distance) C4'-P energy: -6.635 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -7.190 flat angles P-C4'-P energy: -2.913 tors. eta vs tors. theta energy: -7.009 Dist. restrs. and SS energy: -21.600 (S_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: 254 Temperature: 1.100000 Total energy: -119.179811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.179811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.579811 (E_RNA) where: Base-Base interactions energy: -63.646 where: short stacking energy: -30.570 Base-Backbone interact. energy: -0.129 local terms energy: -33.804586 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -7.027 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: -6.888 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -117.319767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.319767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.719767 (E_RNA) where: Base-Base interactions energy: -67.763 where: short stacking energy: -30.060 Base-Backbone interact. energy: -0.123 local terms energy: -27.833874 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -3.107 flat angles C4'-P-C4' energy: -8.481 flat angles P-C4'-P energy: -1.919 tors. eta vs tors. theta energy: -7.105 Dist. restrs. and SS energy: -21.600 (S_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: 254 Temperature: 1.200000 Total energy: -115.682326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.682326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.082326 (E_RNA) where: Base-Base interactions energy: -59.538 where: short stacking energy: -23.672 Base-Backbone interact. energy: -0.856 local terms energy: -33.688337 where: bonds (distance) C4'-P energy: -6.512 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -8.834 flat angles P-C4'-P energy: -3.686 tors. eta vs tors. theta energy: -6.709 Dist. restrs. and SS energy: -21.600 (S_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: 254 Temperature: 1.250000 Total energy: -116.153623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.153623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.553623 (E_RNA) where: Base-Base interactions energy: -66.106 where: short stacking energy: -24.595 Base-Backbone interact. energy: -0.000 local terms energy: -28.447199 where: bonds (distance) C4'-P energy: -3.981 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -6.636 flat angles P-C4'-P energy: -0.971 tors. eta vs tors. theta energy: -8.262 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -118.576382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.576382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.976382 (E_RNA) where: Base-Base interactions energy: -62.367 where: short stacking energy: -21.761 Base-Backbone interact. energy: -0.021 local terms energy: -34.588430 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.614 flat angles P-C4'-P energy: -4.974 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -115.439308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.439308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.839308 (E_RNA) where: Base-Base interactions energy: -69.268 where: short stacking energy: -34.665 Base-Backbone interact. energy: -0.000 local terms energy: -24.571489 where: bonds (distance) C4'-P energy: -3.271 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.304 flat angles P-C4'-P energy: -0.600 tors. eta vs tors. theta energy: -5.506 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -126.717498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.717498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.035284 (E_RNA) where: Base-Base interactions energy: -76.372 where: short stacking energy: -24.205 Base-Backbone interact. energy: -0.002 local terms energy: -30.661334 where: bonds (distance) C4'-P energy: -7.258 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.060 flat angles P-C4'-P energy: -1.800 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: -19.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -127.239922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.239922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.639922 (E_RNA) where: Base-Base interactions energy: -70.938 where: short stacking energy: -28.560 Base-Backbone interact. energy: 0.101 local terms energy: -34.802249 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -5.627 flat angles P-C4'-P energy: -5.354 tors. eta vs tors. theta energy: -7.187 Dist. restrs. and SS energy: -21.600 (S_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: 255 Temperature: 1.000000 Total energy: -124.468282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.468282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.732702 (E_RNA) where: Base-Base interactions energy: -67.966 where: short stacking energy: -32.920 Base-Backbone interact. energy: -0.122 local terms energy: -36.644942 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -8.605 flat angles C4'-P-C4' energy: -8.546 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -6.441 Dist. restrs. and SS energy: -19.736 (S_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: 255 Temperature: 1.050000 Total energy: -121.864184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.864184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.079635 (E_RNA) where: Base-Base interactions energy: -68.027 where: short stacking energy: -32.162 Base-Backbone interact. energy: -0.183 local terms energy: -33.869624 where: bonds (distance) C4'-P energy: -6.007 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.418 flat angles P-C4'-P energy: -4.603 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: -19.785 (S_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: 1.100000 Total energy: -120.838446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.838446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.238446 (E_RNA) where: Base-Base interactions energy: -65.500 where: short stacking energy: -29.547 Base-Backbone interact. energy: -0.379 local terms energy: -33.359531 where: bonds (distance) C4'-P energy: -5.515 bonds (distance) P-C4' energy: -8.573 flat angles C4'-P-C4' energy: -7.582 flat angles P-C4'-P energy: -3.234 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -121.362335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.362335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.762335 (E_RNA) where: Base-Base interactions energy: -69.763 where: short stacking energy: -21.133 Base-Backbone interact. energy: -1.592 local terms energy: -28.406617 where: bonds (distance) C4'-P energy: -6.653 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.831 flat angles P-C4'-P energy: -2.783 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: -21.600 (S_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: 255 Temperature: 1.200000 Total energy: -114.655206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.655206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.055206 (E_RNA) where: Base-Base interactions energy: -63.935 where: short stacking energy: -29.417 Base-Backbone interact. energy: -0.091 local terms energy: -29.029267 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -7.327 flat angles P-C4'-P energy: 0.470 tors. eta vs tors. theta energy: -9.106 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -119.394154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.394154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.794154 (E_RNA) where: Base-Base interactions energy: -67.902 where: short stacking energy: -25.180 Base-Backbone interact. energy: -1.181 local terms energy: -28.710401 where: bonds (distance) C4'-P energy: -6.808 bonds (distance) P-C4' energy: -7.340 flat angles C4'-P-C4' energy: -8.134 flat angles P-C4'-P energy: -4.310 tors. eta vs tors. theta energy: -2.117 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -116.019690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.019690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.231267 (E_RNA) where: Base-Base interactions energy: -70.250 where: short stacking energy: -36.112 Base-Backbone interact. energy: -0.000 local terms energy: -25.981469 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -4.970 flat angles P-C4'-P energy: 1.133 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: -19.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -109.980351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.980351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.380351 (E_RNA) where: Base-Base interactions energy: -60.438 where: short stacking energy: -27.415 Base-Backbone interact. energy: -0.740 local terms energy: -27.202217 where: bonds (distance) C4'-P energy: -5.351 bonds (distance) P-C4' energy: -5.262 flat angles C4'-P-C4' energy: -5.705 flat angles P-C4'-P energy: -4.588 tors. eta vs tors. theta energy: -6.296 Dist. restrs. and SS energy: -21.600 (S_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: 256 Temperature: 0.900000 Total energy: -126.167387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.167387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.567387 (E_RNA) where: Base-Base interactions energy: -70.182 where: short stacking energy: -33.520 Base-Backbone interact. energy: -0.000 local terms energy: -34.385360 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -8.054 flat angles C4'-P-C4' energy: -6.497 flat angles P-C4'-P energy: -4.767 tors. eta vs tors. theta energy: -7.508 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -125.518247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.518247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.918247 (E_RNA) where: Base-Base interactions energy: -69.853 where: short stacking energy: -30.206 Base-Backbone interact. energy: -0.000 local terms energy: -34.064867 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -6.831 flat angles P-C4'-P energy: -5.532 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -125.983539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.983539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.383539 (E_RNA) where: Base-Base interactions energy: -70.597 where: short stacking energy: -33.367 Base-Backbone interact. energy: -0.001 local terms energy: -33.785914 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -8.075 flat angles P-C4'-P energy: -2.892 tors. eta vs tors. theta energy: -7.665 Dist. restrs. and SS energy: -21.600 (S_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: 256 Temperature: 1.050000 Total energy: -124.256389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.256389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.656389 (E_RNA) where: Base-Base interactions energy: -63.355 where: short stacking energy: -24.720 Base-Backbone interact. energy: -0.850 local terms energy: -38.451479 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.582 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -6.168 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -119.174233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.174233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.574233 (E_RNA) where: Base-Base interactions energy: -67.828 where: short stacking energy: -24.076 Base-Backbone interact. energy: -0.103 local terms energy: -29.642941 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -6.845 flat angles P-C4'-P energy: -2.236 tors. eta vs tors. theta energy: -4.726 Dist. restrs. and SS energy: -21.600 (S_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: 256 Temperature: 1.150000 Total energy: -124.273795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.273795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.673795 (E_RNA) where: Base-Base interactions energy: -70.052 where: short stacking energy: -34.819 Base-Backbone interact. energy: -0.001 local terms energy: -32.621407 where: bonds (distance) C4'-P energy: -3.928 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -7.847 flat angles P-C4'-P energy: -4.202 tors. eta vs tors. theta energy: -8.476 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -117.967159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.967159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.263869 (E_RNA) where: Base-Base interactions energy: -66.620 where: short stacking energy: -30.915 Base-Backbone interact. energy: -0.001 local terms energy: -33.643154 where: bonds (distance) C4'-P energy: -6.925 bonds (distance) P-C4' energy: -5.923 flat angles C4'-P-C4' energy: -5.553 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: -17.703 (S_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: 256 Temperature: 1.250000 Total energy: -113.433913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.433913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.833913 (E_RNA) where: Base-Base interactions energy: -68.684 where: short stacking energy: -27.428 Base-Backbone interact. energy: -0.147 local terms energy: -23.002801 where: bonds (distance) C4'-P energy: -6.222 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -7.479 flat angles P-C4'-P energy: 3.979 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -114.549549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.549549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.764562 (E_RNA) where: Base-Base interactions energy: -64.095 where: short stacking energy: -28.228 Base-Backbone interact. energy: -0.018 local terms energy: -30.652082 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -5.925 flat angles C4'-P-C4' energy: -5.092 flat angles P-C4'-P energy: -5.503 tors. eta vs tors. theta energy: -6.279 Dist. restrs. and SS energy: -19.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -111.204929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.204929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.604929 (E_RNA) where: Base-Base interactions energy: -56.410 where: short stacking energy: -22.726 Base-Backbone interact. energy: -0.000 local terms energy: -33.194222 where: bonds (distance) C4'-P energy: -6.653 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -6.308 flat angles P-C4'-P energy: -3.600 tors. eta vs tors. theta energy: -8.025 Dist. restrs. and SS energy: -21.600 (S_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: 257 Temperature: 0.900000 Total energy: -130.081955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.081955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.481955 (E_RNA) where: Base-Base interactions energy: -72.076 where: short stacking energy: -30.380 Base-Backbone interact. energy: -0.000 local terms energy: -36.405908 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.340 flat angles C4'-P-C4' energy: -8.337 flat angles P-C4'-P energy: -4.344 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -128.639529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.639529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.039529 (E_RNA) where: Base-Base interactions energy: -69.081 where: short stacking energy: -32.472 Base-Backbone interact. energy: -0.394 local terms energy: -37.564621 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -7.367 flat angles C4'-P-C4' energy: -6.540 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -122.840704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.840704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.240704 (E_RNA) where: Base-Base interactions energy: -67.640 where: short stacking energy: -29.196 Base-Backbone interact. energy: -0.002 local terms energy: -33.599472 where: bonds (distance) C4'-P energy: -5.357 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -6.987 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -126.424361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.424361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.824361 (E_RNA) where: Base-Base interactions energy: -72.532 where: short stacking energy: -33.586 Base-Backbone interact. energy: -1.055 local terms energy: -31.236845 where: bonds (distance) C4'-P energy: -2.393 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -7.110 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -8.206 Dist. restrs. and SS energy: -21.600 (S_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: 257 Temperature: 1.100000 Total energy: -125.828046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.828046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.029851 (E_RNA) where: Base-Base interactions energy: -67.712 where: short stacking energy: -30.269 Base-Backbone interact. energy: -0.610 local terms energy: -37.708263 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.183 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: -8.221 Dist. restrs. and SS energy: -19.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -124.803903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.803903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.203903 (E_RNA) where: Base-Base interactions energy: -71.250 where: short stacking energy: -27.430 Base-Backbone interact. energy: -0.080 local terms energy: -31.874170 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -7.305 flat angles C4'-P-C4' energy: -8.549 flat angles P-C4'-P energy: -2.127 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: -21.600 (S_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: 257 Temperature: 1.200000 Total energy: -115.492091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.492091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.892091 (E_RNA) where: Base-Base interactions energy: -60.327 where: short stacking energy: -25.917 Base-Backbone interact. energy: -0.001 local terms energy: -33.564066 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -7.250 flat angles P-C4'-P energy: -3.178 tors. eta vs tors. theta energy: -8.429 Dist. restrs. and SS energy: -21.600 (S_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: 257 Temperature: 1.250000 Total energy: -117.811911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.811911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.211911 (E_RNA) where: Base-Base interactions energy: -67.121 where: short stacking energy: -28.129 Base-Backbone interact. energy: -0.165 local terms energy: -28.925471 where: bonds (distance) C4'-P energy: -3.038 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -8.047 flat angles P-C4'-P energy: -3.521 tors. eta vs tors. theta energy: -5.185 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -122.303004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.303004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.703004 (E_RNA) where: Base-Base interactions energy: -67.035 where: short stacking energy: -25.460 Base-Backbone interact. energy: -0.767 local terms energy: -32.900670 where: bonds (distance) C4'-P energy: -5.050 bonds (distance) P-C4' energy: -6.589 flat angles C4'-P-C4' energy: -7.710 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -6.635 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -107.616618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.616618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.824509 (E_RNA) where: Base-Base interactions energy: -58.209 where: short stacking energy: -22.732 Base-Backbone interact. energy: -0.552 local terms energy: -29.063395 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -8.372 flat angles C4'-P-C4' energy: -1.771 flat angles P-C4'-P energy: -5.171 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: -19.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -129.758814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.758814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.158814 (E_RNA) where: Base-Base interactions energy: -76.737 where: short stacking energy: -28.236 Base-Backbone interact. energy: -1.092 local terms energy: -30.329676 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -7.942 flat angles C4'-P-C4' energy: -7.929 flat angles P-C4'-P energy: -4.663 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: -21.600 (S_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: 258 Temperature: 0.950000 Total energy: -128.231124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.231124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.631124 (E_RNA) where: Base-Base interactions energy: -68.671 where: short stacking energy: -26.745 Base-Backbone interact. energy: -1.054 local terms energy: -36.905872 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -7.815 flat angles C4'-P-C4' energy: -7.364 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -124.799414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.799414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.199414 (E_RNA) where: Base-Base interactions energy: -71.543 where: short stacking energy: -28.622 Base-Backbone interact. energy: -0.001 local terms energy: -31.656189 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -6.412 flat angles P-C4'-P energy: -2.839 tors. eta vs tors. theta energy: -5.733 Dist. restrs. and SS energy: -21.600 (S_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: 258 Temperature: 1.050000 Total energy: -125.309082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.309082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.788302 (E_RNA) where: Base-Base interactions energy: -69.797 where: short stacking energy: -36.161 Base-Backbone interact. energy: -0.378 local terms energy: -37.613170 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -8.436 flat angles P-C4'-P energy: -4.227 tors. eta vs tors. theta energy: -7.487 Dist. restrs. and SS energy: -17.521 (S_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: 258 Temperature: 1.100000 Total energy: -123.991133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.991133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.211697 (E_RNA) where: Base-Base interactions energy: -74.075 where: short stacking energy: -29.728 Base-Backbone interact. energy: -0.860 local terms energy: -29.276231 where: bonds (distance) C4'-P energy: -6.645 bonds (distance) P-C4' energy: -2.610 flat angles C4'-P-C4' energy: -8.556 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -6.717 Dist. restrs. and SS energy: -19.779 (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: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -121.845267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.845267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.245267 (E_RNA) where: Base-Base interactions energy: -66.790 where: short stacking energy: -27.752 Base-Backbone interact. energy: -0.874 local terms energy: -32.581030 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -5.554 flat angles C4'-P-C4' energy: -6.227 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -6.881 Dist. restrs. and SS energy: -21.600 (S_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: 258 Temperature: 1.200000 Total energy: -118.697663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.697663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.097663 (E_RNA) where: Base-Base interactions energy: -65.586 where: short stacking energy: -22.916 Base-Backbone interact. energy: -0.380 local terms energy: -31.131117 where: bonds (distance) C4'-P energy: -5.617 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -4.283 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: -21.600 (S_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: 258 Temperature: 1.250000 Total energy: -118.842366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.842366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.065240 (E_RNA) where: Base-Base interactions energy: -64.339 where: short stacking energy: -29.850 Base-Backbone interact. energy: -0.003 local terms energy: -34.722548 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -7.025 flat angles P-C4'-P energy: -5.532 tors. eta vs tors. theta energy: -6.518 Dist. restrs. and SS energy: -19.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -111.576135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.576135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.848705 (E_RNA) where: Base-Base interactions energy: -69.816 where: short stacking energy: -15.140 Base-Backbone interact. energy: -0.016 local terms energy: -22.017125 where: bonds (distance) C4'-P energy: -5.705 bonds (distance) P-C4' energy: -4.451 flat angles C4'-P-C4' energy: -4.502 flat angles P-C4'-P energy: -3.779 tors. eta vs tors. theta energy: -3.580 Dist. restrs. and SS energy: -19.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -109.550169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.550169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.950169 (E_RNA) where: Base-Base interactions energy: -63.280 where: short stacking energy: -28.500 Base-Backbone interact. energy: -0.003 local terms energy: -24.666991 where: bonds (distance) C4'-P energy: -5.307 bonds (distance) P-C4' energy: -3.467 flat angles C4'-P-C4' energy: -7.496 flat angles P-C4'-P energy: -2.796 tors. eta vs tors. theta energy: -5.602 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -124.809112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.809112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.025856 (E_RNA) where: Base-Base interactions energy: -69.823 where: short stacking energy: -32.690 Base-Backbone interact. energy: -0.000 local terms energy: -35.203088 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -8.095 flat angles P-C4'-P energy: -4.122 tors. eta vs tors. theta energy: -6.218 Dist. restrs. and SS energy: -19.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -126.276682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.276682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.676682 (E_RNA) where: Base-Base interactions energy: -70.307 where: short stacking energy: -16.237 Base-Backbone interact. energy: -0.004 local terms energy: -34.365635 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.562 flat angles P-C4'-P energy: -4.678 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -125.428308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.428308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.828308 (E_RNA) where: Base-Base interactions energy: -73.443 where: short stacking energy: -31.320 Base-Backbone interact. energy: -0.156 local terms energy: -30.229522 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -5.665 flat angles C4'-P-C4' energy: -7.334 flat angles P-C4'-P energy: -2.959 tors. eta vs tors. theta energy: -5.566 Dist. restrs. and SS energy: -21.600 (S_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: 259 Temperature: 1.050000 Total energy: -125.004631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.004631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.404631 (E_RNA) where: Base-Base interactions energy: -68.607 where: short stacking energy: -31.899 Base-Backbone interact. energy: -0.001 local terms energy: -34.797291 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -7.528 flat angles C4'-P-C4' energy: -6.231 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -8.722 Dist. restrs. and SS energy: -21.600 (S_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: 259 Temperature: 1.100000 Total energy: -119.733887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.733887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.133887 (E_RNA) where: Base-Base interactions energy: -68.605 where: short stacking energy: -31.265 Base-Backbone interact. energy: -0.001 local terms energy: -29.527561 where: bonds (distance) C4'-P energy: -7.861 bonds (distance) P-C4' energy: -5.631 flat angles C4'-P-C4' energy: -8.375 flat angles P-C4'-P energy: -2.500 tors. eta vs tors. theta energy: -5.161 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -120.861328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.861328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.261328 (E_RNA) where: Base-Base interactions energy: -67.502 where: short stacking energy: -28.537 Base-Backbone interact. energy: -0.004 local terms energy: -31.755278 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.246 flat angles P-C4'-P energy: -2.838 tors. eta vs tors. theta energy: -5.161 Dist. restrs. and SS energy: -21.600 (S_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: 259 Temperature: 1.200000 Total energy: -119.659735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.659735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.059735 (E_RNA) where: Base-Base interactions energy: -62.169 where: short stacking energy: -25.533 Base-Backbone interact. energy: -0.000 local terms energy: -35.890273 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -6.945 flat angles C4'-P-C4' energy: -7.229 flat angles P-C4'-P energy: -3.600 tors. eta vs tors. theta energy: -9.196 Dist. restrs. and SS energy: -21.600 (S_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: 259 Temperature: 1.250000 Total energy: -115.488878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.488878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.888878 (E_RNA) where: Base-Base interactions energy: -63.084 where: short stacking energy: -27.505 Base-Backbone interact. energy: -0.000 local terms energy: -30.804477 where: bonds (distance) C4'-P energy: -7.870 bonds (distance) P-C4' energy: -4.774 flat angles C4'-P-C4' energy: -7.488 flat angles P-C4'-P energy: -4.688 tors. eta vs tors. theta energy: -5.984 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -113.302638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.302638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.702638 (E_RNA) where: Base-Base interactions energy: -61.365 where: short stacking energy: -26.574 Base-Backbone interact. energy: -0.550 local terms energy: -29.787606 where: bonds (distance) C4'-P energy: -4.864 bonds (distance) P-C4' energy: -5.255 flat angles C4'-P-C4' energy: -9.177 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -5.408 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -101.038399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.038399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.270409 (E_RNA) where: Base-Base interactions energy: -55.949 where: short stacking energy: -22.436 Base-Backbone interact. energy: -0.061 local terms energy: -30.259730 where: bonds (distance) C4'-P energy: -7.260 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -3.163 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -5.570 Dist. restrs. and SS energy: -14.768 (S_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: 260 Temperature: 0.900000 Total energy: -128.800294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.800294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.200294 (E_RNA) where: Base-Base interactions energy: -69.097 where: short stacking energy: -35.660 Base-Backbone interact. energy: -0.000 local terms energy: -38.102733 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.856 flat angles P-C4'-P energy: -4.685 tors. eta vs tors. theta energy: -7.988 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -120.271960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.271960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.671960 (E_RNA) where: Base-Base interactions energy: -65.049 where: short stacking energy: -27.439 Base-Backbone interact. energy: -0.000 local terms energy: -33.622716 where: bonds (distance) C4'-P energy: -4.835 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -8.202 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -6.523 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -124.667790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.667790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.067790 (E_RNA) where: Base-Base interactions energy: -69.152 where: short stacking energy: -26.915 Base-Backbone interact. energy: -0.000 local terms energy: -33.915064 where: bonds (distance) C4'-P energy: -7.013 bonds (distance) P-C4' energy: -7.076 flat angles C4'-P-C4' energy: -7.599 flat angles P-C4'-P energy: -5.384 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: -21.600 (S_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: 260 Temperature: 1.050000 Total energy: -126.675578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.675578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.075578 (E_RNA) where: Base-Base interactions energy: -71.354 where: short stacking energy: -31.507 Base-Backbone interact. energy: -0.866 local terms energy: -32.855417 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -8.454 flat angles P-C4'-P energy: -2.182 tors. eta vs tors. theta energy: -6.861 Dist. restrs. and SS energy: -21.600 (S_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: 260 Temperature: 1.100000 Total energy: -122.016445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.016445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.416445 (E_RNA) where: Base-Base interactions energy: -64.994 where: short stacking energy: -30.616 Base-Backbone interact. energy: -0.000 local terms energy: -35.422296 where: bonds (distance) C4'-P energy: -7.638 bonds (distance) P-C4' energy: -7.323 flat angles C4'-P-C4' energy: -8.591 flat angles P-C4'-P energy: -3.849 tors. eta vs tors. theta energy: -8.021 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -120.749209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.749209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.964333 (E_RNA) where: Base-Base interactions energy: -67.934 where: short stacking energy: -30.531 Base-Backbone interact. energy: -0.776 local terms energy: -32.254659 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -5.751 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: -19.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -118.700934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.700934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.100934 (E_RNA) where: Base-Base interactions energy: -70.873 where: short stacking energy: -24.921 Base-Backbone interact. energy: -0.002 local terms energy: -26.226629 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -4.296 flat angles C4'-P-C4' energy: -5.086 flat angles P-C4'-P energy: -1.756 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -119.281531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.281531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.681531 (E_RNA) where: Base-Base interactions energy: -69.608 where: short stacking energy: -27.304 Base-Backbone interact. energy: -0.001 local terms energy: -28.072500 where: bonds (distance) C4'-P energy: -6.773 bonds (distance) P-C4' energy: -5.227 flat angles C4'-P-C4' energy: -6.492 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: -4.575 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -114.934331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.934331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.334331 (E_RNA) where: Base-Base interactions energy: -63.026 where: short stacking energy: -26.006 Base-Backbone interact. energy: -0.097 local terms energy: -30.211302 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -4.262 flat angles P-C4'-P energy: -3.247 tors. eta vs tors. theta energy: -6.489 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -109.123454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.123454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.523454 (E_RNA) where: Base-Base interactions energy: -59.994 where: short stacking energy: -19.711 Base-Backbone interact. energy: -0.001 local terms energy: -27.528281 where: bonds (distance) C4'-P energy: -5.357 bonds (distance) P-C4' energy: -5.918 flat angles C4'-P-C4' energy: -4.271 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -4.729 Dist. restrs. and SS energy: -21.600 (S_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: 261 Temperature: 0.900000 Total energy: -127.535223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.535223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.935223 (E_RNA) where: Base-Base interactions energy: -70.079 where: short stacking energy: -31.269 Base-Backbone interact. energy: -0.907 local terms energy: -34.949347 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -7.487 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -6.163 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -124.885065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.885065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.159195 (E_RNA) where: Base-Base interactions energy: -70.150 where: short stacking energy: -23.301 Base-Backbone interact. energy: -0.105 local terms energy: -34.904056 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -8.737 flat angles P-C4'-P energy: -4.190 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: -19.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -124.626181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.626181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.943691 (E_RNA) where: Base-Base interactions energy: -71.859 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.000 local terms energy: -33.084679 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -7.641 flat angles C4'-P-C4' energy: -8.146 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: -4.308 Dist. restrs. and SS energy: -19.682 (S_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: 261 Temperature: 1.050000 Total energy: -127.343686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.343686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.743686 (E_RNA) where: Base-Base interactions energy: -69.480 where: short stacking energy: -31.898 Base-Backbone interact. energy: -0.353 local terms energy: -35.910806 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -7.468 flat angles P-C4'-P energy: -4.632 tors. eta vs tors. theta energy: -8.327 Dist. restrs. and SS energy: -21.600 (S_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: 261 Temperature: 1.100000 Total energy: -127.728028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.728028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.128028 (E_RNA) where: Base-Base interactions energy: -71.602 where: short stacking energy: -33.729 Base-Backbone interact. energy: -1.183 local terms energy: -33.342991 where: bonds (distance) C4'-P energy: -6.863 bonds (distance) P-C4' energy: -5.649 flat angles C4'-P-C4' energy: -7.808 flat angles P-C4'-P energy: -4.463 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -119.562507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.562507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.962507 (E_RNA) where: Base-Base interactions energy: -62.683 where: short stacking energy: -26.799 Base-Backbone interact. energy: -0.763 local terms energy: -34.516130 where: bonds (distance) C4'-P energy: -6.620 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -6.689 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -113.483369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.483369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.833572 (E_RNA) where: Base-Base interactions energy: -64.383 where: short stacking energy: -27.369 Base-Backbone interact. energy: 0.666 local terms energy: -30.116858 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.301 flat angles P-C4'-P energy: -4.683 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: -19.650 (S_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: 261 Temperature: 1.250000 Total energy: -114.678485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.678485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.078485 (E_RNA) where: Base-Base interactions energy: -63.739 where: short stacking energy: -29.478 Base-Backbone interact. energy: 0.295 local terms energy: -29.633877 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -6.763 flat angles C4'-P-C4' energy: -5.634 flat angles P-C4'-P energy: -2.915 tors. eta vs tors. theta energy: -5.811 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -118.931971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.931971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.331971 (E_RNA) where: Base-Base interactions energy: -66.163 where: short stacking energy: -25.921 Base-Backbone interact. energy: -0.043 local terms energy: -31.125882 where: bonds (distance) C4'-P energy: -6.818 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -4.436 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -114.456485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.456485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.660121 (E_RNA) where: Base-Base interactions energy: -66.043 where: short stacking energy: -27.145 Base-Backbone interact. energy: -0.610 local terms energy: -28.006622 where: bonds (distance) C4'-P energy: -6.594 bonds (distance) P-C4' energy: -5.526 flat angles C4'-P-C4' energy: -7.375 flat angles P-C4'-P energy: -2.217 tors. eta vs tors. theta energy: -6.296 Dist. restrs. and SS energy: -19.796 (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: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -129.338432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.338432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.688978 (E_RNA) where: Base-Base interactions energy: -76.810 where: short stacking energy: -27.040 Base-Backbone interact. energy: -0.006 local terms energy: -32.873225 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -9.377 flat angles P-C4'-P energy: -3.871 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: -19.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -128.916262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.916262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.316262 (E_RNA) where: Base-Base interactions energy: -74.326 where: short stacking energy: -30.272 Base-Backbone interact. energy: -0.002 local terms energy: -32.988163 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -7.106 flat angles P-C4'-P energy: -2.298 tors. eta vs tors. theta energy: -7.096 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -125.558023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.558023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.958023 (E_RNA) where: Base-Base interactions energy: -70.162 where: short stacking energy: -26.833 Base-Backbone interact. energy: -0.397 local terms energy: -33.398635 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -6.497 flat angles P-C4'-P energy: -3.598 tors. eta vs tors. theta energy: -6.818 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -124.216597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.216597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.419611 (E_RNA) where: Base-Base interactions energy: -66.248 where: short stacking energy: -29.073 Base-Backbone interact. energy: -0.907 local terms energy: -37.264675 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -8.796 flat angles C4'-P-C4' energy: -8.343 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: -19.797 (S_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: 262 Temperature: 1.100000 Total energy: -120.983305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.983305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.383305 (E_RNA) where: Base-Base interactions energy: -69.044 where: short stacking energy: -29.683 Base-Backbone interact. energy: -0.003 local terms energy: -30.336557 where: bonds (distance) C4'-P energy: -6.346 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -7.274 flat angles P-C4'-P energy: -4.160 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: -21.600 (S_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: 262 Temperature: 1.150000 Total energy: -121.231065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.231065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.631065 (E_RNA) where: Base-Base interactions energy: -66.628 where: short stacking energy: -28.092 Base-Backbone interact. energy: -1.057 local terms energy: -31.945934 where: bonds (distance) C4'-P energy: -3.797 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -7.962 flat angles P-C4'-P energy: -5.347 tors. eta vs tors. theta energy: -6.629 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -115.915284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.915284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.362982 (E_RNA) where: Base-Base interactions energy: -65.927 where: short stacking energy: -30.814 Base-Backbone interact. energy: 2.267 local terms energy: -32.703772 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -6.925 flat angles C4'-P-C4' energy: -8.008 flat angles P-C4'-P energy: -4.595 tors. eta vs tors. theta energy: -5.509 Dist. restrs. and SS energy: -19.552 (S_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: 262 Temperature: 1.250000 Total energy: -114.226823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.226823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.626823 (E_RNA) where: Base-Base interactions energy: -64.212 where: short stacking energy: -27.970 Base-Backbone interact. energy: 0.462 local terms energy: -28.877060 where: bonds (distance) C4'-P energy: -3.646 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -7.847 flat angles P-C4'-P energy: -3.593 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -116.471140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.471140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.871140 (E_RNA) where: Base-Base interactions energy: -65.786 where: short stacking energy: -28.735 Base-Backbone interact. energy: 0.840 local terms energy: -29.924817 where: bonds (distance) C4'-P energy: -5.481 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -4.658 flat angles P-C4'-P energy: -4.518 tors. eta vs tors. theta energy: -7.248 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -115.753516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.753516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.151553 (E_RNA) where: Base-Base interactions energy: -64.205 where: short stacking energy: -29.469 Base-Backbone interact. energy: -0.001 local terms energy: -31.945830 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -7.820 flat angles C4'-P-C4' energy: -9.028 flat angles P-C4'-P energy: -4.295 tors. eta vs tors. theta energy: -4.191 Dist. restrs. and SS energy: -19.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -128.259737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.259737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.659737 (E_RNA) where: Base-Base interactions energy: -71.253 where: short stacking energy: -30.957 Base-Backbone interact. energy: -0.000 local terms energy: -35.406161 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -7.928 flat angles C4'-P-C4' energy: -8.066 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -124.748139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.748139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.148139 (E_RNA) where: Base-Base interactions energy: -68.677 where: short stacking energy: -31.945 Base-Backbone interact. energy: -0.000 local terms energy: -34.471486 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.260 flat angles C4'-P-C4' energy: -8.261 flat angles P-C4'-P energy: -3.779 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -121.479960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.479960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.879960 (E_RNA) where: Base-Base interactions energy: -68.909 where: short stacking energy: -32.668 Base-Backbone interact. energy: -0.000 local terms energy: -30.970691 where: bonds (distance) C4'-P energy: -4.392 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -6.011 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -7.107 Dist. restrs. and SS energy: -21.600 (S_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: 263 Temperature: 1.050000 Total energy: -122.234874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.234874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.634874 (E_RNA) where: Base-Base interactions energy: -70.255 where: short stacking energy: -31.709 Base-Backbone interact. energy: -0.000 local terms energy: -30.379285 where: bonds (distance) C4'-P energy: -7.049 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -6.762 flat angles P-C4'-P energy: -3.045 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -123.955900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.955900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.355900 (E_RNA) where: Base-Base interactions energy: -66.292 where: short stacking energy: -23.791 Base-Backbone interact. energy: -0.638 local terms energy: -35.425228 where: bonds (distance) C4'-P energy: -7.274 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.046 flat angles P-C4'-P energy: -5.730 tors. eta vs tors. theta energy: -5.974 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -119.641693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.641693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.041693 (E_RNA) where: Base-Base interactions energy: -64.713 where: short stacking energy: -28.598 Base-Backbone interact. energy: -0.353 local terms energy: -32.976360 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -5.475 flat angles C4'-P-C4' energy: -7.224 flat angles P-C4'-P energy: -4.921 tors. eta vs tors. theta energy: -6.853 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -120.684779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.684779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.084779 (E_RNA) where: Base-Base interactions energy: -68.569 where: short stacking energy: -33.006 Base-Backbone interact. energy: -0.007 local terms energy: -30.509320 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -6.396 flat angles P-C4'-P energy: -1.090 tors. eta vs tors. theta energy: -8.269 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -119.288786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.288786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.688786 (E_RNA) where: Base-Base interactions energy: -64.323 where: short stacking energy: -30.123 Base-Backbone interact. energy: 0.488 local terms energy: -33.853978 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -7.128 flat angles C4'-P-C4' energy: -7.261 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -6.464 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -117.850709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.850709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.250709 (E_RNA) where: Base-Base interactions energy: -71.252 where: short stacking energy: -26.167 Base-Backbone interact. energy: -0.000 local terms energy: -24.998249 where: bonds (distance) C4'-P energy: -5.233 bonds (distance) P-C4' energy: -4.001 flat angles C4'-P-C4' energy: -5.837 flat angles P-C4'-P energy: -3.925 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -112.891288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.891288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.128331 (E_RNA) where: Base-Base interactions energy: -65.178 where: short stacking energy: -30.650 Base-Backbone interact. energy: -0.594 local terms energy: -31.355918 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -7.115 flat angles P-C4'-P energy: -4.332 tors. eta vs tors. theta energy: -4.904 Dist. restrs. and SS energy: -15.763 (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: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -129.941605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.941605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.341605 (E_RNA) where: Base-Base interactions energy: -71.543 where: short stacking energy: -33.025 Base-Backbone interact. energy: -0.684 local terms energy: -36.114964 where: bonds (distance) C4'-P energy: -7.414 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -8.273 flat angles P-C4'-P energy: -5.566 tors. eta vs tors. theta energy: -5.740 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -128.719187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.719187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.119187 (E_RNA) where: Base-Base interactions energy: -73.894 where: short stacking energy: -27.488 Base-Backbone interact. energy: -0.000 local terms energy: -33.224782 where: bonds (distance) C4'-P energy: -7.319 bonds (distance) P-C4' energy: -6.442 flat angles C4'-P-C4' energy: -7.490 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -5.563 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -124.513923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.513923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.913923 (E_RNA) where: Base-Base interactions energy: -66.001 where: short stacking energy: -24.460 Base-Backbone interact. energy: -0.850 local terms energy: -36.062637 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -8.194 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: -6.155 Dist. restrs. and SS energy: -21.600 (S_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: 264 Temperature: 1.050000 Total energy: -126.150145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.150145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.550145 (E_RNA) where: Base-Base interactions energy: -70.033 where: short stacking energy: -32.443 Base-Backbone interact. energy: -0.612 local terms energy: -33.904714 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -5.001 flat angles C4'-P-C4' energy: -6.632 flat angles P-C4'-P energy: -5.735 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -123.165967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.165967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.565967 (E_RNA) where: Base-Base interactions energy: -65.801 where: short stacking energy: -31.045 Base-Backbone interact. energy: -0.353 local terms energy: -35.412251 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -8.018 flat angles P-C4'-P energy: -4.620 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -119.146131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.146131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.875388 (E_RNA) where: Base-Base interactions energy: -65.081 where: short stacking energy: -32.564 Base-Backbone interact. energy: -0.006 local terms energy: -34.787531 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -6.837 flat angles C4'-P-C4' energy: -7.352 flat angles P-C4'-P energy: -2.839 tors. eta vs tors. theta energy: -9.435 Dist. restrs. and SS energy: -19.271 (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: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -115.106814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.106814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.506814 (E_RNA) where: Base-Base interactions energy: -66.120 where: short stacking energy: -22.484 Base-Backbone interact. energy: -0.579 local terms energy: -26.807764 where: bonds (distance) C4'-P energy: -5.784 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -6.186 flat angles P-C4'-P energy: -0.667 tors. eta vs tors. theta energy: -7.071 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.250000 Total energy: -113.673031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.673031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.068783 (E_RNA) where: Base-Base interactions energy: -66.535 where: short stacking energy: -31.308 Base-Backbone interact. energy: -0.003 local terms energy: -27.531253 where: bonds (distance) C4'-P energy: -5.174 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -6.527 flat angles P-C4'-P energy: -4.686 tors. eta vs tors. theta energy: -2.948 Dist. restrs. and SS energy: -19.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -116.172679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.172679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.202722 (E_RNA) where: Base-Base interactions energy: -64.482 where: short stacking energy: -24.349 Base-Backbone interact. energy: -1.054 local terms energy: -32.666980 where: bonds (distance) C4'-P energy: -8.399 bonds (distance) P-C4' energy: -6.773 flat angles C4'-P-C4' energy: -7.821 flat angles P-C4'-P energy: -4.469 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: -17.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -113.257795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.257795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.657795 (E_RNA) where: Base-Base interactions energy: -63.870 where: short stacking energy: -22.900 Base-Backbone interact. energy: -0.024 local terms energy: -27.763565 where: bonds (distance) C4'-P energy: -3.974 bonds (distance) P-C4' energy: -8.107 flat angles C4'-P-C4' energy: -7.623 flat angles P-C4'-P energy: -2.363 tors. eta vs tors. theta energy: -5.696 Dist. restrs. and SS energy: -21.600 (S_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: -128.783864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.783864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.183864 (E_RNA) where: Base-Base interactions energy: -68.255 where: short stacking energy: -30.831 Base-Backbone interact. energy: -1.182 local terms energy: -37.747490 where: bonds (distance) C4'-P energy: -8.299 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -8.216 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -7.880 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -122.060331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.060331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.460331 (E_RNA) where: Base-Base interactions energy: -64.259 where: short stacking energy: -25.846 Base-Backbone interact. energy: -0.874 local terms energy: -35.327851 where: bonds (distance) C4'-P energy: -9.368 bonds (distance) P-C4' energy: -5.495 flat angles C4'-P-C4' energy: -7.033 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -7.807 Dist. restrs. and SS energy: -21.600 (S_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: 265 Temperature: 1.000000 Total energy: -122.676839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.676839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.076839 (E_RNA) where: Base-Base interactions energy: -63.412 where: short stacking energy: -32.781 Base-Backbone interact. energy: -0.000 local terms energy: -37.664275 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -7.892 flat angles C4'-P-C4' energy: -9.014 flat angles P-C4'-P energy: -5.351 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -128.320528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.320528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.720528 (E_RNA) where: Base-Base interactions energy: -67.054 where: short stacking energy: -30.850 Base-Backbone interact. energy: -0.179 local terms energy: -39.487655 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.403 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: -21.600 (S_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: 265 Temperature: 1.100000 Total energy: -122.096044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.096044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.496044 (E_RNA) where: Base-Base interactions energy: -69.493 where: short stacking energy: -28.696 Base-Backbone interact. energy: -0.841 local terms energy: -30.161589 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -3.937 flat angles C4'-P-C4' energy: -6.617 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -6.463 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -115.013577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.013577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.413577 (E_RNA) where: Base-Base interactions energy: -65.074 where: short stacking energy: -26.326 Base-Backbone interact. energy: -0.001 local terms energy: -28.338922 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -3.387 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: -5.290 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -119.641105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.641105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.869437 (E_RNA) where: Base-Base interactions energy: -70.114 where: short stacking energy: -29.616 Base-Backbone interact. energy: -0.000 local terms energy: -29.755485 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -6.325 flat angles C4'-P-C4' energy: -7.666 flat angles P-C4'-P energy: -4.182 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: -19.772 (S_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: 265 Temperature: 1.250000 Total energy: -118.768174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.768174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.168174 (E_RNA) where: Base-Base interactions energy: -66.029 where: short stacking energy: -27.903 Base-Backbone interact. energy: -0.004 local terms energy: -31.135502 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.055 flat angles P-C4'-P energy: -2.061 tors. eta vs tors. theta energy: -5.737 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -104.089283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.089283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.394717 (E_RNA) where: Base-Base interactions energy: -62.326 where: short stacking energy: -24.735 Base-Backbone interact. energy: 5.188 local terms energy: -27.256868 where: bonds (distance) C4'-P energy: -7.157 bonds (distance) P-C4' energy: -6.425 flat angles C4'-P-C4' energy: -4.873 flat angles P-C4'-P energy: -2.995 tors. eta vs tors. theta energy: -5.807 Dist. restrs. and SS energy: -19.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -104.558132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.558132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.958132 (E_RNA) where: Base-Base interactions energy: -58.151 where: short stacking energy: -17.609 Base-Backbone interact. energy: -0.089 local terms energy: -24.717675 where: bonds (distance) C4'-P energy: -5.664 bonds (distance) P-C4' energy: -3.681 flat angles C4'-P-C4' energy: -7.416 flat angles P-C4'-P energy: -3.003 tors. eta vs tors. theta energy: -4.953 Dist. restrs. and SS energy: -21.600 (S_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: 266 Temperature: 0.900000 Total energy: -131.642466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.642466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.042466 (E_RNA) where: Base-Base interactions energy: -69.155 where: short stacking energy: -33.573 Base-Backbone interact. energy: -0.122 local terms energy: -40.765663 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -8.917 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -7.548 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -121.890048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.890048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.645358 (E_RNA) where: Base-Base interactions energy: -72.399 where: short stacking energy: -26.496 Base-Backbone interact. energy: -0.081 local terms energy: -32.164910 where: bonds (distance) C4'-P energy: -6.697 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -7.475 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -4.078 Dist. restrs. and SS energy: -17.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -126.175547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.175547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.575547 (E_RNA) where: Base-Base interactions energy: -71.080 where: short stacking energy: -31.972 Base-Backbone interact. energy: -0.449 local terms energy: -33.047391 where: bonds (distance) C4'-P energy: -5.916 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.920 flat angles P-C4'-P energy: -3.512 tors. eta vs tors. theta energy: -7.038 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -123.020037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.020037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.420037 (E_RNA) where: Base-Base interactions energy: -68.252 where: short stacking energy: -32.691 Base-Backbone interact. energy: -0.004 local terms energy: -33.163378 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -8.302 flat angles C4'-P-C4' energy: -7.511 flat angles P-C4'-P energy: -2.746 tors. eta vs tors. theta energy: -6.610 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -122.659295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.659295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.059295 (E_RNA) where: Base-Base interactions energy: -69.850 where: short stacking energy: -34.534 Base-Backbone interact. energy: -0.684 local terms energy: -30.524813 where: bonds (distance) C4'-P energy: -5.664 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -5.694 flat angles P-C4'-P energy: -3.456 tors. eta vs tors. theta energy: -8.444 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -123.047374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.047374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.447374 (E_RNA) where: Base-Base interactions energy: -68.740 where: short stacking energy: -24.671 Base-Backbone interact. energy: -0.754 local terms energy: -31.953369 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.281 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: -21.600 (S_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: 266 Temperature: 1.200000 Total energy: -108.948929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.948929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.334649 (E_RNA) where: Base-Base interactions energy: -63.659 where: short stacking energy: -23.153 Base-Backbone interact. energy: 1.303 local terms energy: -26.978468 where: bonds (distance) C4'-P energy: -2.749 bonds (distance) P-C4' energy: -4.529 flat angles C4'-P-C4' energy: -7.435 flat angles P-C4'-P energy: -6.283 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: -19.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -121.399888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.399888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.799888 (E_RNA) where: Base-Base interactions energy: -63.057 where: short stacking energy: -30.301 Base-Backbone interact. energy: -0.001 local terms energy: -36.741748 where: bonds (distance) C4'-P energy: -7.667 bonds (distance) P-C4' energy: -8.054 flat angles C4'-P-C4' energy: -7.955 flat angles P-C4'-P energy: -5.440 tors. eta vs tors. theta energy: -7.625 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -113.849731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.849731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.249731 (E_RNA) where: Base-Base interactions energy: -65.162 where: short stacking energy: -27.519 Base-Backbone interact. energy: -0.001 local terms energy: -27.087374 where: bonds (distance) C4'-P energy: -3.626 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -7.668 flat angles P-C4'-P energy: -3.679 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -111.677804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.677804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.077804 (E_RNA) where: Base-Base interactions energy: -63.148 where: short stacking energy: -20.035 Base-Backbone interact. energy: 1.447 local terms energy: -28.377148 where: bonds (distance) C4'-P energy: -4.757 bonds (distance) P-C4' energy: -7.815 flat angles C4'-P-C4' energy: -6.766 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -3.654 Dist. restrs. and SS energy: -21.600 (S_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: 267 Temperature: 0.900000 Total energy: -130.489804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.489804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.889804 (E_RNA) where: Base-Base interactions energy: -72.492 where: short stacking energy: -28.325 Base-Backbone interact. energy: -0.486 local terms energy: -35.911457 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -6.907 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -8.802 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -128.690414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.690414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.090414 (E_RNA) where: Base-Base interactions energy: -70.273 where: short stacking energy: -30.382 Base-Backbone interact. energy: -0.000 local terms energy: -36.817578 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -8.635 flat angles P-C4'-P energy: -3.456 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -119.514018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.514018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.914018 (E_RNA) where: Base-Base interactions energy: -62.829 where: short stacking energy: -27.592 Base-Backbone interact. energy: -0.002 local terms energy: -35.082958 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -7.917 flat angles C4'-P-C4' energy: -7.512 flat angles P-C4'-P energy: -4.791 tors. eta vs tors. theta energy: -7.044 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -122.890141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.890141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.250573 (E_RNA) where: Base-Base interactions energy: -67.692 where: short stacking energy: -34.802 Base-Backbone interact. energy: -0.000 local terms energy: -35.558155 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -7.921 flat angles P-C4'-P energy: -3.436 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: -19.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -125.838270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.838270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.238270 (E_RNA) where: Base-Base interactions energy: -72.207 where: short stacking energy: -31.425 Base-Backbone interact. energy: -0.156 local terms energy: -31.875799 where: bonds (distance) C4'-P energy: -4.799 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -5.868 flat angles P-C4'-P energy: -4.209 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -113.027482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.027482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.255253 (E_RNA) where: Base-Base interactions energy: -60.373 where: short stacking energy: -19.065 Base-Backbone interact. energy: -0.013 local terms energy: -32.869210 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -6.243 flat angles P-C4'-P energy: -3.189 tors. eta vs tors. theta energy: -5.809 Dist. restrs. and SS energy: -19.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -117.509840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.509840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.356374 (E_RNA) where: Base-Base interactions energy: -72.025 where: short stacking energy: -29.753 Base-Backbone interact. energy: -0.710 local terms energy: -28.621552 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -4.891 flat angles C4'-P-C4' energy: -5.559 flat angles P-C4'-P energy: -4.880 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: -16.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -116.451086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.451086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.851086 (E_RNA) where: Base-Base interactions energy: -74.802 where: short stacking energy: -23.903 Base-Backbone interact. energy: 0.555 local terms energy: -20.603875 where: bonds (distance) C4'-P energy: -2.909 bonds (distance) P-C4' energy: -5.420 flat angles C4'-P-C4' energy: -6.718 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: -0.602 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -117.839791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.839791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.239791 (E_RNA) where: Base-Base interactions energy: -63.963 where: short stacking energy: -22.801 Base-Backbone interact. energy: -0.088 local terms energy: -32.189361 where: bonds (distance) C4'-P energy: -5.745 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.684 flat angles P-C4'-P energy: -3.742 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -106.686734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.686734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.854767 (E_RNA) where: Base-Base interactions energy: -55.771 where: short stacking energy: -20.210 Base-Backbone interact. energy: -0.001 local terms energy: -33.083488 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -6.684 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: -5.344 Dist. restrs. and SS energy: -17.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -126.516472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.516472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.916472 (E_RNA) where: Base-Base interactions energy: -68.807 where: short stacking energy: -31.710 Base-Backbone interact. energy: -0.009 local terms energy: -36.101078 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -7.443 flat angles P-C4'-P energy: -4.687 tors. eta vs tors. theta energy: -7.065 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -128.508958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.508958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.908958 (E_RNA) where: Base-Base interactions energy: -71.013 where: short stacking energy: -34.688 Base-Backbone interact. energy: -0.807 local terms energy: -35.088573 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -7.435 flat angles C4'-P-C4' energy: -8.038 flat angles P-C4'-P energy: -3.663 tors. eta vs tors. theta energy: -8.931 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -123.847603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.847603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.247603 (E_RNA) where: Base-Base interactions energy: -68.183 where: short stacking energy: -31.940 Base-Backbone interact. energy: -0.003 local terms energy: -34.061809 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -6.540 flat angles C4'-P-C4' energy: -8.372 flat angles P-C4'-P energy: -4.962 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: -21.600 (S_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: 268 Temperature: 1.050000 Total energy: -124.489217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.489217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.889217 (E_RNA) where: Base-Base interactions energy: -64.896 where: short stacking energy: -27.918 Base-Backbone interact. energy: -0.638 local terms energy: -37.355339 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -7.843 flat angles P-C4'-P energy: -4.494 tors. eta vs tors. theta energy: -8.903 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -124.695908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.695908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.095908 (E_RNA) where: Base-Base interactions energy: -69.065 where: short stacking energy: -27.698 Base-Backbone interact. energy: -0.710 local terms energy: -33.320714 where: bonds (distance) C4'-P energy: -5.767 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.737 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -4.979 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -121.535904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.535904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.935904 (E_RNA) where: Base-Base interactions energy: -67.759 where: short stacking energy: -22.989 Base-Backbone interact. energy: -0.004 local terms energy: -32.172715 where: bonds (distance) C4'-P energy: -7.778 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -6.724 flat angles P-C4'-P energy: -5.133 tors. eta vs tors. theta energy: -3.210 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -112.708141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.708141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.941811 (E_RNA) where: Base-Base interactions energy: -59.040 where: short stacking energy: -19.125 Base-Backbone interact. energy: -0.005 local terms energy: -33.897319 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -5.805 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -6.801 Dist. restrs. and SS energy: -19.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -113.275714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.275714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.675714 (E_RNA) where: Base-Base interactions energy: -62.537 where: short stacking energy: -24.957 Base-Backbone interact. energy: -0.907 local terms energy: -28.231045 where: bonds (distance) C4'-P energy: -4.657 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -4.468 flat angles P-C4'-P energy: -4.941 tors. eta vs tors. theta energy: -5.957 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -110.809032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.809032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.157762 (E_RNA) where: Base-Base interactions energy: -57.300 where: short stacking energy: -29.513 Base-Backbone interact. energy: -0.222 local terms energy: -33.635397 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -5.197 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -4.379 Dist. restrs. and SS energy: -19.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -110.464159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.464159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.884580 (E_RNA) where: Base-Base interactions energy: -59.804 where: short stacking energy: -28.086 Base-Backbone interact. energy: 0.362 local terms energy: -33.442167 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -7.618 flat angles P-C4'-P energy: -4.161 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: -17.580 (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: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -123.585438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.585438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.812874 (E_RNA) where: Base-Base interactions energy: -68.337 where: short stacking energy: -31.295 Base-Backbone interact. energy: -0.394 local terms energy: -35.081527 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -7.864 flat angles C4'-P-C4' energy: -9.425 flat angles P-C4'-P energy: -5.051 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: -19.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -128.999345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.999345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.255969 (E_RNA) where: Base-Base interactions energy: -69.426 where: short stacking energy: -30.586 Base-Backbone interact. energy: -0.909 local terms energy: -38.921669 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -6.431 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -8.146 Dist. restrs. and SS energy: -19.743 (S_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: 269 Temperature: 1.000000 Total energy: -120.577977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.577977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.977977 (E_RNA) where: Base-Base interactions energy: -67.656 where: short stacking energy: -28.618 Base-Backbone interact. energy: -0.048 local terms energy: -31.274606 where: bonds (distance) C4'-P energy: -5.709 bonds (distance) P-C4' energy: -8.280 flat angles C4'-P-C4' energy: -9.341 flat angles P-C4'-P energy: -2.335 tors. eta vs tors. theta energy: -5.610 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -126.550410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.550410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.950410 (E_RNA) where: Base-Base interactions energy: -74.147 where: short stacking energy: -32.709 Base-Backbone interact. energy: -0.000 local terms energy: -30.802578 where: bonds (distance) C4'-P energy: -7.157 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -6.130 flat angles P-C4'-P energy: 0.156 tors. eta vs tors. theta energy: -8.802 Dist. restrs. and SS energy: -21.600 (S_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: 269 Temperature: 1.100000 Total energy: -117.384901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.384901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.784901 (E_RNA) where: Base-Base interactions energy: -63.796 where: short stacking energy: -23.944 Base-Backbone interact. energy: -0.244 local terms energy: -31.745250 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -4.318 flat angles C4'-P-C4' energy: -7.276 flat angles P-C4'-P energy: -4.844 tors. eta vs tors. theta energy: -7.276 Dist. restrs. and SS energy: -21.600 (S_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: 269 Temperature: 1.150000 Total energy: -116.254983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.254983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.654983 (E_RNA) where: Base-Base interactions energy: -62.496 where: short stacking energy: -28.939 Base-Backbone interact. energy: -0.001 local terms energy: -32.157972 where: bonds (distance) C4'-P energy: -5.357 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -6.683 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: -21.600 (S_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: 269 Temperature: 1.200000 Total energy: -119.306338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.306338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.706338 (E_RNA) where: Base-Base interactions energy: -67.154 where: short stacking energy: -28.820 Base-Backbone interact. energy: -0.002 local terms energy: -30.550945 where: bonds (distance) C4'-P energy: -5.874 bonds (distance) P-C4' energy: -6.606 flat angles C4'-P-C4' energy: -8.546 flat angles P-C4'-P energy: -2.674 tors. eta vs tors. theta energy: -6.851 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -114.297257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.297257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.996767 (E_RNA) where: Base-Base interactions energy: -62.883 where: short stacking energy: -32.153 Base-Backbone interact. energy: -0.001 local terms energy: -34.113052 where: bonds (distance) C4'-P energy: -6.868 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -7.955 flat angles P-C4'-P energy: -3.001 tors. eta vs tors. theta energy: -9.219 Dist. restrs. and SS energy: -17.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -119.697343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.697343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.097343 (E_RNA) where: Base-Base interactions energy: -61.949 where: short stacking energy: -25.809 Base-Backbone interact. energy: -0.001 local terms energy: -36.147261 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -8.377 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -7.689 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -114.312076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.312076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.712076 (E_RNA) where: Base-Base interactions energy: -62.537 where: short stacking energy: -32.890 Base-Backbone interact. energy: -0.000 local terms energy: -30.174901 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -4.463 flat angles C4'-P-C4' energy: -7.303 flat angles P-C4'-P energy: -4.315 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -124.557670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.557670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.957670 (E_RNA) where: Base-Base interactions energy: -70.463 where: short stacking energy: -30.688 Base-Backbone interact. energy: -0.348 local terms energy: -32.146664 where: bonds (distance) C4'-P energy: -5.439 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -6.981 flat angles P-C4'-P energy: -3.483 tors. eta vs tors. theta energy: -7.377 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -126.335420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.335420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.735420 (E_RNA) where: Base-Base interactions energy: -67.593 where: short stacking energy: -30.338 Base-Backbone interact. energy: -0.003 local terms energy: -37.139750 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -8.743 flat angles P-C4'-P energy: -4.893 tors. eta vs tors. theta energy: -7.704 Dist. restrs. and SS energy: -21.600 (S_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: 270 Temperature: 1.000000 Total energy: -122.459542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.459542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.859542 (E_RNA) where: Base-Base interactions energy: -69.767 where: short stacking energy: -30.169 Base-Backbone interact. energy: -0.011 local terms energy: -31.082322 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -9.133 flat angles P-C4'-P energy: 0.005 tors. eta vs tors. theta energy: -6.067 Dist. restrs. and SS energy: -21.600 (S_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: 270 Temperature: 1.050000 Total energy: -125.316812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.316812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.716812 (E_RNA) where: Base-Base interactions energy: -68.431 where: short stacking energy: -30.474 Base-Backbone interact. energy: -0.000 local terms energy: -35.285999 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -8.112 flat angles C4'-P-C4' energy: -7.934 flat angles P-C4'-P energy: -4.253 tors. eta vs tors. theta energy: -6.198 Dist. restrs. and SS energy: -21.600 (S_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: 270 Temperature: 1.100000 Total energy: -120.752363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.752363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.955771 (E_RNA) where: Base-Base interactions energy: -63.658 where: short stacking energy: -31.882 Base-Backbone interact. energy: -0.000 local terms energy: -37.297821 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -8.495 flat angles P-C4'-P energy: -3.525 tors. eta vs tors. theta energy: -8.294 Dist. restrs. and SS energy: -19.797 (S_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: 270 Temperature: 1.150000 Total energy: -118.612814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.612814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.012814 (E_RNA) where: Base-Base interactions energy: -62.624 where: short stacking energy: -26.891 Base-Backbone interact. energy: -1.417 local terms energy: -32.971719 where: bonds (distance) C4'-P energy: -7.020 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -7.266 flat angles P-C4'-P energy: -4.650 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -120.255742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.255742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.461553 (E_RNA) where: Base-Base interactions energy: -68.888 where: short stacking energy: -32.087 Base-Backbone interact. energy: -0.358 local terms energy: -31.216105 where: bonds (distance) C4'-P energy: -2.997 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -7.381 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -5.129 Dist. restrs. and SS energy: -19.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -118.052291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.052291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.544797 (E_RNA) where: Base-Base interactions energy: -66.639 where: short stacking energy: -32.281 Base-Backbone interact. energy: -0.000 local terms energy: -31.905298 where: bonds (distance) C4'-P energy: -5.705 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.052 flat angles P-C4'-P energy: -2.011 tors. eta vs tors. theta energy: -7.795 Dist. restrs. and SS energy: -19.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -118.516691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.516691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.056102 (E_RNA) where: Base-Base interactions energy: -64.224 where: short stacking energy: -31.378 Base-Backbone interact. energy: -0.001 local terms energy: -36.830834 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.283 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -8.153 Dist. restrs. and SS energy: -17.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -108.061557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.061557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.354285 (E_RNA) where: Base-Base interactions energy: -53.918 where: short stacking energy: -21.212 Base-Backbone interact. energy: -0.000 local terms energy: -34.435755 where: bonds (distance) C4'-P energy: -6.950 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -5.781 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: -19.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -129.741680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.741680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.141680 (E_RNA) where: Base-Base interactions energy: -76.076 where: short stacking energy: -32.219 Base-Backbone interact. energy: 0.124 local terms energy: -32.189655 where: bonds (distance) C4'-P energy: -7.634 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -7.240 flat angles P-C4'-P energy: -4.780 tors. eta vs tors. theta energy: -5.010 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -125.857009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.857009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.052615 (E_RNA) where: Base-Base interactions energy: -67.970 where: short stacking energy: -30.288 Base-Backbone interact. energy: -0.766 local terms energy: -39.316921 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.355 flat angles C4'-P-C4' energy: -7.090 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -8.108 Dist. restrs. and SS energy: -17.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -125.596404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.596404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.996404 (E_RNA) where: Base-Base interactions energy: -69.290 where: short stacking energy: -32.545 Base-Backbone interact. energy: -0.001 local terms energy: -34.705664 where: bonds (distance) C4'-P energy: -8.830 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -4.654 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -6.701 Dist. restrs. and SS energy: -21.600 (S_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: 271 Temperature: 1.050000 Total energy: -123.219424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.219424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.619424 (E_RNA) where: Base-Base interactions energy: -70.624 where: short stacking energy: -23.711 Base-Backbone interact. energy: -0.100 local terms energy: -30.895735 where: bonds (distance) C4'-P energy: -7.414 bonds (distance) P-C4' energy: -6.611 flat angles C4'-P-C4' energy: -6.708 flat angles P-C4'-P energy: -3.615 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: -21.600 (S_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: 271 Temperature: 1.100000 Total energy: -117.646227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.646227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.046227 (E_RNA) where: Base-Base interactions energy: -62.677 where: short stacking energy: -26.547 Base-Backbone interact. energy: -0.165 local terms energy: -33.204376 where: bonds (distance) C4'-P energy: -5.457 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -7.621 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -7.543 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -114.780842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.780842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.000483 (E_RNA) where: Base-Base interactions energy: -64.046 where: short stacking energy: -29.330 Base-Backbone interact. energy: -1.053 local terms energy: -29.901168 where: bonds (distance) C4'-P energy: -5.717 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -9.152 flat angles P-C4'-P energy: -2.612 tors. eta vs tors. theta energy: -4.467 Dist. restrs. and SS energy: -19.780 (S_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: 271 Temperature: 1.200000 Total energy: -122.057656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.057656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.457656 (E_RNA) where: Base-Base interactions energy: -69.803 where: short stacking energy: -30.916 Base-Backbone interact. energy: -0.000 local terms energy: -30.653951 where: bonds (distance) C4'-P energy: -6.113 bonds (distance) P-C4' energy: -5.352 flat angles C4'-P-C4' energy: -6.358 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -6.173 Dist. restrs. and SS energy: -21.600 (S_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: 271 Temperature: 1.250000 Total energy: -112.324637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.324637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.912610 (E_RNA) where: Base-Base interactions energy: -54.035 where: short stacking energy: -27.787 Base-Backbone interact. energy: -0.000 local terms energy: -38.877964 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.267 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -8.418 Dist. restrs. and SS energy: -19.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -113.373502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.373502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.646962 (E_RNA) where: Base-Base interactions energy: -64.293 where: short stacking energy: -28.668 Base-Backbone interact. energy: -0.377 local terms energy: -30.977504 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -5.632 flat angles P-C4'-P energy: -1.768 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: -17.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -106.022976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.022976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.273006 (E_RNA) where: Base-Base interactions energy: -61.907 where: short stacking energy: -23.790 Base-Backbone interact. energy: -0.142 local terms energy: -24.223753 where: bonds (distance) C4'-P energy: -4.681 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -6.193 flat angles P-C4'-P energy: -1.144 tors. eta vs tors. theta energy: -3.369 Dist. restrs. and SS energy: -19.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -128.334502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.334502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.734502 (E_RNA) where: Base-Base interactions energy: -69.593 where: short stacking energy: -33.786 Base-Backbone interact. energy: -0.358 local terms energy: -36.783415 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -8.079 flat angles C4'-P-C4' energy: -8.117 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -127.679885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.679885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.079885 (E_RNA) where: Base-Base interactions energy: -74.259 where: short stacking energy: -29.135 Base-Backbone interact. energy: -0.000 local terms energy: -31.820849 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -7.177 flat angles C4'-P-C4' energy: -8.585 flat angles P-C4'-P energy: -3.241 tors. eta vs tors. theta energy: -5.018 Dist. restrs. and SS energy: -21.600 (S_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: 272 Temperature: 1.000000 Total energy: -127.678038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.678038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.078038 (E_RNA) where: Base-Base interactions energy: -70.774 where: short stacking energy: -28.360 Base-Backbone interact. energy: -0.001 local terms energy: -35.302544 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -7.996 flat angles P-C4'-P energy: -4.819 tors. eta vs tors. theta energy: -7.628 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -120.941497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.941497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.599150 (E_RNA) where: Base-Base interactions energy: -67.709 where: short stacking energy: -33.713 Base-Backbone interact. energy: -0.001 local terms energy: -35.889407 where: bonds (distance) C4'-P energy: -5.736 bonds (distance) P-C4' energy: -7.860 flat angles C4'-P-C4' energy: -8.060 flat angles P-C4'-P energy: -4.925 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: -17.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -126.146315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.146315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.575910 (E_RNA) where: Base-Base interactions energy: -69.596 where: short stacking energy: -32.232 Base-Backbone interact. energy: -0.001 local terms energy: -38.978221 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -8.658 flat angles P-C4'-P energy: -4.420 tors. eta vs tors. theta energy: -8.924 Dist. restrs. and SS energy: -17.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -117.894226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.894226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.204333 (E_RNA) where: Base-Base interactions energy: -68.260 where: short stacking energy: -33.802 Base-Backbone interact. energy: -0.006 local terms energy: -29.938660 where: bonds (distance) C4'-P energy: -5.147 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -5.870 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: -19.690 (S_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: 272 Temperature: 1.200000 Total energy: -114.037033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.037033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.682812 (E_RNA) where: Base-Base interactions energy: -62.064 where: short stacking energy: -30.385 Base-Backbone interact. energy: -0.005 local terms energy: -32.613946 where: bonds (distance) C4'-P energy: -6.914 bonds (distance) P-C4' energy: -6.734 flat angles C4'-P-C4' energy: -7.951 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -5.674 Dist. restrs. and SS energy: -19.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -115.083592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.083592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.449716 (E_RNA) where: Base-Base interactions energy: -65.351 where: short stacking energy: -20.255 Base-Backbone interact. energy: -0.001 local terms energy: -30.098578 where: bonds (distance) C4'-P energy: -3.937 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -6.906 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -5.492 Dist. restrs. and SS energy: -19.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -114.126197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.126197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.526197 (E_RNA) where: Base-Base interactions energy: -69.631 where: short stacking energy: -32.238 Base-Backbone interact. energy: -0.001 local terms energy: -22.893341 where: bonds (distance) C4'-P energy: -4.371 bonds (distance) P-C4' energy: -7.165 flat angles C4'-P-C4' energy: -5.254 flat angles P-C4'-P energy: 0.306 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -109.967085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.967085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.185314 (E_RNA) where: Base-Base interactions energy: -61.078 where: short stacking energy: -31.939 Base-Backbone interact. energy: -0.000 local terms energy: -31.107143 where: bonds (distance) C4'-P energy: -4.909 bonds (distance) P-C4' energy: -6.716 flat angles C4'-P-C4' energy: -7.143 flat angles P-C4'-P energy: -5.863 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: -17.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -127.926793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.926793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.326793 (E_RNA) where: Base-Base interactions energy: -71.637 where: short stacking energy: -27.774 Base-Backbone interact. energy: -0.001 local terms energy: -34.689069 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -6.741 flat angles P-C4'-P energy: -4.744 tors. eta vs tors. theta energy: -7.174 Dist. restrs. and SS energy: -21.600 (S_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: 273 Temperature: 0.950000 Total energy: -123.947404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.947404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.347404 (E_RNA) where: Base-Base interactions energy: -69.241 where: short stacking energy: -30.441 Base-Backbone interact. energy: -0.850 local terms energy: -32.256469 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -6.754 flat angles C4'-P-C4' energy: -6.624 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: -4.927 Dist. restrs. and SS energy: -21.600 (S_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: 273 Temperature: 1.000000 Total energy: -128.798991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.798991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.198991 (E_RNA) where: Base-Base interactions energy: -75.632 where: short stacking energy: -30.414 Base-Backbone interact. energy: 0.386 local terms energy: -31.952374 where: bonds (distance) C4'-P energy: -7.087 bonds (distance) P-C4' energy: -6.275 flat angles C4'-P-C4' energy: -8.670 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -122.255551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.255551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.861375 (E_RNA) where: Base-Base interactions energy: -67.990 where: short stacking energy: -34.527 Base-Backbone interact. energy: -0.002 local terms energy: -36.869187 where: bonds (distance) C4'-P energy: -6.728 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -8.691 flat angles P-C4'-P energy: -3.773 tors. eta vs tors. theta energy: -9.897 Dist. restrs. and SS energy: -17.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -114.260462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.260462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.963943 (E_RNA) where: Base-Base interactions energy: -64.944 where: short stacking energy: -31.461 Base-Backbone interact. energy: -0.001 local terms energy: -30.018907 where: bonds (distance) C4'-P energy: -5.312 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -7.601 flat angles P-C4'-P energy: -1.997 tors. eta vs tors. theta energy: -7.325 Dist. restrs. and SS energy: -19.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -117.055035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.055035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.256913 (E_RNA) where: Base-Base interactions energy: -64.405 where: short stacking energy: -31.769 Base-Backbone interact. energy: -0.000 local terms energy: -32.851042 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -7.431 flat angles C4'-P-C4' energy: -8.779 flat angles P-C4'-P energy: -0.217 tors. eta vs tors. theta energy: -9.396 Dist. restrs. and SS energy: -19.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -115.776761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.776761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.176761 (E_RNA) where: Base-Base interactions energy: -65.717 where: short stacking energy: -25.963 Base-Backbone interact. energy: 0.084 local terms energy: -28.543568 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -6.164 flat angles C4'-P-C4' energy: -7.355 flat angles P-C4'-P energy: -1.566 tors. eta vs tors. theta energy: -5.809 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -116.172696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.172696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.572696 (E_RNA) where: Base-Base interactions energy: -63.137 where: short stacking energy: -23.636 Base-Backbone interact. energy: -0.381 local terms energy: -31.054259 where: bonds (distance) C4'-P energy: -3.912 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -8.116 flat angles P-C4'-P energy: -5.168 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -114.537014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.537014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.773959 (E_RNA) where: Base-Base interactions energy: -65.826 where: short stacking energy: -30.275 Base-Backbone interact. energy: -0.001 local terms energy: -28.947713 where: bonds (distance) C4'-P energy: -5.063 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -5.886 flat angles P-C4'-P energy: -5.110 tors. eta vs tors. theta energy: -4.936 Dist. restrs. and SS energy: -19.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -108.584925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.584925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.984925 (E_RNA) where: Base-Base interactions energy: -59.610 where: short stacking energy: -26.499 Base-Backbone interact. energy: -0.000 local terms energy: -27.374582 where: bonds (distance) C4'-P energy: -5.568 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.304 flat angles P-C4'-P energy: -1.030 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -130.528347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.528347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.928347 (E_RNA) where: Base-Base interactions energy: -71.397 where: short stacking energy: -32.750 Base-Backbone interact. energy: -1.053 local terms energy: -36.477598 where: bonds (distance) C4'-P energy: -7.183 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -7.780 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -8.140 Dist. restrs. and SS energy: -21.600 (S_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: 274 Temperature: 0.950000 Total energy: -126.718584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.718584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.118584 (E_RNA) where: Base-Base interactions energy: -71.246 where: short stacking energy: -29.587 Base-Backbone interact. energy: -0.708 local terms energy: -33.164359 where: bonds (distance) C4'-P energy: -6.235 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -7.613 flat angles P-C4'-P energy: -3.178 tors. eta vs tors. theta energy: -7.019 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -123.127761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.127761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.527761 (E_RNA) where: Base-Base interactions energy: -69.888 where: short stacking energy: -22.120 Base-Backbone interact. energy: -0.023 local terms energy: -31.616982 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -7.269 flat angles P-C4'-P energy: -3.380 tors. eta vs tors. theta energy: -4.763 Dist. restrs. and SS energy: -21.600 (S_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: 274 Temperature: 1.050000 Total energy: -122.043516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.043516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.443516 (E_RNA) where: Base-Base interactions energy: -68.967 where: short stacking energy: -28.869 Base-Backbone interact. energy: -0.973 local terms energy: -30.503755 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -6.453 flat angles C4'-P-C4' energy: -5.829 flat angles P-C4'-P energy: -3.575 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -115.001381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.001381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.401381 (E_RNA) where: Base-Base interactions energy: -65.708 where: short stacking energy: -32.357 Base-Backbone interact. energy: -0.001 local terms energy: -27.692739 where: bonds (distance) C4'-P energy: -6.016 bonds (distance) P-C4' energy: -6.435 flat angles C4'-P-C4' energy: -6.851 flat angles P-C4'-P energy: -4.682 tors. eta vs tors. theta energy: -3.709 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -115.421607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.421607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.654635 (E_RNA) where: Base-Base interactions energy: -61.682 where: short stacking energy: -25.460 Base-Backbone interact. energy: -0.000 local terms energy: -33.972603 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -7.305 flat angles C4'-P-C4' energy: -7.399 flat angles P-C4'-P energy: -5.157 tors. eta vs tors. theta energy: -6.134 Dist. restrs. and SS energy: -19.767 (S_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: 274 Temperature: 1.200000 Total energy: -114.415185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.415185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.815185 (E_RNA) where: Base-Base interactions energy: -65.542 where: short stacking energy: -24.558 Base-Backbone interact. energy: -0.001 local terms energy: -27.271705 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -4.621 flat angles C4'-P-C4' energy: -7.283 flat angles P-C4'-P energy: -1.087 tors. eta vs tors. theta energy: -6.221 Dist. restrs. and SS energy: -21.600 (S_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: 274 Temperature: 1.250000 Total energy: -115.332162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.332162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.732162 (E_RNA) where: Base-Base interactions energy: -70.343 where: short stacking energy: -30.020 Base-Backbone interact. energy: -0.156 local terms energy: -23.233870 where: bonds (distance) C4'-P energy: -5.755 bonds (distance) P-C4' energy: -4.712 flat angles C4'-P-C4' energy: -5.854 flat angles P-C4'-P energy: -0.595 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -114.808079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.808079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.208079 (E_RNA) where: Base-Base interactions energy: -61.244 where: short stacking energy: -24.290 Base-Backbone interact. energy: -0.000 local terms energy: -31.963740 where: bonds (distance) C4'-P energy: -6.214 bonds (distance) P-C4' energy: -7.158 flat angles C4'-P-C4' energy: -8.334 flat angles P-C4'-P energy: -4.325 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -112.123559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.123559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.511841 (E_RNA) where: Base-Base interactions energy: -60.467 where: short stacking energy: -25.280 Base-Backbone interact. energy: -0.005 local terms energy: -34.040455 where: bonds (distance) C4'-P energy: -5.663 bonds (distance) P-C4' energy: -5.705 flat angles C4'-P-C4' energy: -7.317 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -9.290 Dist. restrs. and SS energy: -17.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -127.669755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.669755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.069755 (E_RNA) where: Base-Base interactions energy: -73.221 where: short stacking energy: -25.444 Base-Backbone interact. energy: -1.053 local terms energy: -31.796179 where: bonds (distance) C4'-P energy: -5.472 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -8.263 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: -4.454 Dist. restrs. and SS energy: -21.600 (S_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: 275 Temperature: 0.950000 Total energy: -126.066144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.066144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.466144 (E_RNA) where: Base-Base interactions energy: -65.317 where: short stacking energy: -28.040 Base-Backbone interact. energy: -0.316 local terms energy: -38.832589 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.665 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -7.059 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -121.086236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.086236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.363894 (E_RNA) where: Base-Base interactions energy: -70.865 where: short stacking energy: -18.496 Base-Backbone interact. energy: -0.594 local terms energy: -29.904107 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -4.128 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -3.117 Dist. restrs. and SS energy: -19.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -118.086215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.086215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.827904 (E_RNA) where: Base-Base interactions energy: -64.790 where: short stacking energy: -28.450 Base-Backbone interact. energy: -0.042 local terms energy: -33.995129 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -8.619 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: -19.258 (S_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: 275 Temperature: 1.100000 Total energy: -122.579439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.579439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.827058 (E_RNA) where: Base-Base interactions energy: -62.032 where: short stacking energy: -27.897 Base-Backbone interact. energy: -1.054 local terms energy: -39.741711 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -8.992 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -7.924 Dist. restrs. and SS energy: -19.752 (S_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: 275 Temperature: 1.150000 Total energy: -118.448116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.448116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.547507 (E_RNA) where: Base-Base interactions energy: -65.604 where: short stacking energy: -26.932 Base-Backbone interact. energy: -0.001 local terms energy: -34.942710 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -8.166 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -5.526 Dist. restrs. and SS energy: -17.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -119.232346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.232346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.632346 (E_RNA) where: Base-Base interactions energy: -65.371 where: short stacking energy: -31.542 Base-Backbone interact. energy: -0.506 local terms energy: -31.755303 where: bonds (distance) C4'-P energy: -7.005 bonds (distance) P-C4' energy: -4.611 flat angles C4'-P-C4' energy: -8.953 flat angles P-C4'-P energy: -3.380 tors. eta vs tors. theta energy: -7.807 Dist. restrs. and SS energy: -21.600 (S_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: 275 Temperature: 1.250000 Total energy: -116.744819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.744819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.144819 (E_RNA) where: Base-Base interactions energy: -63.248 where: short stacking energy: -24.635 Base-Backbone interact. energy: -0.060 local terms energy: -31.837431 where: bonds (distance) C4'-P energy: -5.961 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -8.064 flat angles P-C4'-P energy: -2.409 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -107.753877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.753877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.197224 (E_RNA) where: Base-Base interactions energy: -64.421 where: short stacking energy: -20.902 Base-Backbone interact. energy: -0.019 local terms energy: -23.756973 where: bonds (distance) C4'-P energy: -6.132 bonds (distance) P-C4' energy: -5.768 flat angles C4'-P-C4' energy: -4.240 flat angles P-C4'-P energy: -4.532 tors. eta vs tors. theta energy: -3.085 Dist. restrs. and SS energy: -19.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -108.803603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.803603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.252478 (E_RNA) where: Base-Base interactions energy: -65.201 where: short stacking energy: -30.312 Base-Backbone interact. energy: -0.001 local terms energy: -24.051265 where: bonds (distance) C4'-P energy: -6.834 bonds (distance) P-C4' energy: -0.959 flat angles C4'-P-C4' energy: -8.707 flat angles P-C4'-P energy: -0.960 tors. eta vs tors. theta energy: -6.591 Dist. restrs. and SS energy: -19.551 (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: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -127.711876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.711876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.111876 (E_RNA) where: Base-Base interactions energy: -72.626 where: short stacking energy: -31.630 Base-Backbone interact. energy: 0.106 local terms energy: -33.592032 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -7.544 flat angles C4'-P-C4' energy: -5.359 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: -21.600 (S_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: 276 Temperature: 0.950000 Total energy: -125.801718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.801718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.201718 (E_RNA) where: Base-Base interactions energy: -73.354 where: short stacking energy: -33.044 Base-Backbone interact. energy: -0.041 local terms energy: -30.806371 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.701 flat angles P-C4'-P energy: -0.334 tors. eta vs tors. theta energy: -6.475 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -117.780441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.780441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.896160 (E_RNA) where: Base-Base interactions energy: -75.687 where: short stacking energy: -23.057 Base-Backbone interact. energy: -0.216 local terms energy: -24.993370 where: bonds (distance) C4'-P energy: -5.870 bonds (distance) P-C4' energy: -6.696 flat angles C4'-P-C4' energy: -3.318 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -3.684 Dist. restrs. and SS energy: -16.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -124.863863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.863863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.263863 (E_RNA) where: Base-Base interactions energy: -71.831 where: short stacking energy: -32.429 Base-Backbone interact. energy: -0.000 local terms energy: -31.432769 where: bonds (distance) C4'-P energy: -3.850 bonds (distance) P-C4' energy: -5.039 flat angles C4'-P-C4' energy: -8.948 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -6.979 Dist. restrs. and SS energy: -21.600 (S_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: 276 Temperature: 1.100000 Total energy: -123.084069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.084069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.484069 (E_RNA) where: Base-Base interactions energy: -64.912 where: short stacking energy: -27.096 Base-Backbone interact. energy: -0.610 local terms energy: -35.961806 where: bonds (distance) C4'-P energy: -6.867 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.635 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: -21.600 (S_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: 276 Temperature: 1.150000 Total energy: -117.662642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.662642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.062642 (E_RNA) where: Base-Base interactions energy: -64.130 where: short stacking energy: -29.263 Base-Backbone interact. energy: 0.565 local terms energy: -32.497706 where: bonds (distance) C4'-P energy: -7.696 bonds (distance) P-C4' energy: -5.005 flat angles C4'-P-C4' energy: -6.813 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: -21.600 (S_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: 276 Temperature: 1.200000 Total energy: -114.202052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.202052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.443641 (E_RNA) where: Base-Base interactions energy: -63.001 where: short stacking energy: -28.267 Base-Backbone interact. energy: -0.493 local terms energy: -30.949996 where: bonds (distance) C4'-P energy: -7.555 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.454 flat angles P-C4'-P energy: -3.758 tors. eta vs tors. theta energy: -3.547 Dist. restrs. and SS energy: -19.758 (S_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: 276 Temperature: 1.250000 Total energy: -115.363086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.363086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.585312 (E_RNA) where: Base-Base interactions energy: -67.127 where: short stacking energy: -23.993 Base-Backbone interact. energy: -0.387 local terms energy: -30.071961 where: bonds (distance) C4'-P energy: -6.843 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -7.842 flat angles P-C4'-P energy: -3.520 tors. eta vs tors. theta energy: -4.154 Dist. restrs. and SS energy: -17.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -111.758898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.758898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.071172 (E_RNA) where: Base-Base interactions energy: -62.523 where: short stacking energy: -26.725 Base-Backbone interact. energy: 0.544 local terms energy: -30.092209 where: bonds (distance) C4'-P energy: -6.338 bonds (distance) P-C4' energy: -7.598 flat angles C4'-P-C4' energy: -7.515 flat angles P-C4'-P energy: -3.091 tors. eta vs tors. theta energy: -5.550 Dist. restrs. and SS energy: -19.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -112.018062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.018062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.418062 (E_RNA) where: Base-Base interactions energy: -63.438 where: short stacking energy: -27.303 Base-Backbone interact. energy: -0.281 local terms energy: -26.698807 where: bonds (distance) C4'-P energy: -4.780 bonds (distance) P-C4' energy: -6.022 flat angles C4'-P-C4' energy: -6.964 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -129.376863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.376863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.776863 (E_RNA) where: Base-Base interactions energy: -71.121 where: short stacking energy: -25.574 Base-Backbone interact. energy: -1.081 local terms energy: -35.574632 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.069 flat angles C4'-P-C4' energy: -7.603 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -127.017988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.017988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.417988 (E_RNA) where: Base-Base interactions energy: -67.417 where: short stacking energy: -32.019 Base-Backbone interact. energy: -0.610 local terms energy: -37.391857 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.657 flat angles P-C4'-P energy: -4.563 tors. eta vs tors. theta energy: -8.088 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -125.278624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.278624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.487049 (E_RNA) where: Base-Base interactions energy: -75.184 where: short stacking energy: -30.701 Base-Backbone interact. energy: -0.919 local terms energy: -29.383667 where: bonds (distance) C4'-P energy: -7.832 bonds (distance) P-C4' energy: -4.603 flat angles C4'-P-C4' energy: -5.784 flat angles P-C4'-P energy: -3.220 tors. eta vs tors. theta energy: -7.945 Dist. restrs. and SS energy: -19.792 (S_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: 277 Temperature: 1.050000 Total energy: -125.399770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.399770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.799770 (E_RNA) where: Base-Base interactions energy: -74.125 where: short stacking energy: -31.467 Base-Backbone interact. energy: -0.041 local terms energy: -29.632934 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -6.264 flat angles P-C4'-P energy: -3.147 tors. eta vs tors. theta energy: -4.361 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -119.245285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.245285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.475443 (E_RNA) where: Base-Base interactions energy: -75.623 where: short stacking energy: -23.706 Base-Backbone interact. energy: 0.234 local terms energy: -24.085785 where: bonds (distance) C4'-P energy: -6.167 bonds (distance) P-C4' energy: -4.464 flat angles C4'-P-C4' energy: -6.747 flat angles P-C4'-P energy: -4.141 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: -19.770 (S_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: 277 Temperature: 1.150000 Total energy: -122.260137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.260137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.660137 (E_RNA) where: Base-Base interactions energy: -66.084 where: short stacking energy: -30.751 Base-Backbone interact. energy: -0.866 local terms energy: -33.710914 where: bonds (distance) C4'-P energy: -7.522 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -8.638 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -115.497321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.497321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.897321 (E_RNA) where: Base-Base interactions energy: -63.457 where: short stacking energy: -27.514 Base-Backbone interact. energy: -0.907 local terms energy: -29.533617 where: bonds (distance) C4'-P energy: -5.353 bonds (distance) P-C4' energy: -5.938 flat angles C4'-P-C4' energy: -7.948 flat angles P-C4'-P energy: -3.950 tors. eta vs tors. theta energy: -6.344 Dist. restrs. and SS energy: -21.600 (S_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: 277 Temperature: 1.250000 Total energy: -113.382305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.382305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.463771 (E_RNA) where: Base-Base interactions energy: -71.304 where: short stacking energy: -21.584 Base-Backbone interact. energy: -0.069 local terms energy: -25.091134 where: bonds (distance) C4'-P energy: -2.219 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.518 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -1.480 Dist. restrs. and SS energy: -16.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -104.322561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.322561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.722561 (E_RNA) where: Base-Base interactions energy: -57.654 where: short stacking energy: -22.455 Base-Backbone interact. energy: -0.934 local terms energy: -24.135050 where: bonds (distance) C4'-P energy: -5.121 bonds (distance) P-C4' energy: -7.058 flat angles C4'-P-C4' energy: -6.363 flat angles P-C4'-P energy: -1.264 tors. eta vs tors. theta energy: -4.329 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -108.220191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.220191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.620191 (E_RNA) where: Base-Base interactions energy: -57.939 where: short stacking energy: -25.407 Base-Backbone interact. energy: -1.021 local terms energy: -27.660123 where: bonds (distance) C4'-P energy: -2.057 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -6.978 flat angles P-C4'-P energy: -4.270 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -127.322527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.322527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.722527 (E_RNA) where: Base-Base interactions energy: -73.967 where: short stacking energy: -28.562 Base-Backbone interact. energy: -0.633 local terms energy: -31.122558 where: bonds (distance) C4'-P energy: -5.766 bonds (distance) P-C4' energy: -7.489 flat angles C4'-P-C4' energy: -8.958 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: -4.037 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -125.891619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.891619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.291619 (E_RNA) where: Base-Base interactions energy: -67.527 where: short stacking energy: -32.146 Base-Backbone interact. energy: -0.041 local terms energy: -36.723907 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -7.491 flat angles P-C4'-P energy: -4.075 tors. eta vs tors. theta energy: -8.617 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -126.758835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.758835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.158835 (E_RNA) where: Base-Base interactions energy: -65.782 where: short stacking energy: -28.811 Base-Backbone interact. energy: -0.000 local terms energy: -39.375940 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.447 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -9.379 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -118.925323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.925323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.325323 (E_RNA) where: Base-Base interactions energy: -61.049 where: short stacking energy: -27.475 Base-Backbone interact. energy: -0.000 local terms energy: -36.276574 where: bonds (distance) C4'-P energy: -5.332 bonds (distance) P-C4' energy: -8.086 flat angles C4'-P-C4' energy: -8.952 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -6.278 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -124.926151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.926151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.326151 (E_RNA) where: Base-Base interactions energy: -68.609 where: short stacking energy: -25.200 Base-Backbone interact. energy: -0.001 local terms energy: -34.715712 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -5.346 flat angles C4'-P-C4' energy: -7.964 flat angles P-C4'-P energy: -6.209 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -114.174672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.174672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.574672 (E_RNA) where: Base-Base interactions energy: -61.866 where: short stacking energy: -23.141 Base-Backbone interact. energy: -0.821 local terms energy: -29.887086 where: bonds (distance) C4'-P energy: -5.067 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -6.381 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -3.225 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -107.908171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.908171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.047850 (E_RNA) where: Base-Base interactions energy: -63.482 where: short stacking energy: -28.503 Base-Backbone interact. energy: -0.001 local terms energy: -28.564376 where: bonds (distance) C4'-P energy: -8.937 bonds (distance) P-C4' energy: -4.593 flat angles C4'-P-C4' energy: -6.283 flat angles P-C4'-P energy: -3.931 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: -15.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -110.877739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.877739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.104447 (E_RNA) where: Base-Base interactions energy: -62.907 where: short stacking energy: -26.742 Base-Backbone interact. energy: -0.001 local terms energy: -28.196249 where: bonds (distance) C4'-P energy: -5.444 bonds (distance) P-C4' energy: -5.509 flat angles C4'-P-C4' energy: -6.980 flat angles P-C4'-P energy: -1.532 tors. eta vs tors. theta energy: -8.732 Dist. restrs. and SS energy: -19.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -120.080508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.080508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.282990 (E_RNA) where: Base-Base interactions energy: -67.480 where: short stacking energy: -29.411 Base-Backbone interact. energy: -0.002 local terms energy: -32.800709 where: bonds (distance) C4'-P energy: -5.224 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -5.116 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -9.087 Dist. restrs. and SS energy: -19.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -116.637574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.637574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.037574 (E_RNA) where: Base-Base interactions energy: -63.013 where: short stacking energy: -26.945 Base-Backbone interact. energy: -0.922 local terms energy: -31.103153 where: bonds (distance) C4'-P energy: -5.013 bonds (distance) P-C4' energy: -8.281 flat angles C4'-P-C4' energy: -7.014 flat angles P-C4'-P energy: -5.581 tors. eta vs tors. theta energy: -5.214 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -128.740882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.740882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.140882 (E_RNA) where: Base-Base interactions energy: -69.165 where: short stacking energy: -31.132 Base-Backbone interact. energy: -1.181 local terms energy: -36.795067 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -8.718 flat angles P-C4'-P energy: -5.128 tors. eta vs tors. theta energy: -7.621 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -127.036674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.036674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.436674 (E_RNA) where: Base-Base interactions energy: -69.501 where: short stacking energy: -32.472 Base-Backbone interact. energy: -0.963 local terms energy: -34.973095 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -6.054 flat angles C4'-P-C4' energy: -8.515 flat angles P-C4'-P energy: -5.001 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -122.982031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.982031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.407383 (E_RNA) where: Base-Base interactions energy: -69.904 where: short stacking energy: -38.632 Base-Backbone interact. energy: -0.000 local terms energy: -35.503582 where: bonds (distance) C4'-P energy: -7.253 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -7.543 flat angles P-C4'-P energy: -3.327 tors. eta vs tors. theta energy: -8.529 Dist. restrs. and SS energy: -17.575 (S_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: 279 Temperature: 1.050000 Total energy: -123.670863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.670863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.070863 (E_RNA) where: Base-Base interactions energy: -72.778 where: short stacking energy: -33.586 Base-Backbone interact. energy: -0.000 local terms energy: -29.292313 where: bonds (distance) C4'-P energy: -7.005 bonds (distance) P-C4' energy: -7.270 flat angles C4'-P-C4' energy: -7.269 flat angles P-C4'-P energy: -1.058 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.100000 Total energy: -121.945357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.945357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.153980 (E_RNA) where: Base-Base interactions energy: -70.771 where: short stacking energy: -34.869 Base-Backbone interact. energy: -1.139 local terms energy: -32.243633 where: bonds (distance) C4'-P energy: -5.171 bonds (distance) P-C4' energy: -7.023 flat angles C4'-P-C4' energy: -8.059 flat angles P-C4'-P energy: -3.573 tors. eta vs tors. theta energy: -8.418 Dist. restrs. and SS energy: -17.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -121.124934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.124934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.524934 (E_RNA) where: Base-Base interactions energy: -74.381 where: short stacking energy: -20.775 Base-Backbone interact. energy: -0.231 local terms energy: -24.913116 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -4.788 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -0.085 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -117.536009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.536009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.936009 (E_RNA) where: Base-Base interactions energy: -66.634 where: short stacking energy: -23.757 Base-Backbone interact. energy: -0.005 local terms energy: -29.297372 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -4.476 flat angles P-C4'-P energy: -3.975 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: -21.600 (S_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: 279 Temperature: 1.250000 Total energy: -117.080548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.080548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.480548 (E_RNA) where: Base-Base interactions energy: -64.429 where: short stacking energy: -21.158 Base-Backbone interact. energy: -0.318 local terms energy: -30.733723 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.206 flat angles P-C4'-P energy: -4.308 tors. eta vs tors. theta energy: -3.446 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -113.549579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.549579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.949579 (E_RNA) where: Base-Base interactions energy: -68.465 where: short stacking energy: -29.064 Base-Backbone interact. energy: -0.000 local terms energy: -23.484664 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -0.608 flat angles C4'-P-C4' energy: -5.113 flat angles P-C4'-P energy: -2.521 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -111.644558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.644558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.044558 (E_RNA) where: Base-Base interactions energy: -62.420 where: short stacking energy: -24.780 Base-Backbone interact. energy: -0.045 local terms energy: -27.578868 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -4.854 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: -1.608 tors. eta vs tors. theta energy: -4.951 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -128.474936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.474936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.874936 (E_RNA) where: Base-Base interactions energy: -68.657 where: short stacking energy: -29.817 Base-Backbone interact. energy: -0.610 local terms energy: -37.608307 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -8.823 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -125.605741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.605741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.005741 (E_RNA) where: Base-Base interactions energy: -67.227 where: short stacking energy: -32.681 Base-Backbone interact. energy: -0.044 local terms energy: -36.734846 where: bonds (distance) C4'-P energy: -7.129 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -8.686 flat angles P-C4'-P energy: -4.522 tors. eta vs tors. theta energy: -8.831 Dist. restrs. and SS energy: -21.600 (S_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: 1.000000 Total energy: -130.816085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.816085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.216085 (E_RNA) where: Base-Base interactions energy: -72.664 where: short stacking energy: -31.036 Base-Backbone interact. energy: -0.000 local terms energy: -36.552066 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -8.110 flat angles C4'-P-C4' energy: -7.522 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -121.389950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.389950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.683337 (E_RNA) where: Base-Base interactions energy: -70.138 where: short stacking energy: -30.072 Base-Backbone interact. energy: -0.036 local terms energy: -31.509345 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -7.511 flat angles C4'-P-C4' energy: -5.275 flat angles P-C4'-P energy: -4.901 tors. eta vs tors. theta energy: -5.613 Dist. restrs. and SS energy: -19.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -122.251031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.251031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.740216 (E_RNA) where: Base-Base interactions energy: -77.143 where: short stacking energy: -20.440 Base-Backbone interact. energy: -0.088 local terms energy: -29.509392 where: bonds (distance) C4'-P energy: -6.499 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -6.919 flat angles P-C4'-P energy: -4.647 tors. eta vs tors. theta energy: -2.382 Dist. restrs. and SS energy: -15.511 (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: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -120.211270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.211270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.611270 (E_RNA) where: Base-Base interactions energy: -64.107 where: short stacking energy: -26.725 Base-Backbone interact. energy: -0.001 local terms energy: -34.502882 where: bonds (distance) C4'-P energy: -5.833 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -8.671 flat angles P-C4'-P energy: -5.220 tors. eta vs tors. theta energy: -5.657 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -123.706067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.706067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.106067 (E_RNA) where: Base-Base interactions energy: -70.269 where: short stacking energy: -34.930 Base-Backbone interact. energy: 0.062 local terms energy: -31.899004 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -6.957 flat angles P-C4'-P energy: -0.492 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -110.544363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.544363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.776132 (E_RNA) where: Base-Base interactions energy: -64.500 where: short stacking energy: -27.649 Base-Backbone interact. energy: -0.001 local terms energy: -26.275306 where: bonds (distance) C4'-P energy: -4.116 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -6.140 flat angles P-C4'-P energy: -3.559 tors. eta vs tors. theta energy: -5.152 Dist. restrs. and SS energy: -19.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -114.854807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.854807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.971082 (E_RNA) where: Base-Base interactions energy: -61.215 where: short stacking energy: -31.720 Base-Backbone interact. energy: -1.083 local terms energy: -34.673593 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -8.091 flat angles C4'-P-C4' energy: -7.112 flat angles P-C4'-P energy: -4.526 tors. eta vs tors. theta energy: -8.334 Dist. restrs. and SS energy: -17.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -117.822231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.822231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.183204 (E_RNA) where: Base-Base interactions energy: -63.693 where: short stacking energy: -32.080 Base-Backbone interact. energy: -0.000 local terms energy: -36.490025 where: bonds (distance) C4'-P energy: -6.300 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -8.423 flat angles P-C4'-P energy: -3.468 tors. eta vs tors. theta energy: -9.463 Dist. restrs. and SS energy: -17.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -127.890840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.890840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.290840 (E_RNA) where: Base-Base interactions energy: -71.500 where: short stacking energy: -33.180 Base-Backbone interact. energy: -0.634 local terms energy: -34.156214 where: bonds (distance) C4'-P energy: -6.822 bonds (distance) P-C4' energy: -8.337 flat angles C4'-P-C4' energy: -6.711 flat angles P-C4'-P energy: -3.712 tors. eta vs tors. theta energy: -8.574 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -127.998445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.998445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.398445 (E_RNA) where: Base-Base interactions energy: -73.953 where: short stacking energy: -31.516 Base-Backbone interact. energy: -0.000 local terms energy: -32.445876 where: bonds (distance) C4'-P energy: -5.481 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -7.232 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: -21.600 (S_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: 1.000000 Total energy: -128.564615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.564615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.964615 (E_RNA) where: Base-Base interactions energy: -76.352 where: short stacking energy: -21.503 Base-Backbone interact. energy: 0.340 local terms energy: -30.952657 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -6.377 flat angles P-C4'-P energy: -4.380 tors. eta vs tors. theta energy: -3.971 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -103.115029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.115029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.342441 (E_RNA) where: Base-Base interactions energy: -55.432 where: short stacking energy: -22.714 Base-Backbone interact. energy: -0.111 local terms energy: -27.799443 where: bonds (distance) C4'-P energy: -8.304 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -5.985 flat angles P-C4'-P energy: -1.944 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: -19.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -118.384494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.384494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.784494 (E_RNA) where: Base-Base interactions energy: -63.891 where: short stacking energy: -28.318 Base-Backbone interact. energy: -0.001 local terms energy: -32.892405 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -7.593 flat angles P-C4'-P energy: -1.448 tors. eta vs tors. theta energy: -7.923 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -118.920094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.920094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.320094 (E_RNA) where: Base-Base interactions energy: -64.697 where: short stacking energy: -28.690 Base-Backbone interact. energy: 0.079 local terms energy: -32.702267 where: bonds (distance) C4'-P energy: -6.175 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -8.391 flat angles P-C4'-P energy: -2.993 tors. eta vs tors. theta energy: -7.426 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -120.987583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.987583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.387583 (E_RNA) where: Base-Base interactions energy: -65.988 where: short stacking energy: -28.373 Base-Backbone interact. energy: -0.575 local terms energy: -32.824678 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -8.040 flat angles P-C4'-P energy: -2.622 tors. eta vs tors. theta energy: -6.329 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -113.474320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.474320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.777392 (E_RNA) where: Base-Base interactions energy: -61.492 where: short stacking energy: -26.866 Base-Backbone interact. energy: -0.002 local terms energy: -32.283672 where: bonds (distance) C4'-P energy: -7.957 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.533 flat angles P-C4'-P energy: -2.530 tors. eta vs tors. theta energy: -4.923 Dist. restrs. and SS energy: -19.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -111.190253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.190253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.586174 (E_RNA) where: Base-Base interactions energy: -63.705 where: short stacking energy: -29.427 Base-Backbone interact. energy: -0.065 local terms energy: -29.816736 where: bonds (distance) C4'-P energy: -5.449 bonds (distance) P-C4' energy: -6.122 flat angles C4'-P-C4' energy: -6.550 flat angles P-C4'-P energy: -4.186 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: -17.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -115.475135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.475135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.875135 (E_RNA) where: Base-Base interactions energy: -61.957 where: short stacking energy: -22.885 Base-Backbone interact. energy: -0.480 local terms energy: -31.438465 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -6.734 flat angles C4'-P-C4' energy: -8.582 flat angles P-C4'-P energy: -1.045 tors. eta vs tors. theta energy: -6.172 Dist. restrs. and SS energy: -21.600 (S_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: -129.805423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.805423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.205423 (E_RNA) where: Base-Base interactions energy: -73.858 where: short stacking energy: -31.730 Base-Backbone interact. energy: -0.290 local terms energy: -34.057002 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -8.457 flat angles C4'-P-C4' energy: -6.336 flat angles P-C4'-P energy: -3.456 tors. eta vs tors. theta energy: -7.892 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -127.741540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.741540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.141540 (E_RNA) where: Base-Base interactions energy: -70.388 where: short stacking energy: -32.046 Base-Backbone interact. energy: -0.001 local terms energy: -35.753316 where: bonds (distance) C4'-P energy: -7.179 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -7.749 flat angles P-C4'-P energy: -2.042 tors. eta vs tors. theta energy: -8.966 Dist. restrs. and SS energy: -21.600 (S_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: 1.000000 Total energy: -123.403842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.403842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.717078 (E_RNA) where: Base-Base interactions energy: -78.059 where: short stacking energy: -22.492 Base-Backbone interact. energy: -0.132 local terms energy: -27.526081 where: bonds (distance) C4'-P energy: -5.853 bonds (distance) P-C4' energy: -8.075 flat angles C4'-P-C4' energy: -6.463 flat angles P-C4'-P energy: -2.666 tors. eta vs tors. theta energy: -4.469 Dist. restrs. and SS energy: -17.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -108.116788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.116788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.321075 (E_RNA) where: Base-Base interactions energy: -58.589 where: short stacking energy: -23.927 Base-Backbone interact. energy: -0.012 local terms energy: -29.720098 where: bonds (distance) C4'-P energy: -7.927 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -5.841 flat angles P-C4'-P energy: -3.479 tors. eta vs tors. theta energy: -3.808 Dist. restrs. and SS energy: -19.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -122.447522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.447522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.847522 (E_RNA) where: Base-Base interactions energy: -66.399 where: short stacking energy: -28.375 Base-Backbone interact. energy: -1.053 local terms energy: -33.395786 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -7.406 flat angles P-C4'-P energy: -5.072 tors. eta vs tors. theta energy: -5.997 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -122.508180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.508180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.908180 (E_RNA) where: Base-Base interactions energy: -71.278 where: short stacking energy: -25.518 Base-Backbone interact. energy: -0.002 local terms energy: -29.627954 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -4.653 flat angles C4'-P-C4' energy: -5.947 flat angles P-C4'-P energy: -3.568 tors. eta vs tors. theta energy: -8.112 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -118.453861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.453861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.853861 (E_RNA) where: Base-Base interactions energy: -67.192 where: short stacking energy: -28.458 Base-Backbone interact. energy: -0.001 local terms energy: -29.660823 where: bonds (distance) C4'-P energy: -6.831 bonds (distance) P-C4' energy: -7.757 flat angles C4'-P-C4' energy: -7.059 flat angles P-C4'-P energy: -2.994 tors. eta vs tors. theta energy: -5.020 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -118.875423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.875423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.275423 (E_RNA) where: Base-Base interactions energy: -66.803 where: short stacking energy: -26.881 Base-Backbone interact. energy: -0.002 local terms energy: -30.470680 where: bonds (distance) C4'-P energy: -6.777 bonds (distance) P-C4' energy: -6.392 flat angles C4'-P-C4' energy: -7.889 flat angles P-C4'-P energy: -3.193 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -113.011507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.011507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.245153 (E_RNA) where: Base-Base interactions energy: -62.611 where: short stacking energy: -20.628 Base-Backbone interact. energy: -0.005 local terms energy: -30.629098 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -8.233 flat angles P-C4'-P energy: -4.502 tors. eta vs tors. theta energy: -1.749 Dist. restrs. and SS energy: -19.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -109.489200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.489200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.614421 (E_RNA) where: Base-Base interactions energy: -64.486 where: short stacking energy: -29.478 Base-Backbone interact. energy: -0.003 local terms energy: -27.124862 where: bonds (distance) C4'-P energy: -6.474 bonds (distance) P-C4' energy: -2.701 flat angles C4'-P-C4' energy: -6.822 flat angles P-C4'-P energy: -4.585 tors. eta vs tors. theta energy: -6.543 Dist. restrs. and SS energy: -17.875 (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: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -128.612624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.612624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.012624 (E_RNA) where: Base-Base interactions energy: -71.159 where: short stacking energy: -30.618 Base-Backbone interact. energy: -0.002 local terms energy: -35.851397 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -7.550 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -7.767 Dist. restrs. and SS energy: -21.600 (S_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: 0.950000 Total energy: -127.172371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.172371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.748690 (E_RNA) where: Base-Base interactions energy: -69.298 where: short stacking energy: -32.215 Base-Backbone interact. energy: -0.000 local terms energy: -38.450091 where: bonds (distance) C4'-P energy: -6.842 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -7.995 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: -19.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -120.647305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.647305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.047305 (E_RNA) where: Base-Base interactions energy: -69.972 where: short stacking energy: -27.504 Base-Backbone interact. energy: -0.001 local terms energy: -29.075043 where: bonds (distance) C4'-P energy: -5.973 bonds (distance) P-C4' energy: -8.103 flat angles C4'-P-C4' energy: -6.006 flat angles P-C4'-P energy: -3.473 tors. eta vs tors. theta energy: -5.520 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -125.681146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.681146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.868396 (E_RNA) where: Base-Base interactions energy: -74.755 where: short stacking energy: -21.639 Base-Backbone interact. energy: -0.059 local terms energy: -33.054090 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -6.838 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: -4.671 Dist. restrs. and SS energy: -17.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -103.049373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.049373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.449373 (E_RNA) where: Base-Base interactions energy: -63.030 where: short stacking energy: -19.968 Base-Backbone interact. energy: -0.150 local terms energy: -18.269295 where: bonds (distance) C4'-P energy: -2.128 bonds (distance) P-C4' energy: -4.607 flat angles C4'-P-C4' energy: -5.655 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -0.146 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -120.760696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.760696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.963397 (E_RNA) where: Base-Base interactions energy: -71.046 where: short stacking energy: -25.819 Base-Backbone interact. energy: -0.041 local terms energy: -29.876730 where: bonds (distance) C4'-P energy: -6.263 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -7.471 flat angles P-C4'-P energy: -2.545 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: -19.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -118.013285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.013285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.413285 (E_RNA) where: Base-Base interactions energy: -63.882 where: short stacking energy: -28.775 Base-Backbone interact. energy: -0.001 local terms energy: -32.530316 where: bonds (distance) C4'-P energy: -6.612 bonds (distance) P-C4' energy: -6.960 flat angles C4'-P-C4' energy: -8.179 flat angles P-C4'-P energy: -2.694 tors. eta vs tors. theta energy: -8.086 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -116.525409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.525409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.925409 (E_RNA) where: Base-Base interactions energy: -62.834 where: short stacking energy: -27.518 Base-Backbone interact. energy: -0.000 local terms energy: -32.091755 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -6.808 flat angles P-C4'-P energy: -4.046 tors. eta vs tors. theta energy: -5.629 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -117.260370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.260370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.660370 (E_RNA) where: Base-Base interactions energy: -65.845 where: short stacking energy: -27.933 Base-Backbone interact. energy: -0.000 local terms energy: -29.815249 where: bonds (distance) C4'-P energy: -4.550 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -7.072 flat angles P-C4'-P energy: -3.143 tors. eta vs tors. theta energy: -6.481 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -117.720766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.720766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.903358 (E_RNA) where: Base-Base interactions energy: -66.026 where: short stacking energy: -18.697 Base-Backbone interact. energy: -0.005 local terms energy: -33.872598 where: bonds (distance) C4'-P energy: -6.089 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.684 flat angles P-C4'-P energy: -5.383 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: -17.817 (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: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -129.160912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.160912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.560912 (E_RNA) where: Base-Base interactions energy: -69.376 where: short stacking energy: -24.283 Base-Backbone interact. energy: -0.383 local terms energy: -37.802129 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -5.877 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: -8.454 Dist. restrs. and SS energy: -21.600 (S_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: 0.950000 Total energy: -124.707372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.707372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.107372 (E_RNA) where: Base-Base interactions energy: -68.387 where: short stacking energy: -31.140 Base-Backbone interact. energy: -0.296 local terms energy: -34.424371 where: bonds (distance) C4'-P energy: -7.488 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.756 flat angles P-C4'-P energy: -5.104 tors. eta vs tors. theta energy: -5.676 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -124.410990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.410990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.810990 (E_RNA) where: Base-Base interactions energy: -66.505 where: short stacking energy: -27.449 Base-Backbone interact. energy: -1.063 local terms energy: -35.243301 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -6.603 flat angles C4'-P-C4' energy: -8.497 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -123.906168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.906168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.116113 (E_RNA) where: Base-Base interactions energy: -66.652 where: short stacking energy: -31.149 Base-Backbone interact. energy: -0.872 local terms energy: -36.592219 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.910 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: -6.578 Dist. restrs. and SS energy: -19.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -124.198639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.198639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.598639 (E_RNA) where: Base-Base interactions energy: -69.863 where: short stacking energy: -35.734 Base-Backbone interact. energy: -0.000 local terms energy: -32.735680 where: bonds (distance) C4'-P energy: -6.300 bonds (distance) P-C4' energy: -6.220 flat angles C4'-P-C4' energy: -7.210 flat angles P-C4'-P energy: -5.344 tors. eta vs tors. theta energy: -7.661 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -112.040115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.040115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.482190 (E_RNA) where: Base-Base interactions energy: -76.686 where: short stacking energy: -22.381 Base-Backbone interact. energy: -0.304 local terms energy: -19.492503 where: bonds (distance) C4'-P energy: -3.548 bonds (distance) P-C4' energy: -5.638 flat angles C4'-P-C4' energy: -5.555 flat angles P-C4'-P energy: -3.925 tors. eta vs tors. theta energy: -0.827 Dist. restrs. and SS energy: -15.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -115.360247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.360247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.760247 (E_RNA) where: Base-Base interactions energy: -61.318 where: short stacking energy: -27.313 Base-Backbone interact. energy: -0.584 local terms energy: -31.858764 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -9.038 flat angles C4'-P-C4' energy: -7.698 flat angles P-C4'-P energy: -2.406 tors. eta vs tors. theta energy: -5.609 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -116.229416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.229416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.437950 (E_RNA) where: Base-Base interactions energy: -67.128 where: short stacking energy: -26.430 Base-Backbone interact. energy: -1.053 local terms energy: -28.256412 where: bonds (distance) C4'-P energy: -5.924 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -7.159 flat angles P-C4'-P energy: -3.234 tors. eta vs tors. theta energy: -3.056 Dist. restrs. and SS energy: -19.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -113.299913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.299913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.699913 (E_RNA) where: Base-Base interactions energy: -67.097 where: short stacking energy: -29.446 Base-Backbone interact. energy: 0.219 local terms energy: -24.821931 where: bonds (distance) C4'-P energy: -7.426 bonds (distance) P-C4' energy: -2.842 flat angles C4'-P-C4' energy: -5.599 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: -3.418 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -111.760768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.760768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.160060 (E_RNA) where: Base-Base interactions energy: -64.186 where: short stacking energy: -29.403 Base-Backbone interact. energy: -0.008 local terms energy: -27.966914 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -5.376 flat angles C4'-P-C4' energy: -4.222 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -5.630 Dist. restrs. and SS energy: -19.601 (S_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: -122.048489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.048489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.448489 (E_RNA) where: Base-Base interactions energy: -67.718 where: short stacking energy: -27.681 Base-Backbone interact. energy: -0.018 local terms energy: -32.713121 where: bonds (distance) C4'-P energy: -5.928 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -7.383 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -6.688 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -130.103959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.103959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.503959 (E_RNA) where: Base-Base interactions energy: -73.450 where: short stacking energy: -32.803 Base-Backbone interact. energy: -0.000 local terms energy: -35.053804 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.253 flat angles P-C4'-P energy: -3.902 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: -21.600 (S_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: 1.000000 Total energy: -122.988552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.988552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.388552 (E_RNA) where: Base-Base interactions energy: -69.393 where: short stacking energy: -32.053 Base-Backbone interact. energy: -0.851 local terms energy: -31.144363 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -3.750 flat angles C4'-P-C4' energy: -6.468 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -7.734 Dist. restrs. and SS energy: -21.600 (S_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: 285 Temperature: 1.050000 Total energy: -121.303017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.303017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.703017 (E_RNA) where: Base-Base interactions energy: -71.360 where: short stacking energy: -32.965 Base-Backbone interact. energy: -0.001 local terms energy: -28.342246 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -4.895 flat angles C4'-P-C4' energy: -5.629 flat angles P-C4'-P energy: -4.670 tors. eta vs tors. theta energy: -4.876 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -123.033972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.033972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.433972 (E_RNA) where: Base-Base interactions energy: -71.565 where: short stacking energy: -26.638 Base-Backbone interact. energy: -0.002 local terms energy: -29.867239 where: bonds (distance) C4'-P energy: -7.033 bonds (distance) P-C4' energy: -6.674 flat angles C4'-P-C4' energy: -9.028 flat angles P-C4'-P energy: -3.045 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: -21.600 (S_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: 285 Temperature: 1.150000 Total energy: -125.293179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.293179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.503600 (E_RNA) where: Base-Base interactions energy: -72.286 where: short stacking energy: -31.329 Base-Backbone interact. energy: -0.000 local terms energy: -33.217614 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -6.061 flat angles P-C4'-P energy: -0.945 tors. eta vs tors. theta energy: -8.933 Dist. restrs. and SS energy: -19.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -114.274363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.274363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.049318 (E_RNA) where: Base-Base interactions energy: -74.788 where: short stacking energy: -21.481 Base-Backbone interact. energy: -0.144 local terms energy: -24.117050 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -6.224 flat angles C4'-P-C4' energy: -6.263 flat angles P-C4'-P energy: -5.304 tors. eta vs tors. theta energy: 0.286 Dist. restrs. and SS energy: -15.225 (S_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: 285 Temperature: 1.250000 Total energy: -116.771148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.771148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.171148 (E_RNA) where: Base-Base interactions energy: -62.747 where: short stacking energy: -26.283 Base-Backbone interact. energy: -1.053 local terms energy: -31.371517 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -6.678 flat angles C4'-P-C4' energy: -5.727 flat angles P-C4'-P energy: -4.784 tors. eta vs tors. theta energy: -6.578 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -115.037305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.037305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.108968 (E_RNA) where: Base-Base interactions energy: -73.924 where: short stacking energy: -30.126 Base-Backbone interact. energy: -0.000 local terms energy: -23.185151 where: bonds (distance) C4'-P energy: -4.718 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -2.499 flat angles P-C4'-P energy: -2.012 tors. eta vs tors. theta energy: -5.943 Dist. restrs. and SS energy: -17.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -111.239680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.239680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.639680 (E_RNA) where: Base-Base interactions energy: -66.820 where: short stacking energy: -32.569 Base-Backbone interact. energy: -0.000 local terms energy: -22.819798 where: bonds (distance) C4'-P energy: -5.943 bonds (distance) P-C4' energy: -4.858 flat angles C4'-P-C4' energy: -6.137 flat angles P-C4'-P energy: 0.930 tors. eta vs tors. theta energy: -6.811 Dist. restrs. and SS energy: -21.600 (S_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: -124.755467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.755467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.009819 (E_RNA) where: Base-Base interactions energy: -69.467 where: short stacking energy: -26.328 Base-Backbone interact. energy: 0.050 local terms energy: -35.592803 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -8.680 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: -19.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -127.241000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.241000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.641000 (E_RNA) where: Base-Base interactions energy: -72.850 where: short stacking energy: -27.926 Base-Backbone interact. energy: -0.700 local terms energy: -32.091814 where: bonds (distance) C4'-P energy: -7.547 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -8.440 flat angles P-C4'-P energy: -4.001 tors. eta vs tors. theta energy: -3.672 Dist. restrs. and SS energy: -21.600 (S_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: 286 Temperature: 1.000000 Total energy: -123.218223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.218223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.423136 (E_RNA) where: Base-Base interactions energy: -66.293 where: short stacking energy: -30.717 Base-Backbone interact. energy: -0.000 local terms energy: -37.130035 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -6.566 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -7.885 Dist. restrs. and SS energy: -19.795 (S_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: 286 Temperature: 1.050000 Total energy: -120.141247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.141247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.541247 (E_RNA) where: Base-Base interactions energy: -68.789 where: short stacking energy: -30.328 Base-Backbone interact. energy: -0.002 local terms energy: -29.749960 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -5.626 flat angles P-C4'-P energy: -1.974 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -120.950021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.950021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.350021 (E_RNA) where: Base-Base interactions energy: -64.528 where: short stacking energy: -29.507 Base-Backbone interact. energy: -0.000 local terms energy: -34.821623 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -6.272 flat angles C4'-P-C4' energy: -8.458 flat angles P-C4'-P energy: -5.164 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -118.573181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.573181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.973181 (E_RNA) where: Base-Base interactions energy: -62.482 where: short stacking energy: -29.899 Base-Backbone interact. energy: -0.000 local terms energy: -34.491198 where: bonds (distance) C4'-P energy: -6.612 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -7.426 flat angles P-C4'-P energy: -2.344 tors. eta vs tors. theta energy: -8.973 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -124.826378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.826378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.226378 (E_RNA) where: Base-Base interactions energy: -68.429 where: short stacking energy: -27.167 Base-Backbone interact. energy: -0.000 local terms energy: -34.797154 where: bonds (distance) C4'-P energy: -8.299 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -7.862 flat angles P-C4'-P energy: -4.165 tors. eta vs tors. theta energy: -6.557 Dist. restrs. and SS energy: -21.600 (S_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: 286 Temperature: 1.250000 Total energy: -120.291800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.291800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.691800 (E_RNA) where: Base-Base interactions energy: -68.335 where: short stacking energy: -17.734 Base-Backbone interact. energy: -0.475 local terms energy: -29.881959 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -7.752 flat angles C4'-P-C4' energy: -5.750 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -3.059 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -113.455853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.455853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.855853 (E_RNA) where: Base-Base interactions energy: -58.944 where: short stacking energy: -25.091 Base-Backbone interact. energy: -0.158 local terms energy: -32.754297 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -7.901 flat angles P-C4'-P energy: -5.448 tors. eta vs tors. theta energy: -4.723 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -115.553256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.553256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.953256 (E_RNA) where: Base-Base interactions energy: -60.277 where: short stacking energy: -24.156 Base-Backbone interact. energy: -0.002 local terms energy: -33.674429 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -7.543 flat angles P-C4'-P energy: -2.836 tors. eta vs tors. theta energy: -7.220 Dist. restrs. and SS energy: -21.600 (S_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: -128.423295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.423295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.823295 (E_RNA) where: Base-Base interactions energy: -73.593 where: short stacking energy: -31.039 Base-Backbone interact. energy: -0.003 local terms energy: -33.227246 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -6.549 flat angles P-C4'-P energy: -3.350 tors. eta vs tors. theta energy: -6.989 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -123.858753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.858753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.061895 (E_RNA) where: Base-Base interactions energy: -70.368 where: short stacking energy: -28.450 Base-Backbone interact. energy: -0.806 local terms energy: -32.888472 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -6.754 flat angles P-C4'-P energy: -4.198 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: -19.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -124.908626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.908626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.308626 (E_RNA) where: Base-Base interactions energy: -67.687 where: short stacking energy: -29.735 Base-Backbone interact. energy: -1.628 local terms energy: -33.993895 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -6.609 flat angles C4'-P-C4' energy: -6.404 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -125.927801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.927801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.327801 (E_RNA) where: Base-Base interactions energy: -72.807 where: short stacking energy: -29.988 Base-Backbone interact. energy: -0.000 local terms energy: -31.520475 where: bonds (distance) C4'-P energy: -2.293 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -7.141 flat angles P-C4'-P energy: -4.816 tors. eta vs tors. theta energy: -9.021 Dist. restrs. and SS energy: -21.600 (S_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: 287 Temperature: 1.100000 Total energy: -126.823393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.823393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.223393 (E_RNA) where: Base-Base interactions energy: -70.335 where: short stacking energy: -34.762 Base-Backbone interact. energy: -0.000 local terms energy: -34.887909 where: bonds (distance) C4'-P energy: -6.122 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -8.624 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: -6.989 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -121.140279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.140279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.540279 (E_RNA) where: Base-Base interactions energy: -67.664 where: short stacking energy: -31.667 Base-Backbone interact. energy: -0.485 local terms energy: -31.391506 where: bonds (distance) C4'-P energy: -6.201 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -7.470 flat angles P-C4'-P energy: -2.881 tors. eta vs tors. theta energy: -5.716 Dist. restrs. and SS energy: -21.600 (S_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: 287 Temperature: 1.200000 Total energy: -121.194626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.194626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.594626 (E_RNA) where: Base-Base interactions energy: -69.186 where: short stacking energy: -30.690 Base-Backbone interact. energy: -1.017 local terms energy: -29.390694 where: bonds (distance) C4'-P energy: -4.190 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -7.042 flat angles P-C4'-P energy: -3.127 tors. eta vs tors. theta energy: -7.286 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -109.412121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.412121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.628322 (E_RNA) where: Base-Base interactions energy: -59.486 where: short stacking energy: -23.734 Base-Backbone interact. energy: -0.001 local terms energy: -30.141703 where: bonds (distance) C4'-P energy: -5.697 bonds (distance) P-C4' energy: -6.091 flat angles C4'-P-C4' energy: -7.654 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -4.908 Dist. restrs. and SS energy: -19.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -116.782957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.782957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.107274 (E_RNA) where: Base-Base interactions energy: -71.597 where: short stacking energy: -23.759 Base-Backbone interact. energy: -0.028 local terms energy: -25.482580 where: bonds (distance) C4'-P energy: -5.502 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -6.912 flat angles P-C4'-P energy: -2.352 tors. eta vs tors. theta energy: -2.330 Dist. restrs. and SS energy: -19.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -115.524233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.524233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.924233 (E_RNA) where: Base-Base interactions energy: -62.533 where: short stacking energy: -25.710 Base-Backbone interact. energy: -0.044 local terms energy: -31.347643 where: bonds (distance) C4'-P energy: -4.115 bonds (distance) P-C4' energy: -5.921 flat angles C4'-P-C4' energy: -6.820 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -129.096298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.096298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.496298 (E_RNA) where: Base-Base interactions energy: -71.113 where: short stacking energy: -30.404 Base-Backbone interact. energy: -0.001 local terms energy: -36.382373 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.802 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -4.717 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -128.477910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.477910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.877910 (E_RNA) where: Base-Base interactions energy: -71.394 where: short stacking energy: -26.802 Base-Backbone interact. energy: -0.479 local terms energy: -35.004667 where: bonds (distance) C4'-P energy: -6.254 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -6.960 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -126.602503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.602503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.002503 (E_RNA) where: Base-Base interactions energy: -73.245 where: short stacking energy: -28.992 Base-Backbone interact. energy: -0.000 local terms energy: -31.757548 where: bonds (distance) C4'-P energy: -5.216 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -8.252 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -5.157 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -121.559421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.559421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.959421 (E_RNA) where: Base-Base interactions energy: -65.373 where: short stacking energy: -26.342 Base-Backbone interact. energy: -0.610 local terms energy: -33.976035 where: bonds (distance) C4'-P energy: -8.722 bonds (distance) P-C4' energy: -7.091 flat angles C4'-P-C4' energy: -7.719 flat angles P-C4'-P energy: -3.722 tors. eta vs tors. theta energy: -6.721 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -123.247701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.247701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.647701 (E_RNA) where: Base-Base interactions energy: -66.955 where: short stacking energy: -28.178 Base-Backbone interact. energy: -1.034 local terms energy: -33.658784 where: bonds (distance) C4'-P energy: -6.963 bonds (distance) P-C4' energy: -8.079 flat angles C4'-P-C4' energy: -8.210 flat angles P-C4'-P energy: -3.874 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -119.818768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.818768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.047009 (E_RNA) where: Base-Base interactions energy: -67.838 where: short stacking energy: -26.134 Base-Backbone interact. energy: -0.002 local terms energy: -32.206879 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -6.668 flat angles C4'-P-C4' energy: -6.564 flat angles P-C4'-P energy: -4.183 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: -19.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -111.459027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.459027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.675689 (E_RNA) where: Base-Base interactions energy: -68.902 where: short stacking energy: -27.831 Base-Backbone interact. energy: -0.528 local terms energy: -27.246238 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -3.749 flat angles C4'-P-C4' energy: -7.116 flat angles P-C4'-P energy: -4.280 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: -14.783 (S_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: 1.250000 Total energy: -121.678009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.678009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.078009 (E_RNA) where: Base-Base interactions energy: -67.398 where: short stacking energy: -32.573 Base-Backbone interact. energy: -0.001 local terms energy: -32.679463 where: bonds (distance) C4'-P energy: -6.541 bonds (distance) P-C4' energy: -5.092 flat angles C4'-P-C4' energy: -9.044 flat angles P-C4'-P energy: -3.690 tors. eta vs tors. theta energy: -8.313 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -114.721115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.721115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.944730 (E_RNA) where: Base-Base interactions energy: -64.323 where: short stacking energy: -21.775 Base-Backbone interact. energy: -0.702 local terms energy: -29.919266 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -5.644 flat angles C4'-P-C4' energy: -6.873 flat angles P-C4'-P energy: -4.310 tors. eta vs tors. theta energy: -4.829 Dist. restrs. and SS energy: -19.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -115.292929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.292929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.692929 (E_RNA) where: Base-Base interactions energy: -58.802 where: short stacking energy: -25.511 Base-Backbone interact. energy: -0.000 local terms energy: -34.890850 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -6.843 flat angles C4'-P-C4' energy: -7.525 flat angles P-C4'-P energy: -3.973 tors. eta vs tors. theta energy: -7.940 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -127.488498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.488498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.888498 (E_RNA) where: Base-Base interactions energy: -68.096 where: short stacking energy: -28.708 Base-Backbone interact. energy: -1.053 local terms energy: -36.739274 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -8.107 flat angles C4'-P-C4' energy: -7.079 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: -21.600 (S_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: 289 Temperature: 0.950000 Total energy: -125.585737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.585737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.985737 (E_RNA) where: Base-Base interactions energy: -76.618 where: short stacking energy: -27.609 Base-Backbone interact. energy: -0.007 local terms energy: -27.361441 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.991 flat angles P-C4'-P energy: -1.312 tors. eta vs tors. theta energy: -2.656 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -121.134648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.134648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.534648 (E_RNA) where: Base-Base interactions energy: -66.794 where: short stacking energy: -27.046 Base-Backbone interact. energy: -0.914 local terms energy: -31.827240 where: bonds (distance) C4'-P energy: -5.188 bonds (distance) P-C4' energy: -7.764 flat angles C4'-P-C4' energy: -7.242 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -5.505 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -121.407876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.407876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.629176 (E_RNA) where: Base-Base interactions energy: -65.248 where: short stacking energy: -25.264 Base-Backbone interact. energy: -0.000 local terms energy: -36.381390 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -7.505 flat angles C4'-P-C4' energy: -7.436 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -8.073 Dist. restrs. and SS energy: -19.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -122.534129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.534129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.765532 (E_RNA) where: Base-Base interactions energy: -63.178 where: short stacking energy: -29.215 Base-Backbone interact. energy: -0.000 local terms energy: -39.587556 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -8.109 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -7.762 Dist. restrs. and SS energy: -19.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -118.573828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.573828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.912020 (E_RNA) where: Base-Base interactions energy: -80.584 where: short stacking energy: -23.768 Base-Backbone interact. energy: -0.087 local terms energy: -24.241360 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -6.379 flat angles C4'-P-C4' energy: -5.956 flat angles P-C4'-P energy: -2.373 tors. eta vs tors. theta energy: -1.992 Dist. restrs. and SS energy: -13.662 (S_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: 289 Temperature: 1.200000 Total energy: -117.355280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.355280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.755280 (E_RNA) where: Base-Base interactions energy: -64.669 where: short stacking energy: -28.133 Base-Backbone interact. energy: -0.156 local terms energy: -30.930148 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -5.579 flat angles C4'-P-C4' energy: -6.746 flat angles P-C4'-P energy: -2.873 tors. eta vs tors. theta energy: -7.122 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -114.614195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.614195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.014195 (E_RNA) where: Base-Base interactions energy: -66.721 where: short stacking energy: -24.824 Base-Backbone interact. energy: -0.581 local terms energy: -25.712166 where: bonds (distance) C4'-P energy: -1.193 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -5.598 flat angles P-C4'-P energy: -3.571 tors. eta vs tors. theta energy: -7.528 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -116.121267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.121267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.521267 (E_RNA) where: Base-Base interactions energy: -68.401 where: short stacking energy: -30.184 Base-Backbone interact. energy: -0.008 local terms energy: -26.112756 where: bonds (distance) C4'-P energy: -4.517 bonds (distance) P-C4' energy: -3.669 flat angles C4'-P-C4' energy: -7.186 flat angles P-C4'-P energy: -3.696 tors. eta vs tors. theta energy: -7.045 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -118.220166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.220166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.620166 (E_RNA) where: Base-Base interactions energy: -65.306 where: short stacking energy: -28.010 Base-Backbone interact. energy: 0.202 local terms energy: -31.516621 where: bonds (distance) C4'-P energy: -7.514 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -5.394 flat angles P-C4'-P energy: -3.862 tors. eta vs tors. theta energy: -7.624 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -126.108124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.108124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.508124 (E_RNA) where: Base-Base interactions energy: -74.662 where: short stacking energy: -28.697 Base-Backbone interact. energy: -0.009 local terms energy: -29.837661 where: bonds (distance) C4'-P energy: -6.813 bonds (distance) P-C4' energy: -6.382 flat angles C4'-P-C4' energy: -8.254 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -2.170 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -126.129147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.129147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.529147 (E_RNA) where: Base-Base interactions energy: -70.685 where: short stacking energy: -25.219 Base-Backbone interact. energy: -0.003 local terms energy: -33.841584 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -6.514 flat angles C4'-P-C4' energy: -7.468 flat angles P-C4'-P energy: -5.205 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -131.659051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.659051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.059051 (E_RNA) where: Base-Base interactions energy: -75.023 where: short stacking energy: -30.279 Base-Backbone interact. energy: -0.849 local terms energy: -34.186881 where: bonds (distance) C4'-P energy: -5.055 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -8.448 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -6.499 Dist. restrs. and SS energy: -21.600 (S_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: 290 Temperature: 1.050000 Total energy: -123.049130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.049130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.317917 (E_RNA) where: Base-Base interactions energy: -66.065 where: short stacking energy: -33.236 Base-Backbone interact. energy: -0.001 local terms energy: -37.251936 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -6.227 flat angles C4'-P-C4' energy: -8.973 flat angles P-C4'-P energy: -4.633 tors. eta vs tors. theta energy: -8.891 Dist. restrs. and SS energy: -19.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -113.489819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.489819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.889819 (E_RNA) where: Base-Base interactions energy: -66.974 where: short stacking energy: -16.131 Base-Backbone interact. energy: 0.078 local terms energy: -24.994722 where: bonds (distance) C4'-P energy: -6.512 bonds (distance) P-C4' energy: -7.766 flat angles C4'-P-C4' energy: -4.580 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -0.883 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -117.909468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.909468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.309468 (E_RNA) where: Base-Base interactions energy: -65.595 where: short stacking energy: -29.419 Base-Backbone interact. energy: -0.000 local terms energy: -30.714024 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -5.796 flat angles P-C4'-P energy: -2.565 tors. eta vs tors. theta energy: -6.426 Dist. restrs. and SS energy: -21.600 (S_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: 290 Temperature: 1.200000 Total energy: -116.512126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.512126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.251661 (E_RNA) where: Base-Base interactions energy: -68.336 where: short stacking energy: -33.428 Base-Backbone interact. energy: -0.001 local terms energy: -30.913946 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -7.305 flat angles C4'-P-C4' energy: -7.589 flat angles P-C4'-P energy: -0.822 tors. eta vs tors. theta energy: -7.540 Dist. restrs. and SS energy: -17.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -106.596199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.596199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.720181 (E_RNA) where: Base-Base interactions energy: -61.141 where: short stacking energy: -30.165 Base-Backbone interact. energy: -0.000 local terms energy: -29.579109 where: bonds (distance) C4'-P energy: -7.559 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -4.341 flat angles P-C4'-P energy: -4.106 tors. eta vs tors. theta energy: -6.114 Dist. restrs. and SS energy: -15.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -117.597392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.597392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.797689 (E_RNA) where: Base-Base interactions energy: -66.525 where: short stacking energy: -26.685 Base-Backbone interact. energy: -0.008 local terms energy: -31.264579 where: bonds (distance) C4'-P energy: -6.839 bonds (distance) P-C4' energy: -8.911 flat angles C4'-P-C4' energy: -4.285 flat angles P-C4'-P energy: -3.776 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -109.232291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.232291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.632291 (E_RNA) where: Base-Base interactions energy: -59.608 where: short stacking energy: -22.852 Base-Backbone interact. energy: -0.205 local terms energy: -27.818430 where: bonds (distance) C4'-P energy: -4.934 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -7.278 flat angles P-C4'-P energy: -1.388 tors. eta vs tors. theta energy: -5.678 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -127.942692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.942692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.342692 (E_RNA) where: Base-Base interactions energy: -70.346 where: short stacking energy: -31.643 Base-Backbone interact. energy: -0.872 local terms energy: -35.124212 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.862 flat angles P-C4'-P energy: -4.582 tors. eta vs tors. theta energy: -4.339 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -126.048965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.048965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.448965 (E_RNA) where: Base-Base interactions energy: -70.699 where: short stacking energy: -29.368 Base-Backbone interact. energy: 0.345 local terms energy: -34.094060 where: bonds (distance) C4'-P energy: -8.192 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -7.208 flat angles P-C4'-P energy: -4.618 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -123.573259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.573259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.973259 (E_RNA) where: Base-Base interactions energy: -69.980 where: short stacking energy: -26.447 Base-Backbone interact. energy: -0.408 local terms energy: -31.585440 where: bonds (distance) C4'-P energy: -5.191 bonds (distance) P-C4' energy: -8.372 flat angles C4'-P-C4' energy: -6.228 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -124.316205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.316205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.716205 (E_RNA) where: Base-Base interactions energy: -69.367 where: short stacking energy: -18.983 Base-Backbone interact. energy: -0.998 local terms energy: -32.351594 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.853 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: -1.688 Dist. restrs. and SS energy: -21.600 (S_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: 291 Temperature: 1.100000 Total energy: -125.099148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.099148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.499148 (E_RNA) where: Base-Base interactions energy: -69.502 where: short stacking energy: -29.948 Base-Backbone interact. energy: -0.232 local terms energy: -33.765371 where: bonds (distance) C4'-P energy: -7.728 bonds (distance) P-C4' energy: -6.854 flat angles C4'-P-C4' energy: -7.864 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: -5.769 Dist. restrs. and SS energy: -21.600 (S_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: 1.150000 Total energy: -117.249533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.249533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.806718 (E_RNA) where: Base-Base interactions energy: -65.240 where: short stacking energy: -29.585 Base-Backbone interact. energy: -0.151 local terms energy: -32.415598 where: bonds (distance) C4'-P energy: -6.239 bonds (distance) P-C4' energy: -7.746 flat angles C4'-P-C4' energy: -8.953 flat angles P-C4'-P energy: -3.734 tors. eta vs tors. theta energy: -5.744 Dist. restrs. and SS energy: -19.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -120.365556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.365556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.572583 (E_RNA) where: Base-Base interactions energy: -64.923 where: short stacking energy: -31.618 Base-Backbone interact. energy: -0.873 local terms energy: -34.776100 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -4.868 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: -8.969 Dist. restrs. and SS energy: -19.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -116.339228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.339228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.739228 (E_RNA) where: Base-Base interactions energy: -61.628 where: short stacking energy: -26.543 Base-Backbone interact. energy: -0.593 local terms energy: -32.517974 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -6.596 flat angles C4'-P-C4' energy: -5.980 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -5.770 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -108.686322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.686322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.086322 (E_RNA) where: Base-Base interactions energy: -57.336 where: short stacking energy: -22.053 Base-Backbone interact. energy: -0.224 local terms energy: -29.526660 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -6.241 flat angles C4'-P-C4' energy: -5.450 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -4.375 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -110.996922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.996922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.214561 (E_RNA) where: Base-Base interactions energy: -68.363 where: short stacking energy: -28.071 Base-Backbone interact. energy: -0.010 local terms energy: -22.841517 where: bonds (distance) C4'-P energy: -7.446 bonds (distance) P-C4' energy: -3.463 flat angles C4'-P-C4' energy: -5.578 flat angles P-C4'-P energy: -0.416 tors. eta vs tors. theta energy: -5.937 Dist. restrs. and SS energy: -19.782 (S_DIST_RNA) chem. 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: -132.195733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.195733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.595733 (E_RNA) where: Base-Base interactions energy: -72.919 where: short stacking energy: -32.669 Base-Backbone interact. energy: -0.213 local terms energy: -37.463818 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.584 flat angles P-C4'-P energy: -2.123 tors. eta vs tors. theta energy: -9.485 Dist. restrs. and SS energy: -21.600 (S_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: 292 Temperature: 0.950000 Total energy: -125.207049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.207049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.607049 (E_RNA) where: Base-Base interactions energy: -70.586 where: short stacking energy: -28.455 Base-Backbone interact. energy: -0.808 local terms energy: -32.213184 where: bonds (distance) C4'-P energy: -6.632 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -7.970 flat angles P-C4'-P energy: -5.503 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -119.128502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.128502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.477584 (E_RNA) where: Base-Base interactions energy: -70.892 where: short stacking energy: -16.844 Base-Backbone interact. energy: -0.091 local terms energy: -28.494186 where: bonds (distance) C4'-P energy: -7.231 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -7.523 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -0.493 Dist. restrs. and SS energy: -19.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -124.421295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.421295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.821295 (E_RNA) where: Base-Base interactions energy: -67.544 where: short stacking energy: -27.458 Base-Backbone interact. energy: -1.181 local terms energy: -34.095619 where: bonds (distance) C4'-P energy: -7.306 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -7.661 flat angles P-C4'-P energy: -5.521 tors. eta vs tors. theta energy: -4.731 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -117.340998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.340998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.740998 (E_RNA) where: Base-Base interactions energy: -62.968 where: short stacking energy: -29.429 Base-Backbone interact. energy: -0.004 local terms energy: -32.769010 where: bonds (distance) C4'-P energy: -5.659 bonds (distance) P-C4' energy: -6.741 flat angles C4'-P-C4' energy: -7.835 flat angles P-C4'-P energy: -4.023 tors. eta vs tors. theta energy: -8.511 Dist. restrs. and SS energy: -21.600 (S_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: 292 Temperature: 1.150000 Total energy: -116.730888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.730888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.130888 (E_RNA) where: Base-Base interactions energy: -68.235 where: short stacking energy: -25.890 Base-Backbone interact. energy: -0.173 local terms energy: -26.722892 where: bonds (distance) C4'-P energy: -6.300 bonds (distance) P-C4' energy: -5.807 flat angles C4'-P-C4' energy: -6.243 flat angles P-C4'-P energy: -1.540 tors. eta vs tors. theta energy: -6.833 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -114.818207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.818207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.138745 (E_RNA) where: Base-Base interactions energy: -66.268 where: short stacking energy: -21.659 Base-Backbone interact. energy: -0.000 local terms energy: -28.870504 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -7.732 flat angles C4'-P-C4' energy: -7.869 flat angles P-C4'-P energy: -1.106 tors. eta vs tors. theta energy: -4.134 Dist. restrs. and SS energy: -19.679 (S_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: 292 Temperature: 1.250000 Total energy: -119.787296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.787296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.187296 (E_RNA) where: Base-Base interactions energy: -65.258 where: short stacking energy: -26.130 Base-Backbone interact. energy: -0.786 local terms energy: -32.143257 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -6.874 flat angles P-C4'-P energy: -4.714 tors. eta vs tors. theta energy: -4.557 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -117.693634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.693634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.093634 (E_RNA) where: Base-Base interactions energy: -66.601 where: short stacking energy: -21.730 Base-Backbone interact. energy: -0.006 local terms energy: -29.485761 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.792 flat angles C4'-P-C4' energy: -2.700 flat angles P-C4'-P energy: -4.528 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -113.236528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.236528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.487803 (E_RNA) where: Base-Base interactions energy: -58.324 where: short stacking energy: -26.657 Base-Backbone interact. energy: -0.000 local terms energy: -35.163802 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -6.615 flat angles C4'-P-C4' energy: -7.465 flat angles P-C4'-P energy: -5.065 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: -19.749 (S_DIST_RNA) chem. 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: -129.091327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.091327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.491327 (E_RNA) where: Base-Base interactions energy: -70.023 where: short stacking energy: -31.312 Base-Backbone interact. energy: -0.000 local terms energy: -37.468169 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -6.734 flat angles P-C4'-P energy: -4.395 tors. eta vs tors. theta energy: -9.071 Dist. restrs. and SS energy: -21.600 (S_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: 293 Temperature: 0.950000 Total energy: -128.735528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.735528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.135528 (E_RNA) where: Base-Base interactions energy: -69.706 where: short stacking energy: -27.869 Base-Backbone interact. energy: -0.672 local terms energy: -36.757214 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.336 flat angles C4'-P-C4' energy: -6.978 flat angles P-C4'-P energy: -5.586 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -117.710395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.710395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.110395 (E_RNA) where: Base-Base interactions energy: -62.596 where: short stacking energy: -27.016 Base-Backbone interact. energy: -0.002 local terms energy: -33.512852 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -7.717 flat angles P-C4'-P energy: -4.890 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: -21.600 (S_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: 1.050000 Total energy: -122.418946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.418946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.818946 (E_RNA) where: Base-Base interactions energy: -65.671 where: short stacking energy: -30.068 Base-Backbone interact. energy: -0.004 local terms energy: -35.144228 where: bonds (distance) C4'-P energy: -4.011 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -6.699 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -8.885 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -120.427477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.427477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.827477 (E_RNA) where: Base-Base interactions energy: -66.101 where: short stacking energy: -33.508 Base-Backbone interact. energy: -0.001 local terms energy: -32.724777 where: bonds (distance) C4'-P energy: -3.200 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -7.141 flat angles P-C4'-P energy: -4.771 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: -21.600 (S_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: 293 Temperature: 1.150000 Total energy: -125.725017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.725017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.125017 (E_RNA) where: Base-Base interactions energy: -68.352 where: short stacking energy: -32.332 Base-Backbone interact. energy: -1.055 local terms energy: -34.718558 where: bonds (distance) C4'-P energy: -5.033 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -6.812 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -6.933 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -121.674045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.674045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.074045 (E_RNA) where: Base-Base interactions energy: -65.548 where: short stacking energy: -29.899 Base-Backbone interact. energy: -0.176 local terms energy: -34.349610 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -5.676 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -7.536 Dist. restrs. and SS energy: -21.600 (S_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: 1.250000 Total energy: -118.250543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.250543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.650543 (E_RNA) where: Base-Base interactions energy: -67.865 where: short stacking energy: -31.670 Base-Backbone interact. energy: -0.041 local terms energy: -28.744839 where: bonds (distance) C4'-P energy: -6.395 bonds (distance) P-C4' energy: -6.318 flat angles C4'-P-C4' energy: -8.555 flat angles P-C4'-P energy: -1.891 tors. eta vs tors. theta energy: -5.586 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -114.900913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.900913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.230456 (E_RNA) where: Base-Base interactions energy: -66.222 where: short stacking energy: -25.957 Base-Backbone interact. energy: -0.460 local terms energy: -28.548885 where: bonds (distance) C4'-P energy: -2.818 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -7.719 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: -19.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -106.237907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.237907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.743365 (E_RNA) where: Base-Base interactions energy: -54.285 where: short stacking energy: -18.689 Base-Backbone interact. energy: -0.002 local terms energy: -32.457088 where: bonds (distance) C4'-P energy: -5.145 bonds (distance) P-C4' energy: -8.339 flat angles C4'-P-C4' energy: -7.014 flat angles P-C4'-P energy: -5.001 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: -19.495 (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: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -129.860041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.860041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.260041 (E_RNA) where: Base-Base interactions energy: -71.114 where: short stacking energy: -33.426 Base-Backbone interact. energy: -0.501 local terms energy: -36.645077 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -7.802 flat angles C4'-P-C4' energy: -7.123 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -6.142 Dist. restrs. and SS energy: -21.600 (S_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: 294 Temperature: 0.950000 Total energy: -121.101495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.101495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.501495 (E_RNA) where: Base-Base interactions energy: -63.083 where: short stacking energy: -27.244 Base-Backbone interact. energy: -0.634 local terms energy: -35.784990 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -7.821 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: -6.125 Dist. restrs. and SS energy: -21.600 (S_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: 294 Temperature: 1.000000 Total energy: -123.361870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.361870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.391819 (E_RNA) where: Base-Base interactions energy: -73.226 where: short stacking energy: -31.112 Base-Backbone interact. energy: -0.000 local terms energy: -34.165654 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -8.590 flat angles P-C4'-P energy: -2.297 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: -15.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -116.032187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.032187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.403206 (E_RNA) where: Base-Base interactions energy: -66.352 where: short stacking energy: -28.572 Base-Backbone interact. energy: -0.000 local terms energy: -30.050704 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -7.091 flat angles P-C4'-P energy: -3.800 tors. eta vs tors. theta energy: -3.381 Dist. restrs. and SS energy: -19.629 (S_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: 294 Temperature: 1.100000 Total energy: -124.181551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.181551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.581551 (E_RNA) where: Base-Base interactions energy: -66.841 where: short stacking energy: -28.727 Base-Backbone interact. energy: -0.000 local terms energy: -35.740242 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.255 flat angles P-C4'-P energy: -2.673 tors. eta vs tors. theta energy: -8.232 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -123.006786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.006786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.406786 (E_RNA) where: Base-Base interactions energy: -76.202 where: short stacking energy: -29.219 Base-Backbone interact. energy: -0.000 local terms energy: -25.204217 where: bonds (distance) C4'-P energy: -6.971 bonds (distance) P-C4' energy: -5.706 flat angles C4'-P-C4' energy: -6.869 flat angles P-C4'-P energy: -0.964 tors. eta vs tors. theta energy: -4.693 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -116.262675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.262675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.662675 (E_RNA) where: Base-Base interactions energy: -61.767 where: short stacking energy: -23.905 Base-Backbone interact. energy: -0.001 local terms energy: -32.894723 where: bonds (distance) C4'-P energy: -7.033 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.179 flat angles P-C4'-P energy: -1.666 tors. eta vs tors. theta energy: -6.697 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -121.744755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.744755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.144755 (E_RNA) where: Base-Base interactions energy: -67.594 where: short stacking energy: -30.621 Base-Backbone interact. energy: -0.177 local terms energy: -32.372975 where: bonds (distance) C4'-P energy: -3.970 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.764 flat angles P-C4'-P energy: -3.733 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -123.252808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.252808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.652808 (E_RNA) where: Base-Base interactions energy: -69.850 where: short stacking energy: -33.784 Base-Backbone interact. energy: -0.907 local terms energy: -30.896110 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -5.910 flat angles P-C4'-P energy: -3.359 tors. eta vs tors. theta energy: -5.275 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -109.054242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.054242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.454242 (E_RNA) where: Base-Base interactions energy: -64.059 where: short stacking energy: -23.954 Base-Backbone interact. energy: -0.629 local terms energy: -22.766601 where: bonds (distance) C4'-P energy: -5.990 bonds (distance) P-C4' energy: -5.705 flat angles C4'-P-C4' energy: -2.284 flat angles P-C4'-P energy: -3.940 tors. eta vs tors. theta energy: -4.848 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -128.951710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.951710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.972290 (E_RNA) where: Base-Base interactions energy: -74.072 where: short stacking energy: -28.172 Base-Backbone interact. energy: -0.240 local terms energy: -36.660339 where: bonds (distance) C4'-P energy: -7.455 bonds (distance) P-C4' energy: -8.280 flat angles C4'-P-C4' energy: -7.800 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -7.376 Dist. restrs. and SS energy: -17.979 (S_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: 295 Temperature: 0.950000 Total energy: -128.433192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.433192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.833192 (E_RNA) where: Base-Base interactions energy: -72.363 where: short stacking energy: -34.930 Base-Backbone interact. energy: -0.396 local terms energy: -34.074137 where: bonds (distance) C4'-P energy: -6.478 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -5.992 flat angles P-C4'-P energy: -4.472 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: -21.600 (S_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: 295 Temperature: 1.000000 Total energy: -122.564024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.564024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.964024 (E_RNA) where: Base-Base interactions energy: -71.310 where: short stacking energy: -32.999 Base-Backbone interact. energy: -0.000 local terms energy: -29.653962 where: bonds (distance) C4'-P energy: -6.334 bonds (distance) P-C4' energy: -5.364 flat angles C4'-P-C4' energy: -5.145 flat angles P-C4'-P energy: -4.534 tors. eta vs tors. theta energy: -8.278 Dist. restrs. and SS energy: -21.600 (S_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: 295 Temperature: 1.050000 Total energy: -126.445523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.445523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.845523 (E_RNA) where: Base-Base interactions energy: -71.339 where: short stacking energy: -32.087 Base-Backbone interact. energy: -0.450 local terms energy: -33.057253 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -6.576 flat angles C4'-P-C4' energy: -7.234 flat angles P-C4'-P energy: -4.686 tors. eta vs tors. theta energy: -7.541 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -124.135868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.135868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.535868 (E_RNA) where: Base-Base interactions energy: -73.551 where: short stacking energy: -19.542 Base-Backbone interact. energy: -0.096 local terms energy: -28.888483 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -7.641 flat angles P-C4'-P energy: -4.751 tors. eta vs tors. theta energy: -0.769 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -121.969143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.969143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.005039 (E_RNA) where: Base-Base interactions energy: -72.057 where: short stacking energy: -31.490 Base-Backbone interact. energy: -0.003 local terms energy: -33.944486 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -5.270 flat angles C4'-P-C4' energy: -9.059 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -5.928 Dist. restrs. and SS energy: -15.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -119.956021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.956021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.356021 (E_RNA) where: Base-Base interactions energy: -65.471 where: short stacking energy: -25.062 Base-Backbone interact. energy: -1.181 local terms energy: -31.703389 where: bonds (distance) C4'-P energy: -5.770 bonds (distance) P-C4' energy: -5.540 flat angles C4'-P-C4' energy: -7.424 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: -7.570 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -117.333452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.333452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.733452 (E_RNA) where: Base-Base interactions energy: -62.688 where: short stacking energy: -25.108 Base-Backbone interact. energy: -0.019 local terms energy: -33.025994 where: bonds (distance) C4'-P energy: -6.813 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -8.401 flat angles P-C4'-P energy: -3.851 tors. eta vs tors. theta energy: -4.376 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -120.713640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.713640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.113640 (E_RNA) where: Base-Base interactions energy: -65.976 where: short stacking energy: -32.112 Base-Backbone interact. energy: -0.001 local terms energy: -33.137303 where: bonds (distance) C4'-P energy: -6.007 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -8.322 flat angles P-C4'-P energy: -4.879 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -104.414372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.414372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.949389 (E_RNA) where: Base-Base interactions energy: -62.193 where: short stacking energy: -19.030 Base-Backbone interact. energy: -0.004 local terms energy: -26.751872 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -6.422 flat angles C4'-P-C4' energy: -6.934 flat angles P-C4'-P energy: -3.676 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: -15.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -125.667624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.667624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.067624 (E_RNA) where: Base-Base interactions energy: -73.927 where: short stacking energy: -32.975 Base-Backbone interact. energy: -1.017 local terms energy: -29.123067 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -6.488 flat angles C4'-P-C4' energy: -6.289 flat angles P-C4'-P energy: -2.157 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -126.510692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.510692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.910692 (E_RNA) where: Base-Base interactions energy: -67.238 where: short stacking energy: -30.735 Base-Backbone interact. energy: -1.053 local terms energy: -36.620128 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.610 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -7.564 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -126.004590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.004590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.404590 (E_RNA) where: Base-Base interactions energy: -72.120 where: short stacking energy: -31.901 Base-Backbone interact. energy: -0.638 local terms energy: -31.646672 where: bonds (distance) C4'-P energy: -4.852 bonds (distance) P-C4' energy: -5.918 flat angles C4'-P-C4' energy: -6.539 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: -21.600 (S_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: 296 Temperature: 1.050000 Total energy: -123.155004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.155004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.555004 (E_RNA) where: Base-Base interactions energy: -66.965 where: short stacking energy: -32.611 Base-Backbone interact. energy: -0.865 local terms energy: -33.725076 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -5.938 flat angles C4'-P-C4' energy: -7.454 flat angles P-C4'-P energy: -4.768 tors. eta vs tors. theta energy: -7.355 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -120.505055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.505055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.713148 (E_RNA) where: Base-Base interactions energy: -66.962 where: short stacking energy: -29.169 Base-Backbone interact. energy: -0.002 local terms energy: -33.749079 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -7.665 flat angles C4'-P-C4' energy: -6.791 flat angles P-C4'-P energy: -4.136 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: -19.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -123.207327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.207327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.764556 (E_RNA) where: Base-Base interactions energy: -78.365 where: short stacking energy: -24.070 Base-Backbone interact. energy: 0.127 local terms energy: -29.526022 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -6.442 flat angles C4'-P-C4' energy: -8.584 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -2.210 Dist. restrs. and SS energy: -15.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -121.232760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.232760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.632760 (E_RNA) where: Base-Base interactions energy: -68.368 where: short stacking energy: -28.463 Base-Backbone interact. energy: -0.001 local terms energy: -31.263559 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -7.576 flat angles C4'-P-C4' energy: -4.705 flat angles P-C4'-P energy: -3.426 tors. eta vs tors. theta energy: -7.178 Dist. restrs. and SS energy: -21.600 (S_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: 296 Temperature: 1.250000 Total energy: -115.813592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.813592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.213592 (E_RNA) where: Base-Base interactions energy: -59.210 where: short stacking energy: -23.585 Base-Backbone interact. energy: -0.003 local terms energy: -35.000654 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -7.109 flat angles C4'-P-C4' energy: -8.756 flat angles P-C4'-P energy: -6.439 tors. eta vs tors. theta energy: -5.048 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -115.044118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.044118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.444118 (E_RNA) where: Base-Base interactions energy: -58.444 where: short stacking energy: -26.837 Base-Backbone interact. energy: -0.002 local terms energy: -34.997954 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -8.058 flat angles P-C4'-P energy: -4.154 tors. eta vs tors. theta energy: -6.744 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -111.706593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.706593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.948547 (E_RNA) where: Base-Base interactions energy: -62.746 where: short stacking energy: -27.982 Base-Backbone interact. energy: -0.001 local terms energy: -29.201430 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -7.190 flat angles C4'-P-C4' energy: -5.450 flat angles P-C4'-P energy: -2.173 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: -19.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -127.863953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.863953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.263953 (E_RNA) where: Base-Base interactions energy: -69.084 where: short stacking energy: -27.809 Base-Backbone interact. energy: -0.001 local terms energy: -37.178746 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -8.633 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -6.924 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -126.669028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.669028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.069028 (E_RNA) where: Base-Base interactions energy: -68.337 where: short stacking energy: -24.869 Base-Backbone interact. energy: -0.851 local terms energy: -35.880977 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -8.179 flat angles C4'-P-C4' energy: -6.028 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -6.226 Dist. restrs. and SS energy: -21.600 (S_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: 297 Temperature: 1.000000 Total energy: -127.954024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.954024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.354024 (E_RNA) where: Base-Base interactions energy: -70.049 where: short stacking energy: -33.138 Base-Backbone interact. energy: -0.000 local terms energy: -36.305313 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.342 flat angles P-C4'-P energy: -3.963 tors. eta vs tors. theta energy: -6.347 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -118.877137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.877137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.974178 (E_RNA) where: Base-Base interactions energy: -66.647 where: short stacking energy: -30.423 Base-Backbone interact. energy: -0.001 local terms energy: -34.326260 where: bonds (distance) C4'-P energy: -6.300 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -7.814 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -5.763 Dist. restrs. and SS energy: -17.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -120.897563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.897563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.297563 (E_RNA) where: Base-Base interactions energy: -68.117 where: short stacking energy: -32.133 Base-Backbone interact. energy: -0.000 local terms energy: -31.180043 where: bonds (distance) C4'-P energy: -7.121 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -6.300 flat angles P-C4'-P energy: -2.918 tors. eta vs tors. theta energy: -6.627 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -126.197551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.197551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.597551 (E_RNA) where: Base-Base interactions energy: -69.279 where: short stacking energy: -25.072 Base-Backbone interact. energy: -0.907 local terms energy: -34.411398 where: bonds (distance) C4'-P energy: -6.391 bonds (distance) P-C4' energy: -7.538 flat angles C4'-P-C4' energy: -6.507 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -7.734 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -113.869052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.869052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.269052 (E_RNA) where: Base-Base interactions energy: -59.147 where: short stacking energy: -26.121 Base-Backbone interact. energy: 0.724 local terms energy: -33.845882 where: bonds (distance) C4'-P energy: -6.483 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -5.402 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -5.956 Dist. restrs. and SS energy: -21.600 (S_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: 297 Temperature: 1.250000 Total energy: -114.384316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.384316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.784316 (E_RNA) where: Base-Base interactions energy: -64.907 where: short stacking energy: -25.912 Base-Backbone interact. energy: -0.511 local terms energy: -27.366074 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -5.406 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: -2.319 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -108.627359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.627359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.929464 (E_RNA) where: Base-Base interactions energy: -61.086 where: short stacking energy: -29.561 Base-Backbone interact. energy: -0.398 local terms energy: -29.444692 where: bonds (distance) C4'-P energy: -2.926 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -6.278 flat angles P-C4'-P energy: -3.192 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: -17.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -114.731017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.731017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.131017 (E_RNA) where: Base-Base interactions energy: -60.671 where: short stacking energy: -24.758 Base-Backbone interact. energy: -0.000 local terms energy: -32.459786 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -7.873 flat angles C4'-P-C4' energy: -7.074 flat angles P-C4'-P energy: -2.734 tors. eta vs tors. theta energy: -7.314 Dist. restrs. and SS energy: -21.600 (S_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: -128.204658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.204658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.604658 (E_RNA) where: Base-Base interactions energy: -72.411 where: short stacking energy: -32.295 Base-Backbone interact. energy: -0.002 local terms energy: -34.191786 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -6.778 flat angles P-C4'-P energy: -1.361 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: -21.600 (S_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: 298 Temperature: 0.950000 Total energy: -129.890759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.890759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.290759 (E_RNA) where: Base-Base interactions energy: -69.730 where: short stacking energy: -26.837 Base-Backbone interact. energy: -1.053 local terms energy: -37.507383 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -7.545 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -6.783 Dist. restrs. and SS energy: -21.600 (S_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: 298 Temperature: 1.000000 Total energy: -124.853014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.853014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.253014 (E_RNA) where: Base-Base interactions energy: -71.983 where: short stacking energy: -30.100 Base-Backbone interact. energy: -0.866 local terms energy: -30.403975 where: bonds (distance) C4'-P energy: -5.757 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -6.100 flat angles P-C4'-P energy: -4.493 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -121.263249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.263249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.663249 (E_RNA) where: Base-Base interactions energy: -70.867 where: short stacking energy: -33.155 Base-Backbone interact. energy: -0.000 local terms energy: -28.796159 where: bonds (distance) C4'-P energy: -7.162 bonds (distance) P-C4' energy: -4.892 flat angles C4'-P-C4' energy: -7.519 flat angles P-C4'-P energy: -3.088 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -121.219316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.219316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.439983 (E_RNA) where: Base-Base interactions energy: -65.486 where: short stacking energy: -30.680 Base-Backbone interact. energy: -0.001 local terms energy: -35.952737 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -7.241 flat angles C4'-P-C4' energy: -8.362 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -7.989 Dist. restrs. and SS energy: -19.779 (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: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -119.031050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.031050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.431050 (E_RNA) where: Base-Base interactions energy: -67.123 where: short stacking energy: -28.267 Base-Backbone interact. energy: -0.013 local terms energy: -30.295189 where: bonds (distance) C4'-P energy: -7.150 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -4.980 flat angles P-C4'-P energy: -3.049 tors. eta vs tors. theta energy: -5.799 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -122.167172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.167172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.567172 (E_RNA) where: Base-Base interactions energy: -66.550 where: short stacking energy: -27.866 Base-Backbone interact. energy: -0.919 local terms energy: -33.097834 where: bonds (distance) C4'-P energy: -4.810 bonds (distance) P-C4' energy: -8.516 flat angles C4'-P-C4' energy: -8.043 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -113.795726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.795726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.145707 (E_RNA) where: Base-Base interactions energy: -68.452 where: short stacking energy: -16.969 Base-Backbone interact. energy: -0.120 local terms energy: -25.573083 where: bonds (distance) C4'-P energy: -3.974 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -7.308 flat angles P-C4'-P energy: -4.879 tors. eta vs tors. theta energy: -1.136 Dist. restrs. and SS energy: -19.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -121.391276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.391276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.791276 (E_RNA) where: Base-Base interactions energy: -69.259 where: short stacking energy: -31.813 Base-Backbone interact. energy: -0.000 local terms energy: -30.531806 where: bonds (distance) C4'-P energy: -6.548 bonds (distance) P-C4' energy: -7.674 flat angles C4'-P-C4' energy: -8.748 flat angles P-C4'-P energy: -0.881 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -112.542011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.542011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.942011 (E_RNA) where: Base-Base interactions energy: -63.299 where: short stacking energy: -22.675 Base-Backbone interact. energy: -0.074 local terms energy: -27.568719 where: bonds (distance) C4'-P energy: -5.200 bonds (distance) P-C4' energy: -5.776 flat angles C4'-P-C4' energy: -6.035 flat angles P-C4'-P energy: -3.828 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: -21.600 (S_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: -124.443682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.443682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.843682 (E_RNA) where: Base-Base interactions energy: -65.907 where: short stacking energy: -25.790 Base-Backbone interact. energy: -0.000 local terms energy: -36.935929 where: bonds (distance) C4'-P energy: -7.572 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -7.303 flat angles P-C4'-P energy: -4.721 tors. eta vs tors. theta energy: -7.519 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -130.220426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.220426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.620426 (E_RNA) where: Base-Base interactions energy: -73.563 where: short stacking energy: -35.055 Base-Backbone interact. energy: -0.000 local terms energy: -35.056708 where: bonds (distance) C4'-P energy: -6.417 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.835 flat angles P-C4'-P energy: -3.795 tors. eta vs tors. theta energy: -6.686 Dist. restrs. and SS energy: -21.600 (S_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: 299 Temperature: 1.000000 Total energy: -124.506302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.506302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.906302 (E_RNA) where: Base-Base interactions energy: -70.283 where: short stacking energy: -35.559 Base-Backbone interact. energy: -0.720 local terms energy: -31.903944 where: bonds (distance) C4'-P energy: -5.655 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -7.380 flat angles P-C4'-P energy: -4.301 tors. eta vs tors. theta energy: -7.207 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -125.271746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.271746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.671746 (E_RNA) where: Base-Base interactions energy: -67.593 where: short stacking energy: -26.211 Base-Backbone interact. energy: -0.568 local terms energy: -35.510350 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.000 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -6.881 Dist. restrs. and SS energy: -21.600 (S_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: 299 Temperature: 1.100000 Total energy: -123.759446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.759446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.159446 (E_RNA) where: Base-Base interactions energy: -65.716 where: short stacking energy: -30.313 Base-Backbone interact. energy: -0.000 local terms energy: -36.443198 where: bonds (distance) C4'-P energy: -5.712 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -7.975 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -117.899321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.899321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.166169 (E_RNA) where: Base-Base interactions energy: -63.545 where: short stacking energy: -25.634 Base-Backbone interact. energy: -0.002 local terms energy: -34.618689 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -7.755 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: -19.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -117.134614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.134614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.534614 (E_RNA) where: Base-Base interactions energy: -60.582 where: short stacking energy: -27.785 Base-Backbone interact. energy: -0.001 local terms energy: -34.951697 where: bonds (distance) C4'-P energy: -7.187 bonds (distance) P-C4' energy: -5.988 flat angles C4'-P-C4' energy: -7.806 flat angles P-C4'-P energy: -5.735 tors. eta vs tors. theta energy: -8.236 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -109.591586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.591586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.991586 (E_RNA) where: Base-Base interactions energy: -62.540 where: short stacking energy: -24.299 Base-Backbone interact. energy: -0.068 local terms energy: -25.383620 where: bonds (distance) C4'-P energy: -3.559 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -6.037 flat angles P-C4'-P energy: -3.477 tors. eta vs tors. theta energy: -3.649 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -99.956578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.956578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.293931 (E_RNA) where: Base-Base interactions energy: -56.049 where: short stacking energy: -23.168 Base-Backbone interact. energy: -0.028 local terms energy: -24.217229 where: bonds (distance) C4'-P energy: -6.914 bonds (distance) P-C4' energy: -4.210 flat angles C4'-P-C4' energy: -6.586 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: 0.132 Dist. restrs. and SS energy: -19.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -114.758555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.758555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.158555 (E_RNA) where: Base-Base interactions energy: -59.482 where: short stacking energy: -22.087 Base-Backbone interact. energy: -0.268 local terms energy: -33.407882 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -4.801 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: -21.600 (S_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: -127.587010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.587010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.987010 (E_RNA) where: Base-Base interactions energy: -73.103 where: short stacking energy: -26.401 Base-Backbone interact. energy: -0.852 local terms energy: -32.031481 where: bonds (distance) C4'-P energy: -4.616 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -4.913 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -7.816 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -126.998420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.998420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.398420 (E_RNA) where: Base-Base interactions energy: -68.788 where: short stacking energy: -27.724 Base-Backbone interact. energy: -0.011 local terms energy: -36.599388 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.214 flat angles P-C4'-P energy: -5.462 tors. eta vs tors. theta energy: -6.465 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -127.591164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.591164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.991164 (E_RNA) where: Base-Base interactions energy: -73.386 where: short stacking energy: -29.455 Base-Backbone interact. energy: -0.420 local terms energy: -32.185808 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -7.601 flat angles C4'-P-C4' energy: -7.986 flat angles P-C4'-P energy: -3.809 tors. eta vs tors. theta energy: -5.590 Dist. restrs. and SS energy: -21.600 (S_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: 1.050000 Total energy: -127.435945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.435945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.835945 (E_RNA) where: Base-Base interactions energy: -72.652 where: short stacking energy: -33.345 Base-Backbone interact. energy: -0.000 local terms energy: -33.183649 where: bonds (distance) C4'-P energy: -7.716 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -4.944 flat angles P-C4'-P energy: -4.096 tors. eta vs tors. theta energy: -9.077 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -123.372324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.372324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.772324 (E_RNA) where: Base-Base interactions energy: -67.209 where: short stacking energy: -33.148 Base-Backbone interact. energy: -0.004 local terms energy: -34.560037 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -8.213 flat angles P-C4'-P energy: -3.121 tors. eta vs tors. theta energy: -6.899 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -119.891697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.891697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.291697 (E_RNA) where: Base-Base interactions energy: -70.944 where: short stacking energy: -33.822 Base-Backbone interact. energy: -1.054 local terms energy: -26.294206 where: bonds (distance) C4'-P energy: -2.938 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -2.305 tors. eta vs tors. theta energy: -4.156 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -115.862214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.862214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.262214 (E_RNA) where: Base-Base interactions energy: -58.420 where: short stacking energy: -25.029 Base-Backbone interact. energy: -0.008 local terms energy: -35.834225 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -8.517 flat angles C4'-P-C4' energy: -6.289 flat angles P-C4'-P energy: -4.462 tors. eta vs tors. theta energy: -8.642 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -117.608918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.608918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.008918 (E_RNA) where: Base-Base interactions energy: -62.676 where: short stacking energy: -29.505 Base-Backbone interact. energy: -0.000 local terms energy: -33.332533 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -5.184 flat angles C4'-P-C4' energy: -7.560 flat angles P-C4'-P energy: -4.806 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -117.549462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.549462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.949462 (E_RNA) where: Base-Base interactions energy: -66.194 where: short stacking energy: -29.128 Base-Backbone interact. energy: -0.963 local terms energy: -28.791914 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -5.582 flat angles C4'-P-C4' energy: -5.779 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -5.557 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -116.135305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.135305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.535305 (E_RNA) where: Base-Base interactions energy: -69.303 where: short stacking energy: -26.179 Base-Backbone interact. energy: -0.000 local terms energy: -25.231506 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -3.642 flat angles C4'-P-C4' energy: -4.974 flat angles P-C4'-P energy: -2.000 tors. eta vs tors. theta energy: -7.304 Dist. restrs. and SS energy: -21.600 (S_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: -129.990245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.990245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.390245 (E_RNA) where: Base-Base interactions energy: -73.712 where: short stacking energy: -32.622 Base-Backbone interact. energy: -0.000 local terms energy: -34.677628 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -7.290 flat angles C4'-P-C4' energy: -9.014 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -127.922784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.922784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.322784 (E_RNA) where: Base-Base interactions energy: -70.882 where: short stacking energy: -29.666 Base-Backbone interact. energy: -0.095 local terms energy: -35.345173 where: bonds (distance) C4'-P energy: -6.532 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.683 flat angles P-C4'-P energy: -3.806 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -123.494579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.494579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.894579 (E_RNA) where: Base-Base interactions energy: -65.817 where: short stacking energy: -26.903 Base-Backbone interact. energy: -0.807 local terms energy: -35.270443 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -6.385 flat angles C4'-P-C4' energy: -9.338 flat angles P-C4'-P energy: -2.537 tors. eta vs tors. theta energy: -8.834 Dist. restrs. and SS energy: -21.600 (S_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: 301 Temperature: 1.050000 Total energy: -122.070679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.070679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.470679 (E_RNA) where: Base-Base interactions energy: -70.080 where: short stacking energy: -32.259 Base-Backbone interact. energy: -0.684 local terms energy: -29.706678 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -3.512 flat angles C4'-P-C4' energy: -7.857 flat angles P-C4'-P energy: -2.598 tors. eta vs tors. theta energy: -7.832 Dist. restrs. and SS energy: -21.600 (S_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: 1.100000 Total energy: -123.841868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.841868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.278208 (E_RNA) where: Base-Base interactions energy: -72.843 where: short stacking energy: -36.982 Base-Backbone interact. energy: -0.000 local terms energy: -35.434638 where: bonds (distance) C4'-P energy: -5.622 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.572 flat angles P-C4'-P energy: -3.610 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: -15.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -121.027985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.027985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.427985 (E_RNA) where: Base-Base interactions energy: -69.788 where: short stacking energy: -33.128 Base-Backbone interact. energy: -0.000 local terms energy: -29.639894 where: bonds (distance) C4'-P energy: -7.298 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -6.681 flat angles P-C4'-P energy: -1.758 tors. eta vs tors. theta energy: -5.992 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -117.079312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.079312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.479312 (E_RNA) where: Base-Base interactions energy: -65.442 where: short stacking energy: -31.543 Base-Backbone interact. energy: -0.550 local terms energy: -29.488015 where: bonds (distance) C4'-P energy: -5.650 bonds (distance) P-C4' energy: -5.914 flat angles C4'-P-C4' energy: -7.540 flat angles P-C4'-P energy: -5.358 tors. eta vs tors. theta energy: -5.025 Dist. restrs. and SS energy: -21.600 (S_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: 301 Temperature: 1.250000 Total energy: -116.620361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.620361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.728761 (E_RNA) where: Base-Base interactions energy: -68.207 where: short stacking energy: -35.464 Base-Backbone interact. energy: -0.001 local terms energy: -30.521018 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -4.176 flat angles C4'-P-C4' energy: -8.338 flat angles P-C4'-P energy: -2.474 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: -17.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -111.989248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.989248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.389248 (E_RNA) where: Base-Base interactions energy: -57.709 where: short stacking energy: -19.575 Base-Backbone interact. energy: -0.000 local terms energy: -32.680236 where: bonds (distance) C4'-P energy: -5.217 bonds (distance) P-C4' energy: -7.589 flat angles C4'-P-C4' energy: -7.529 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -109.629113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.629113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.639521 (E_RNA) where: Base-Base interactions energy: -63.611 where: short stacking energy: -27.052 Base-Backbone interact. energy: -0.376 local terms energy: -27.652143 where: bonds (distance) C4'-P energy: -5.253 bonds (distance) P-C4' energy: -7.063 flat angles C4'-P-C4' energy: -7.628 flat angles P-C4'-P energy: -0.015 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: -17.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -129.254849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.254849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.654849 (E_RNA) where: Base-Base interactions energy: -73.385 where: short stacking energy: -34.082 Base-Backbone interact. energy: -0.000 local terms energy: -34.269871 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -7.417 flat angles C4'-P-C4' energy: -8.036 flat angles P-C4'-P energy: -3.542 tors. eta vs tors. theta energy: -7.804 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -127.937861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.937861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.337861 (E_RNA) where: Base-Base interactions energy: -73.074 where: short stacking energy: -32.841 Base-Backbone interact. energy: -0.002 local terms energy: -33.262787 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -8.218 flat angles C4'-P-C4' energy: -6.714 flat angles P-C4'-P energy: -3.366 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -121.393410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.393410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.633560 (E_RNA) where: Base-Base interactions energy: -67.087 where: short stacking energy: -31.808 Base-Backbone interact. energy: -0.000 local terms energy: -34.546290 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -6.474 flat angles P-C4'-P energy: -3.755 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: -19.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -126.088082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.088082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.488082 (E_RNA) where: Base-Base interactions energy: -70.088 where: short stacking energy: -31.883 Base-Backbone interact. energy: -0.000 local terms energy: -34.399448 where: bonds (distance) C4'-P energy: -5.353 bonds (distance) P-C4' energy: -8.548 flat angles C4'-P-C4' energy: -8.250 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: -7.767 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -119.800865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.800865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.200865 (E_RNA) where: Base-Base interactions energy: -67.575 where: short stacking energy: -24.509 Base-Backbone interact. energy: -0.000 local terms energy: -30.625817 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -6.237 flat angles P-C4'-P energy: -3.995 tors. eta vs tors. theta energy: -7.438 Dist. restrs. and SS energy: -21.600 (S_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: 302 Temperature: 1.150000 Total energy: -115.159384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.159384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.371012 (E_RNA) where: Base-Base interactions energy: -66.250 where: short stacking energy: -25.885 Base-Backbone interact. energy: -0.046 local terms energy: -29.075125 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -5.679 flat angles P-C4'-P energy: -0.703 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: -19.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -111.996233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.996233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.396233 (E_RNA) where: Base-Base interactions energy: -63.764 where: short stacking energy: -24.327 Base-Backbone interact. energy: -0.000 local terms energy: -26.631978 where: bonds (distance) C4'-P energy: -2.993 bonds (distance) P-C4' energy: -6.842 flat angles C4'-P-C4' energy: -7.086 flat angles P-C4'-P energy: -1.746 tors. eta vs tors. theta energy: -7.965 Dist. restrs. and SS energy: -21.600 (S_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: 302 Temperature: 1.250000 Total energy: -120.907919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.907919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.307919 (E_RNA) where: Base-Base interactions energy: -65.342 where: short stacking energy: -28.369 Base-Backbone interact. energy: -0.001 local terms energy: -33.964171 where: bonds (distance) C4'-P energy: -5.828 bonds (distance) P-C4' energy: -7.502 flat angles C4'-P-C4' energy: -8.622 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -117.241568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.241568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.641568 (E_RNA) where: Base-Base interactions energy: -62.504 where: short stacking energy: -24.768 Base-Backbone interact. energy: -0.001 local terms energy: -33.136835 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -5.770 flat angles P-C4'-P energy: -5.835 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -114.179509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.179509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.560481 (E_RNA) where: Base-Base interactions energy: -65.539 where: short stacking energy: -32.287 Base-Backbone interact. energy: 0.554 local terms energy: -29.575989 where: bonds (distance) C4'-P energy: -3.941 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -6.240 flat angles P-C4'-P energy: -4.322 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: -19.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -128.631204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.631204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.031204 (E_RNA) where: Base-Base interactions energy: -70.379 where: short stacking energy: -30.533 Base-Backbone interact. energy: -1.017 local terms energy: -35.635624 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -6.111 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -8.637 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -125.907754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.907754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.307754 (E_RNA) where: Base-Base interactions energy: -72.066 where: short stacking energy: -33.004 Base-Backbone interact. energy: -0.000 local terms energy: -32.242058 where: bonds (distance) C4'-P energy: -6.748 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -7.502 flat angles P-C4'-P energy: -4.720 tors. eta vs tors. theta energy: -4.471 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -125.204053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.204053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.604053 (E_RNA) where: Base-Base interactions energy: -71.433 where: short stacking energy: -31.078 Base-Backbone interact. energy: -1.209 local terms energy: -30.962319 where: bonds (distance) C4'-P energy: -6.016 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -7.685 flat angles P-C4'-P energy: -0.500 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -120.921133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.921133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.321133 (E_RNA) where: Base-Base interactions energy: -68.510 where: short stacking energy: -26.598 Base-Backbone interact. energy: -0.043 local terms energy: -30.768865 where: bonds (distance) C4'-P energy: -7.374 bonds (distance) P-C4' energy: -6.722 flat angles C4'-P-C4' energy: -6.862 flat angles P-C4'-P energy: -2.884 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: -21.600 (S_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: 303 Temperature: 1.100000 Total energy: -119.699792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.699792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.099792 (E_RNA) where: Base-Base interactions energy: -67.989 where: short stacking energy: -28.471 Base-Backbone interact. energy: -0.000 local terms energy: -30.111019 where: bonds (distance) C4'-P energy: -6.301 bonds (distance) P-C4' energy: -7.628 flat angles C4'-P-C4' energy: -5.451 flat angles P-C4'-P energy: -2.803 tors. eta vs tors. theta energy: -7.928 Dist. restrs. and SS energy: -21.600 (S_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: 303 Temperature: 1.150000 Total energy: -118.951409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.951409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.351409 (E_RNA) where: Base-Base interactions energy: -69.450 where: short stacking energy: -25.986 Base-Backbone interact. energy: -0.337 local terms energy: -27.564788 where: bonds (distance) C4'-P energy: -6.154 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -6.664 flat angles P-C4'-P energy: -2.019 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -118.007525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.007525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.627976 (E_RNA) where: Base-Base interactions energy: -67.087 where: short stacking energy: -33.490 Base-Backbone interact. energy: 1.532 local terms energy: -33.072083 where: bonds (distance) C4'-P energy: -7.035 bonds (distance) P-C4' energy: -6.582 flat angles C4'-P-C4' energy: -7.473 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -6.470 Dist. restrs. and SS energy: -19.380 (S_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: 303 Temperature: 1.250000 Total energy: -113.684843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.684843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.885971 (E_RNA) where: Base-Base interactions energy: -65.059 where: short stacking energy: -30.564 Base-Backbone interact. energy: -0.403 local terms energy: -28.423636 where: bonds (distance) C4'-P energy: -9.153 bonds (distance) P-C4' energy: -6.435 flat angles C4'-P-C4' energy: -5.856 flat angles P-C4'-P energy: -3.314 tors. eta vs tors. theta energy: -3.665 Dist. restrs. and SS energy: -19.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -114.461677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.461677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.861677 (E_RNA) where: Base-Base interactions energy: -64.693 where: short stacking energy: -26.446 Base-Backbone interact. energy: -0.001 local terms energy: -28.167891 where: bonds (distance) C4'-P energy: -6.822 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -6.311 flat angles P-C4'-P energy: -0.647 tors. eta vs tors. theta energy: -5.490 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -110.214223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.214223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.438401 (E_RNA) where: Base-Base interactions energy: -57.692 where: short stacking energy: -20.697 Base-Backbone interact. energy: -0.365 local terms energy: -32.381605 where: bonds (distance) C4'-P energy: -5.207 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -5.401 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: -19.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -128.350074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.350074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.561381 (E_RNA) where: Base-Base interactions energy: -69.002 where: short stacking energy: -32.280 Base-Backbone interact. energy: -1.053 local terms energy: -38.506980 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.448 flat angles P-C4'-P energy: -5.004 tors. eta vs tors. theta energy: -8.942 Dist. restrs. and SS energy: -19.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -128.393929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.393929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.649199 (E_RNA) where: Base-Base interactions energy: -72.263 where: short stacking energy: -37.052 Base-Backbone interact. energy: -0.000 local terms energy: -36.386220 where: bonds (distance) C4'-P energy: -6.496 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -8.333 flat angles P-C4'-P energy: -4.272 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: -19.745 (S_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: 304 Temperature: 1.000000 Total energy: -119.604992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.604992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.004992 (E_RNA) where: Base-Base interactions energy: -69.368 where: short stacking energy: -30.282 Base-Backbone interact. energy: -0.000 local terms energy: -28.636273 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -5.071 flat angles P-C4'-P energy: 0.925 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: -21.600 (S_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: 304 Temperature: 1.050000 Total energy: -124.859702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.859702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.259702 (E_RNA) where: Base-Base interactions energy: -73.384 where: short stacking energy: -31.426 Base-Backbone interact. energy: -1.055 local terms energy: -28.820477 where: bonds (distance) C4'-P energy: -4.694 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -5.740 flat angles P-C4'-P energy: -4.378 tors. eta vs tors. theta energy: -6.263 Dist. restrs. and SS energy: -21.600 (S_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: 304 Temperature: 1.100000 Total energy: -119.934123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.934123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.334123 (E_RNA) where: Base-Base interactions energy: -64.744 where: short stacking energy: -33.558 Base-Backbone interact. energy: -0.002 local terms energy: -33.587990 where: bonds (distance) C4'-P energy: -5.585 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -6.285 flat angles P-C4'-P energy: -3.843 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -117.925809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.925809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.325809 (E_RNA) where: Base-Base interactions energy: -65.207 where: short stacking energy: -24.077 Base-Backbone interact. energy: -0.005 local terms energy: -31.113993 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -7.299 flat angles P-C4'-P energy: -1.851 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -116.732202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.732202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.132202 (E_RNA) where: Base-Base interactions energy: -66.278 where: short stacking energy: -27.707 Base-Backbone interact. energy: -0.074 local terms energy: -28.780048 where: bonds (distance) C4'-P energy: -5.385 bonds (distance) P-C4' energy: -7.652 flat angles C4'-P-C4' energy: -8.301 flat angles P-C4'-P energy: -0.042 tors. eta vs tors. theta energy: -7.401 Dist. restrs. and SS energy: -21.600 (S_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: 304 Temperature: 1.250000 Total energy: -109.609171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.609171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.928050 (E_RNA) where: Base-Base interactions energy: -61.869 where: short stacking energy: -26.044 Base-Backbone interact. energy: -0.001 local terms energy: -28.058224 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -6.914 flat angles C4'-P-C4' energy: -5.997 flat angles P-C4'-P energy: -3.097 tors. eta vs tors. theta energy: -4.648 Dist. restrs. and SS energy: -19.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -116.283950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.283950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.683950 (E_RNA) where: Base-Base interactions energy: -70.008 where: short stacking energy: -30.434 Base-Backbone interact. energy: -0.003 local terms energy: -24.673554 where: bonds (distance) C4'-P energy: -6.664 bonds (distance) P-C4' energy: -7.625 flat angles C4'-P-C4' energy: -6.804 flat angles P-C4'-P energy: 0.582 tors. eta vs tors. theta energy: -4.162 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -113.622398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.622398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.855572 (E_RNA) where: Base-Base interactions energy: -62.384 where: short stacking energy: -29.160 Base-Backbone interact. energy: -0.000 local terms energy: -31.471033 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -8.136 flat angles P-C4'-P energy: -4.906 tors. eta vs tors. theta energy: -3.554 Dist. restrs. and SS energy: -19.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -126.554803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.554803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.954803 (E_RNA) where: Base-Base interactions energy: -67.139 where: short stacking energy: -29.133 Base-Backbone interact. energy: -0.865 local terms energy: -36.950233 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -8.981 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -129.559466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.559466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.959466 (E_RNA) where: Base-Base interactions energy: -75.195 where: short stacking energy: -28.468 Base-Backbone interact. energy: -0.001 local terms energy: -32.763852 where: bonds (distance) C4'-P energy: -5.688 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -7.221 flat angles P-C4'-P energy: -5.552 tors. eta vs tors. theta energy: -5.476 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -126.712677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.712677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.112677 (E_RNA) where: Base-Base interactions energy: -67.564 where: short stacking energy: -29.749 Base-Backbone interact. energy: -0.000 local terms energy: -37.548597 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.175 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: -21.600 (S_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: 305 Temperature: 1.050000 Total energy: -124.695934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.695934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.095934 (E_RNA) where: Base-Base interactions energy: -67.076 where: short stacking energy: -26.523 Base-Backbone interact. energy: -0.141 local terms energy: -35.879000 where: bonds (distance) C4'-P energy: -6.752 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.811 flat angles P-C4'-P energy: -5.389 tors. eta vs tors. theta energy: -7.071 Dist. restrs. and SS energy: -21.600 (S_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: 305 Temperature: 1.100000 Total energy: -119.875725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.875725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.079538 (E_RNA) where: Base-Base interactions energy: -67.269 where: short stacking energy: -30.771 Base-Backbone interact. energy: -1.181 local terms energy: -31.629191 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -7.396 flat angles P-C4'-P energy: -4.435 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: -19.796 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -119.948366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.948366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.348366 (E_RNA) where: Base-Base interactions energy: -67.521 where: short stacking energy: -25.544 Base-Backbone interact. energy: -0.174 local terms energy: -30.653596 where: bonds (distance) C4'-P energy: -3.585 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -7.867 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -7.108 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -113.384261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.384261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.784261 (E_RNA) where: Base-Base interactions energy: -62.499 where: short stacking energy: -25.002 Base-Backbone interact. energy: -0.006 local terms energy: -29.279054 where: bonds (distance) C4'-P energy: -5.994 bonds (distance) P-C4' energy: -4.607 flat angles C4'-P-C4' energy: -6.763 flat angles P-C4'-P energy: -4.455 tors. eta vs tors. theta energy: -7.460 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -113.650640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.650640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.050640 (E_RNA) where: Base-Base interactions energy: -67.300 where: short stacking energy: -21.001 Base-Backbone interact. energy: -0.125 local terms energy: -24.625808 where: bonds (distance) C4'-P energy: -5.630 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -5.479 flat angles P-C4'-P energy: -2.523 tors. eta vs tors. theta energy: -3.020 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -103.343045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.343045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.743045 (E_RNA) where: Base-Base interactions energy: -56.425 where: short stacking energy: -28.151 Base-Backbone interact. energy: -0.006 local terms energy: -25.311572 where: bonds (distance) C4'-P energy: -4.736 bonds (distance) P-C4' energy: -3.846 flat angles C4'-P-C4' energy: -8.031 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -3.352 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -111.051374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.051374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.289380 (E_RNA) where: Base-Base interactions energy: -64.576 where: short stacking energy: -17.022 Base-Backbone interact. energy: -0.001 local terms energy: -26.712814 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -5.337 flat angles C4'-P-C4' energy: -8.535 flat angles P-C4'-P energy: -1.720 tors. eta vs tors. theta energy: -2.895 Dist. restrs. and SS energy: -19.762 (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: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -127.922935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.922935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.322935 (E_RNA) where: Base-Base interactions energy: -69.437 where: short stacking energy: -30.468 Base-Backbone interact. energy: -0.000 local terms energy: -36.885425 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -6.940 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -125.023440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.023440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.423440 (E_RNA) where: Base-Base interactions energy: -71.993 where: short stacking energy: -32.565 Base-Backbone interact. energy: -0.001 local terms energy: -31.429865 where: bonds (distance) C4'-P energy: -6.521 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -6.191 flat angles P-C4'-P energy: -3.677 tors. eta vs tors. theta energy: -5.485 Dist. restrs. and SS energy: -21.600 (S_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: 306 Temperature: 1.000000 Total energy: -125.544430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.544430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.944430 (E_RNA) where: Base-Base interactions energy: -70.943 where: short stacking energy: -27.335 Base-Backbone interact. energy: -0.001 local terms energy: -33.000507 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -5.564 flat angles C4'-P-C4' energy: -7.922 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -122.636605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.636605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.036605 (E_RNA) where: Base-Base interactions energy: -65.180 where: short stacking energy: -31.123 Base-Backbone interact. energy: -0.000 local terms energy: -35.856325 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -7.538 flat angles C4'-P-C4' energy: -7.439 flat angles P-C4'-P energy: -3.697 tors. eta vs tors. theta energy: -8.254 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.100000 Total energy: -118.394994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.394994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.965866 (E_RNA) where: Base-Base interactions energy: -65.920 where: short stacking energy: -31.614 Base-Backbone interact. energy: -0.000 local terms energy: -33.045521 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -6.797 flat angles C4'-P-C4' energy: -7.392 flat angles P-C4'-P energy: -1.790 tors. eta vs tors. theta energy: -8.964 Dist. restrs. and SS energy: -19.429 (S_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: 306 Temperature: 1.150000 Total energy: -116.488613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.488613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.840942 (E_RNA) where: Base-Base interactions energy: -65.292 where: short stacking energy: -27.537 Base-Backbone interact. energy: 0.091 local terms energy: -31.640392 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -6.689 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -3.881 Dist. restrs. and SS energy: -19.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -119.639466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.639466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.039466 (E_RNA) where: Base-Base interactions energy: -65.900 where: short stacking energy: -34.276 Base-Backbone interact. energy: 0.611 local terms energy: -32.750964 where: bonds (distance) C4'-P energy: -6.761 bonds (distance) P-C4' energy: -6.023 flat angles C4'-P-C4' energy: -6.868 flat angles P-C4'-P energy: -5.453 tors. eta vs tors. theta energy: -7.647 Dist. restrs. and SS energy: -21.600 (S_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: 306 Temperature: 1.250000 Total energy: -120.176440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.176440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.576440 (E_RNA) where: Base-Base interactions energy: -69.095 where: short stacking energy: -29.279 Base-Backbone interact. energy: 0.811 local terms energy: -30.292957 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -7.034 flat angles C4'-P-C4' energy: -3.440 flat angles P-C4'-P energy: -3.082 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -111.501066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.501066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.958182 (E_RNA) where: Base-Base interactions energy: -58.975 where: short stacking energy: -30.792 Base-Backbone interact. energy: -0.000 local terms energy: -32.983149 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -5.649 flat angles C4'-P-C4' energy: -8.305 flat angles P-C4'-P energy: -4.115 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: -19.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -110.595163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.595163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.640826 (E_RNA) where: Base-Base interactions energy: -66.744 where: short stacking energy: -28.913 Base-Backbone interact. energy: -0.000 local terms energy: -26.897017 where: bonds (distance) C4'-P energy: -3.975 bonds (distance) P-C4' energy: -7.624 flat angles C4'-P-C4' energy: -6.078 flat angles P-C4'-P energy: -4.840 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: -16.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -125.757353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.757353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.076759 (E_RNA) where: Base-Base interactions energy: -74.274 where: short stacking energy: -25.328 Base-Backbone interact. energy: -0.001 local terms energy: -31.802044 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -7.564 flat angles C4'-P-C4' energy: -6.607 flat angles P-C4'-P energy: -3.452 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: -19.681 (S_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: 307 Temperature: 0.950000 Total energy: -127.838248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.838248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.238248 (E_RNA) where: Base-Base interactions energy: -70.108 where: short stacking energy: -33.536 Base-Backbone interact. energy: -0.000 local terms energy: -36.130184 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.168 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: -21.600 (S_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: 307 Temperature: 1.000000 Total energy: -125.772580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.772580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.172580 (E_RNA) where: Base-Base interactions energy: -72.746 where: short stacking energy: -30.102 Base-Backbone interact. energy: -0.399 local terms energy: -31.027157 where: bonds (distance) C4'-P energy: -5.749 bonds (distance) P-C4' energy: -7.576 flat angles C4'-P-C4' energy: -6.262 flat angles P-C4'-P energy: -3.698 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -114.261687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.261687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.658898 (E_RNA) where: Base-Base interactions energy: -65.372 where: short stacking energy: -20.364 Base-Backbone interact. energy: -0.154 local terms energy: -29.132741 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -4.065 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -4.003 Dist. restrs. and SS energy: -19.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -127.961283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.961283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.354708 (E_RNA) where: Base-Base interactions energy: -72.984 where: short stacking energy: -34.357 Base-Backbone interact. energy: -0.000 local terms energy: -35.370732 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -8.688 flat angles P-C4'-P energy: -0.717 tors. eta vs tors. theta energy: -8.184 Dist. restrs. and SS energy: -19.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -119.609392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.609392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.952312 (E_RNA) where: Base-Base interactions energy: -68.301 where: short stacking energy: -26.998 Base-Backbone interact. energy: -0.001 local terms energy: -31.650019 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -7.461 flat angles P-C4'-P energy: -5.032 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: -19.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -112.536815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.536815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.809533 (E_RNA) where: Base-Base interactions energy: -59.222 where: short stacking energy: -28.215 Base-Backbone interact. energy: -0.004 local terms energy: -33.583898 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -6.741 flat angles P-C4'-P energy: -3.452 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: -19.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -118.970385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.970385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.370385 (E_RNA) where: Base-Base interactions energy: -61.988 where: short stacking energy: -29.178 Base-Backbone interact. energy: -0.140 local terms energy: -35.243132 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -8.356 flat angles P-C4'-P energy: -3.479 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -114.790561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.790561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.190561 (E_RNA) where: Base-Base interactions energy: -59.087 where: short stacking energy: -28.005 Base-Backbone interact. energy: -0.002 local terms energy: -34.101533 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -7.013 flat angles C4'-P-C4' energy: -7.210 flat angles P-C4'-P energy: -4.924 tors. eta vs tors. theta energy: -7.800 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -111.724600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.724600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.124600 (E_RNA) where: Base-Base interactions energy: -62.591 where: short stacking energy: -27.399 Base-Backbone interact. energy: -0.000 local terms energy: -27.533379 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -4.065 flat angles C4'-P-C4' energy: -6.753 flat angles P-C4'-P energy: -2.368 tors. eta vs tors. theta energy: -6.006 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -126.136648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.136648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.536648 (E_RNA) where: Base-Base interactions energy: -69.632 where: short stacking energy: -27.935 Base-Backbone interact. energy: 0.274 local terms energy: -35.178937 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.329 flat angles P-C4'-P energy: -3.314 tors. eta vs tors. theta energy: -6.106 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -126.024605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.024605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.424605 (E_RNA) where: Base-Base interactions energy: -71.563 where: short stacking energy: -31.143 Base-Backbone interact. energy: -0.010 local terms energy: -32.851625 where: bonds (distance) C4'-P energy: -7.175 bonds (distance) P-C4' energy: -7.466 flat angles C4'-P-C4' energy: -5.607 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: -21.600 (S_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: 308 Temperature: 1.000000 Total energy: -124.725094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.725094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.125094 (E_RNA) where: Base-Base interactions energy: -70.864 where: short stacking energy: -30.812 Base-Backbone interact. energy: -0.920 local terms energy: -31.341855 where: bonds (distance) C4'-P energy: -5.191 bonds (distance) P-C4' energy: -7.070 flat angles C4'-P-C4' energy: -7.113 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -6.954 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -111.875425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.875425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.580825 (E_RNA) where: Base-Base interactions energy: -64.803 where: short stacking energy: -29.811 Base-Backbone interact. energy: -0.151 local terms energy: -29.626806 where: bonds (distance) C4'-P energy: -3.394 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -6.303 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: -4.696 Dist. restrs. and SS energy: -17.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -118.041561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.041561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.441561 (E_RNA) where: Base-Base interactions energy: -64.327 where: short stacking energy: -27.247 Base-Backbone interact. energy: -0.802 local terms energy: -31.312218 where: bonds (distance) C4'-P energy: -6.259 bonds (distance) P-C4' energy: -9.041 flat angles C4'-P-C4' energy: -6.438 flat angles P-C4'-P energy: -3.540 tors. eta vs tors. theta energy: -6.034 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -117.077490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.077490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.477490 (E_RNA) where: Base-Base interactions energy: -65.049 where: short stacking energy: -25.854 Base-Backbone interact. energy: -0.636 local terms energy: -29.791847 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -3.432 flat angles C4'-P-C4' energy: -6.834 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -117.486684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.486684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.886684 (E_RNA) where: Base-Base interactions energy: -59.118 where: short stacking energy: -21.060 Base-Backbone interact. energy: -0.001 local terms energy: -36.767024 where: bonds (distance) C4'-P energy: -7.452 bonds (distance) P-C4' energy: -7.665 flat angles C4'-P-C4' energy: -9.237 flat angles P-C4'-P energy: -5.146 tors. eta vs tors. theta energy: -7.266 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -119.368886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.368886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.768886 (E_RNA) where: Base-Base interactions energy: -64.559 where: short stacking energy: -29.175 Base-Backbone interact. energy: -0.851 local terms energy: -32.358926 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -2.648 flat angles C4'-P-C4' energy: -7.574 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -9.587 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -110.845797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.845797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.245797 (E_RNA) where: Base-Base interactions energy: -62.730 where: short stacking energy: -20.022 Base-Backbone interact. energy: -0.212 local terms energy: -26.303276 where: bonds (distance) C4'-P energy: -5.858 bonds (distance) P-C4' energy: -8.218 flat angles C4'-P-C4' energy: -5.482 flat angles P-C4'-P energy: -1.884 tors. eta vs tors. theta energy: -4.861 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -108.848638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.848638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.306293 (E_RNA) where: Base-Base interactions energy: -61.087 where: short stacking energy: -31.304 Base-Backbone interact. energy: -0.211 local terms energy: -28.008002 where: bonds (distance) C4'-P energy: -0.971 bonds (distance) P-C4' energy: -6.964 flat angles C4'-P-C4' energy: -8.052 flat angles P-C4'-P energy: -3.828 tors. eta vs tors. theta energy: -8.193 Dist. restrs. and SS energy: -19.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -128.697459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.697459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.097459 (E_RNA) where: Base-Base interactions energy: -70.758 where: short stacking energy: -32.472 Base-Backbone interact. energy: -1.054 local terms energy: -35.286023 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -8.078 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -5.932 Dist. restrs. and SS energy: -21.600 (S_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: 309 Temperature: 0.950000 Total energy: -126.151382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.151382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.551382 (E_RNA) where: Base-Base interactions energy: -72.512 where: short stacking energy: -25.862 Base-Backbone interact. energy: -0.007 local terms energy: -32.031888 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -6.291 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: -21.600 (S_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: 309 Temperature: 1.000000 Total energy: -128.308999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.308999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.546142 (E_RNA) where: Base-Base interactions energy: -75.100 where: short stacking energy: -31.359 Base-Backbone interact. energy: 0.460 local terms energy: -33.907014 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -6.097 flat angles C4'-P-C4' energy: -8.726 flat angles P-C4'-P energy: -4.701 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: -19.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -118.064332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.064332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.293040 (E_RNA) where: Base-Base interactions energy: -66.616 where: short stacking energy: -28.373 Base-Backbone interact. energy: -0.015 local terms energy: -31.662150 where: bonds (distance) C4'-P energy: -5.154 bonds (distance) P-C4' energy: -7.259 flat angles C4'-P-C4' energy: -7.290 flat angles P-C4'-P energy: -4.585 tors. eta vs tors. theta energy: -7.374 Dist. restrs. and SS energy: -19.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -118.349695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.349695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.749695 (E_RNA) where: Base-Base interactions energy: -68.265 where: short stacking energy: -27.081 Base-Backbone interact. energy: -0.002 local terms energy: -28.482356 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -2.981 flat angles C4'-P-C4' energy: -7.285 flat angles P-C4'-P energy: -2.527 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -116.123559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.123559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.360446 (E_RNA) where: Base-Base interactions energy: -70.793 where: short stacking energy: -31.166 Base-Backbone interact. energy: -0.003 local terms energy: -25.563933 where: bonds (distance) C4'-P energy: -5.908 bonds (distance) P-C4' energy: -6.730 flat angles C4'-P-C4' energy: -7.866 flat angles P-C4'-P energy: 0.062 tors. eta vs tors. theta energy: -5.121 Dist. restrs. and SS energy: -19.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -116.162804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.162804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.696648 (E_RNA) where: Base-Base interactions energy: -65.896 where: short stacking energy: -27.808 Base-Backbone interact. energy: -0.619 local terms energy: -32.182337 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -6.423 flat angles C4'-P-C4' energy: -6.193 flat angles P-C4'-P energy: -3.276 tors. eta vs tors. theta energy: -9.199 Dist. restrs. and SS energy: -17.466 (S_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: 309 Temperature: 1.250000 Total energy: -115.052667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.052667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.452667 (E_RNA) where: Base-Base interactions energy: -60.781 where: short stacking energy: -27.149 Base-Backbone interact. energy: -0.003 local terms energy: -32.668637 where: bonds (distance) C4'-P energy: -3.896 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -8.635 flat angles P-C4'-P energy: -5.369 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -112.654448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.654448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.715779 (E_RNA) where: Base-Base interactions energy: -68.885 where: short stacking energy: -23.912 Base-Backbone interact. energy: -0.172 local terms energy: -28.658307 where: bonds (distance) C4'-P energy: -4.028 bonds (distance) P-C4' energy: -5.246 flat angles C4'-P-C4' energy: -7.662 flat angles P-C4'-P energy: -5.607 tors. eta vs tors. theta energy: -6.114 Dist. restrs. and SS energy: -14.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -112.863272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.863272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.079421 (E_RNA) where: Base-Base interactions energy: -61.381 where: short stacking energy: -25.758 Base-Backbone interact. energy: -0.041 local terms energy: -31.658022 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.676 flat angles P-C4'-P energy: -1.288 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: -19.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -130.026305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.026305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.426305 (E_RNA) where: Base-Base interactions energy: -70.755 where: short stacking energy: -33.525 Base-Backbone interact. energy: -1.053 local terms energy: -36.618586 where: bonds (distance) C4'-P energy: -6.479 bonds (distance) P-C4' energy: -6.812 flat angles C4'-P-C4' energy: -8.572 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -7.723 Dist. restrs. and SS energy: -21.600 (S_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: 310 Temperature: 0.950000 Total energy: -126.541095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.541095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.941095 (E_RNA) where: Base-Base interactions energy: -71.635 where: short stacking energy: -29.673 Base-Backbone interact. energy: -0.000 local terms energy: -33.305518 where: bonds (distance) C4'-P energy: -6.061 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -8.788 flat angles P-C4'-P energy: -1.465 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -125.154539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.154539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.449292 (E_RNA) where: Base-Base interactions energy: -71.931 where: short stacking energy: -31.271 Base-Backbone interact. energy: -0.035 local terms energy: -37.483370 where: bonds (distance) C4'-P energy: -8.105 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -8.287 flat angles P-C4'-P energy: -3.607 tors. eta vs tors. theta energy: -8.815 Dist. restrs. and SS energy: -15.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -126.776198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.776198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.176198 (E_RNA) where: Base-Base interactions energy: -67.015 where: short stacking energy: -31.623 Base-Backbone interact. energy: -0.920 local terms energy: -37.241356 where: bonds (distance) C4'-P energy: -5.642 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -8.885 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -8.058 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -119.421577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.421577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.509132 (E_RNA) where: Base-Base interactions energy: -66.041 where: short stacking energy: -28.447 Base-Backbone interact. energy: -0.000 local terms energy: -37.467489 where: bonds (distance) C4'-P energy: -7.075 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.799 flat angles P-C4'-P energy: -4.934 tors. eta vs tors. theta energy: -8.340 Dist. restrs. and SS energy: -15.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -121.078029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.078029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.744506 (E_RNA) where: Base-Base interactions energy: -68.674 where: short stacking energy: -37.275 Base-Backbone interact. energy: 1.183 local terms energy: -36.253550 where: bonds (distance) C4'-P energy: -6.549 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -9.100 flat angles P-C4'-P energy: -2.680 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: -17.334 (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: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -117.883995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.883995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.283995 (E_RNA) where: Base-Base interactions energy: -64.111 where: short stacking energy: -24.486 Base-Backbone interact. energy: -0.003 local terms energy: -32.169683 where: bonds (distance) C4'-P energy: -6.070 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -7.399 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: -5.321 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -109.632352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.632352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.032352 (E_RNA) where: Base-Base interactions energy: -63.753 where: short stacking energy: -31.668 Base-Backbone interact. energy: 0.381 local terms energy: -24.660508 where: bonds (distance) C4'-P energy: -4.917 bonds (distance) P-C4' energy: -2.914 flat angles C4'-P-C4' energy: -9.522 flat angles P-C4'-P energy: -1.695 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -118.857129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.857129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.257129 (E_RNA) where: Base-Base interactions energy: -66.370 where: short stacking energy: -17.791 Base-Backbone interact. energy: -0.018 local terms energy: -30.869071 where: bonds (distance) C4'-P energy: -6.640 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -7.065 flat angles P-C4'-P energy: -3.347 tors. eta vs tors. theta energy: -4.007 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -112.522030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.522030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.591903 (E_RNA) where: Base-Base interactions energy: -59.371 where: short stacking energy: -28.153 Base-Backbone interact. energy: -0.002 local terms energy: -35.218709 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -6.177 flat angles C4'-P-C4' energy: -6.733 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -8.051 Dist. restrs. and SS energy: -17.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -131.098770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.098770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.498770 (E_RNA) where: Base-Base interactions energy: -76.440 where: short stacking energy: -30.602 Base-Backbone interact. energy: -0.001 local terms energy: -33.058332 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -3.974 flat angles C4'-P-C4' energy: -9.179 flat angles P-C4'-P energy: -2.468 tors. eta vs tors. theta energy: -8.740 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -127.022828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.022828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.422828 (E_RNA) where: Base-Base interactions energy: -69.236 where: short stacking energy: -29.176 Base-Backbone interact. energy: -0.041 local terms energy: -36.145543 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -8.186 flat angles P-C4'-P energy: -1.346 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: -21.600 (S_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: 1.000000 Total energy: -126.504001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.504001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.904001 (E_RNA) where: Base-Base interactions energy: -71.051 where: short stacking energy: -28.698 Base-Backbone interact. energy: -0.617 local terms energy: -33.236328 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -5.486 flat angles C4'-P-C4' energy: -6.368 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -126.406332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.406332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.806332 (E_RNA) where: Base-Base interactions energy: -65.009 where: short stacking energy: -29.306 Base-Backbone interact. energy: -0.004 local terms energy: -39.793729 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -6.688 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: -8.447 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -118.683449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.683449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.083449 (E_RNA) where: Base-Base interactions energy: -63.848 where: short stacking energy: -25.881 Base-Backbone interact. energy: -0.633 local terms energy: -32.602284 where: bonds (distance) C4'-P energy: -6.635 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -7.737 flat angles P-C4'-P energy: -5.007 tors. eta vs tors. theta energy: -5.108 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -120.843160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.843160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.243160 (E_RNA) where: Base-Base interactions energy: -65.275 where: short stacking energy: -23.230 Base-Backbone interact. energy: -0.000 local terms energy: -33.968422 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -7.457 flat angles P-C4'-P energy: -5.973 tors. eta vs tors. theta energy: -5.686 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -116.293857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.293857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.693857 (E_RNA) where: Base-Base interactions energy: -69.995 where: short stacking energy: -28.010 Base-Backbone interact. energy: -0.686 local terms energy: -24.012833 where: bonds (distance) C4'-P energy: -1.014 bonds (distance) P-C4' energy: -6.618 flat angles C4'-P-C4' energy: -5.521 flat angles P-C4'-P energy: -2.904 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -116.225536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.225536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.625536 (E_RNA) where: Base-Base interactions energy: -64.468 where: short stacking energy: -25.298 Base-Backbone interact. energy: -0.532 local terms energy: -29.625499 where: bonds (distance) C4'-P energy: -5.501 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -6.509 flat angles P-C4'-P energy: -2.846 tors. eta vs tors. theta energy: -6.630 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -118.729895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.729895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.129895 (E_RNA) where: Base-Base interactions energy: -68.547 where: short stacking energy: -26.591 Base-Backbone interact. energy: -0.809 local terms energy: -27.774329 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -5.177 flat angles C4'-P-C4' energy: -5.347 flat angles P-C4'-P energy: -2.906 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -118.557244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.557244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.784392 (E_RNA) where: Base-Base interactions energy: -61.867 where: short stacking energy: -27.839 Base-Backbone interact. energy: -0.000 local terms energy: -36.917488 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -7.739 flat angles C4'-P-C4' energy: -7.750 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -6.146 Dist. restrs. and SS energy: -19.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -132.199837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.199837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.599837 (E_RNA) where: Base-Base interactions energy: -72.961 where: short stacking energy: -29.148 Base-Backbone interact. energy: -0.000 local terms energy: -37.638299 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -6.407 flat angles P-C4'-P energy: -5.705 tors. eta vs tors. theta energy: -7.680 Dist. restrs. and SS energy: -21.600 (S_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: 312 Temperature: 0.950000 Total energy: -127.959925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.959925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.359925 (E_RNA) where: Base-Base interactions energy: -70.666 where: short stacking energy: -31.279 Base-Backbone interact. energy: -1.053 local terms energy: -34.640627 where: bonds (distance) C4'-P energy: -5.679 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.949 flat angles P-C4'-P energy: -5.956 tors. eta vs tors. theta energy: -5.737 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -125.645597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.645597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.045597 (E_RNA) where: Base-Base interactions energy: -67.707 where: short stacking energy: -30.211 Base-Backbone interact. energy: -0.000 local terms energy: -36.338289 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -6.942 flat angles C4'-P-C4' energy: -9.018 flat angles P-C4'-P energy: -5.149 tors. eta vs tors. theta energy: -7.997 Dist. restrs. and SS energy: -21.600 (S_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: 1.050000 Total energy: -127.999222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.999222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.399222 (E_RNA) where: Base-Base interactions energy: -69.330 where: short stacking energy: -31.472 Base-Backbone interact. energy: -0.000 local terms energy: -37.069382 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -7.005 flat angles P-C4'-P energy: -4.715 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -122.687043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.687043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.087043 (E_RNA) where: Base-Base interactions energy: -64.961 where: short stacking energy: -28.762 Base-Backbone interact. energy: -0.000 local terms energy: -36.126175 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -8.482 flat angles P-C4'-P energy: -3.416 tors. eta vs tors. theta energy: -8.217 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -129.180556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.180556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.580556 (E_RNA) where: Base-Base interactions energy: -70.199 where: short stacking energy: -34.798 Base-Backbone interact. energy: -0.000 local terms energy: -37.380961 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -8.105 flat angles P-C4'-P energy: -4.697 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -114.609048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.609048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.009048 (E_RNA) where: Base-Base interactions energy: -63.406 where: short stacking energy: -23.987 Base-Backbone interact. energy: -0.001 local terms energy: -29.602498 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -6.452 flat angles P-C4'-P energy: -1.285 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: -21.600 (S_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: 312 Temperature: 1.250000 Total energy: -119.363886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.363886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.763886 (E_RNA) where: Base-Base interactions energy: -64.135 where: short stacking energy: -26.133 Base-Backbone interact. energy: 0.262 local terms energy: -33.891226 where: bonds (distance) C4'-P energy: -7.020 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -5.204 flat angles P-C4'-P energy: -4.483 tors. eta vs tors. theta energy: -8.056 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -107.685351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.685351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.085351 (E_RNA) where: Base-Base interactions energy: -63.454 where: short stacking energy: -20.751 Base-Backbone interact. energy: -0.000 local terms energy: -22.630748 where: bonds (distance) C4'-P energy: -4.364 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -5.183 flat angles P-C4'-P energy: -1.268 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -108.644017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.644017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.929862 (E_RNA) where: Base-Base interactions energy: -60.646 where: short stacking energy: -27.979 Base-Backbone interact. energy: -0.001 local terms energy: -28.282754 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -6.063 flat angles P-C4'-P energy: -2.455 tors. eta vs tors. theta energy: -4.919 Dist. restrs. and SS energy: -19.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -132.262083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.262083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.662083 (E_RNA) where: Base-Base interactions energy: -72.103 where: short stacking energy: -29.295 Base-Backbone interact. energy: -0.865 local terms energy: -37.694184 where: bonds (distance) C4'-P energy: -8.698 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -9.363 flat angles P-C4'-P energy: -3.749 tors. eta vs tors. theta energy: -6.303 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -132.279579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.279579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.679579 (E_RNA) where: Base-Base interactions energy: -75.562 where: short stacking energy: -31.963 Base-Backbone interact. energy: -0.003 local terms energy: -35.114446 where: bonds (distance) C4'-P energy: -7.084 bonds (distance) P-C4' energy: -7.634 flat angles C4'-P-C4' energy: -8.258 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -124.929057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.929057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.329057 (E_RNA) where: Base-Base interactions energy: -75.353 where: short stacking energy: -29.088 Base-Backbone interact. energy: -0.866 local terms energy: -27.110173 where: bonds (distance) C4'-P energy: -5.626 bonds (distance) P-C4' energy: -4.868 flat angles C4'-P-C4' energy: -5.578 flat angles P-C4'-P energy: -4.084 tors. eta vs tors. theta energy: -6.954 Dist. restrs. and SS energy: -21.600 (S_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: 1.050000 Total energy: -121.079231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.079231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.479231 (E_RNA) where: Base-Base interactions energy: -67.420 where: short stacking energy: -28.684 Base-Backbone interact. energy: -0.000 local terms energy: -32.058725 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -7.625 flat angles P-C4'-P energy: -4.610 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -125.943981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.943981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.343981 (E_RNA) where: Base-Base interactions energy: -69.792 where: short stacking energy: -29.619 Base-Backbone interact. energy: -1.182 local terms energy: -33.370215 where: bonds (distance) C4'-P energy: -5.903 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -6.582 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -6.357 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -117.470460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.470460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.129579 (E_RNA) where: Base-Base interactions energy: -66.067 where: short stacking energy: -36.116 Base-Backbone interact. energy: -0.000 local terms energy: -34.062562 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -7.385 flat angles C4'-P-C4' energy: -6.678 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -7.086 Dist. restrs. and SS energy: -17.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -121.097725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.097725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.497725 (E_RNA) where: Base-Base interactions energy: -71.569 where: short stacking energy: -19.571 Base-Backbone interact. energy: -0.018 local terms energy: -27.910672 where: bonds (distance) C4'-P energy: -6.221 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -6.882 flat angles P-C4'-P energy: -1.658 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -117.750191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.750191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.150191 (E_RNA) where: Base-Base interactions energy: -66.117 where: short stacking energy: -31.811 Base-Backbone interact. energy: 0.237 local terms energy: -30.270949 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -7.826 flat angles P-C4'-P energy: -2.189 tors. eta vs tors. theta energy: -4.809 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -115.741688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.741688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.997822 (E_RNA) where: Base-Base interactions energy: -64.150 where: short stacking energy: -29.485 Base-Backbone interact. energy: -0.766 local terms energy: -31.082163 where: bonds (distance) C4'-P energy: -5.697 bonds (distance) P-C4' energy: -3.643 flat angles C4'-P-C4' energy: -6.834 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -8.351 Dist. restrs. and SS energy: -19.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -111.723200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.723200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.123200 (E_RNA) where: Base-Base interactions energy: -62.967 where: short stacking energy: -26.836 Base-Backbone interact. energy: -0.000 local terms energy: -27.155858 where: bonds (distance) C4'-P energy: -6.991 bonds (distance) P-C4' energy: -7.057 flat angles C4'-P-C4' energy: -6.259 flat angles P-C4'-P energy: -0.910 tors. eta vs tors. theta energy: -5.938 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -130.454403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.454403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.854403 (E_RNA) where: Base-Base interactions energy: -69.983 where: short stacking energy: -35.580 Base-Backbone interact. energy: -0.000 local terms energy: -38.871607 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -9.000 flat angles P-C4'-P energy: -4.669 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -125.644937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.644937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.044937 (E_RNA) where: Base-Base interactions energy: -72.634 where: short stacking energy: -23.081 Base-Backbone interact. energy: -1.137 local terms energy: -30.274400 where: bonds (distance) C4'-P energy: -5.862 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -8.864 flat angles P-C4'-P energy: -3.351 tors. eta vs tors. theta energy: -3.600 Dist. restrs. and SS energy: -21.600 (S_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: 1.000000 Total energy: -129.614979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.614979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.014979 (E_RNA) where: Base-Base interactions energy: -76.429 where: short stacking energy: -32.645 Base-Backbone interact. energy: 0.509 local terms energy: -32.095108 where: bonds (distance) C4'-P energy: -7.899 bonds (distance) P-C4' energy: -8.437 flat angles C4'-P-C4' energy: -7.952 flat angles P-C4'-P energy: -3.633 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: -21.600 (S_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: 314 Temperature: 1.050000 Total energy: -124.502281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.502281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.902281 (E_RNA) where: Base-Base interactions energy: -72.913 where: short stacking energy: -19.475 Base-Backbone interact. energy: -0.292 local terms energy: -29.697046 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -7.256 flat angles C4'-P-C4' energy: -6.584 flat angles P-C4'-P energy: -5.427 tors. eta vs tors. theta energy: -2.896 Dist. restrs. and SS energy: -21.600 (S_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: 314 Temperature: 1.100000 Total energy: -124.532917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.532917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.932917 (E_RNA) where: Base-Base interactions energy: -65.595 where: short stacking energy: -29.522 Base-Backbone interact. energy: -0.841 local terms energy: -36.496505 where: bonds (distance) C4'-P energy: -7.372 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -8.262 flat angles P-C4'-P energy: -3.669 tors. eta vs tors. theta energy: -8.099 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -118.523924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.523924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.923924 (E_RNA) where: Base-Base interactions energy: -69.818 where: short stacking energy: -27.191 Base-Backbone interact. energy: -0.004 local terms energy: -27.101470 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.063 flat angles P-C4'-P energy: -1.123 tors. eta vs tors. theta energy: -3.857 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -121.693042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.693042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.093042 (E_RNA) where: Base-Base interactions energy: -66.948 where: short stacking energy: -27.847 Base-Backbone interact. energy: -0.000 local terms energy: -33.145174 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -3.195 flat angles C4'-P-C4' energy: -9.134 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -5.903 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -119.218191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.218191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.807436 (E_RNA) where: Base-Base interactions energy: -63.020 where: short stacking energy: -33.514 Base-Backbone interact. energy: -0.000 local terms energy: -36.786693 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -8.258 flat angles P-C4'-P energy: -5.689 tors. eta vs tors. theta energy: -8.130 Dist. restrs. and SS energy: -19.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -113.175842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.175842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.505822 (E_RNA) where: Base-Base interactions energy: -63.045 where: short stacking energy: -27.684 Base-Backbone interact. energy: -0.076 local terms energy: -30.384469 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -6.376 flat angles P-C4'-P energy: -4.945 tors. eta vs tors. theta energy: -3.103 Dist. restrs. and SS energy: -19.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -110.499222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.499222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.734149 (E_RNA) where: Base-Base interactions energy: -62.888 where: short stacking energy: -29.163 Base-Backbone interact. energy: -0.000 local terms energy: -27.846519 where: bonds (distance) C4'-P energy: -4.499 bonds (distance) P-C4' energy: -5.607 flat angles C4'-P-C4' energy: -5.941 flat angles P-C4'-P energy: -4.040 tors. eta vs tors. theta energy: -7.759 Dist. restrs. and SS energy: -19.765 (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: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -130.624295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.624295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.024295 (E_RNA) where: Base-Base interactions energy: -73.335 where: short stacking energy: -28.642 Base-Backbone interact. energy: -0.209 local terms energy: -35.481032 where: bonds (distance) C4'-P energy: -8.217 bonds (distance) P-C4' energy: -6.024 flat angles C4'-P-C4' energy: -6.666 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -124.013432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.013432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.413432 (E_RNA) where: Base-Base interactions energy: -70.271 where: short stacking energy: -30.956 Base-Backbone interact. energy: -0.001 local terms energy: -32.141811 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -6.684 flat angles C4'-P-C4' energy: -5.884 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -5.428 Dist. restrs. and SS energy: -21.600 (S_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: 315 Temperature: 1.000000 Total energy: -124.561310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.561310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.961310 (E_RNA) where: Base-Base interactions energy: -62.390 where: short stacking energy: -26.303 Base-Backbone interact. energy: -1.054 local terms energy: -39.518080 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -8.423 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -7.823 Dist. restrs. and SS energy: -21.600 (S_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: 315 Temperature: 1.050000 Total energy: -126.580682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.580682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.980682 (E_RNA) where: Base-Base interactions energy: -69.492 where: short stacking energy: -34.719 Base-Backbone interact. energy: -0.786 local terms energy: -34.702261 where: bonds (distance) C4'-P energy: -5.634 bonds (distance) P-C4' energy: -7.925 flat angles C4'-P-C4' energy: -8.922 flat angles P-C4'-P energy: -3.925 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -117.220345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.220345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.468128 (E_RNA) where: Base-Base interactions energy: -73.251 where: short stacking energy: -15.350 Base-Backbone interact. energy: -0.023 local terms energy: -24.194387 where: bonds (distance) C4'-P energy: -4.632 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.693 flat angles P-C4'-P energy: -2.255 tors. eta vs tors. theta energy: -1.526 Dist. restrs. and SS energy: -19.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -123.307186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.307186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.707186 (E_RNA) where: Base-Base interactions energy: -66.340 where: short stacking energy: -28.349 Base-Backbone interact. energy: -0.156 local terms energy: -35.210571 where: bonds (distance) C4'-P energy: -7.323 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -6.760 flat angles P-C4'-P energy: -4.384 tors. eta vs tors. theta energy: -8.361 Dist. restrs. and SS energy: -21.600 (S_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: 315 Temperature: 1.200000 Total energy: -117.442175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.442175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.842175 (E_RNA) where: Base-Base interactions energy: -67.807 where: short stacking energy: -28.078 Base-Backbone interact. energy: -0.012 local terms energy: -28.022933 where: bonds (distance) C4'-P energy: -5.025 bonds (distance) P-C4' energy: -6.846 flat angles C4'-P-C4' energy: -6.087 flat angles P-C4'-P energy: -4.087 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -116.811447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.811447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.492049 (E_RNA) where: Base-Base interactions energy: -64.396 where: short stacking energy: -30.049 Base-Backbone interact. energy: -0.041 local terms energy: -35.054788 where: bonds (distance) C4'-P energy: -6.761 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -8.409 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -5.622 Dist. restrs. and SS energy: -17.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -118.165400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.165400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.414427 (E_RNA) where: Base-Base interactions energy: -67.126 where: short stacking energy: -25.766 Base-Backbone interact. energy: 1.873 local terms energy: -33.161304 where: bonds (distance) C4'-P energy: -6.532 bonds (distance) P-C4' energy: -6.938 flat angles C4'-P-C4' energy: -9.000 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -4.793 Dist. restrs. and SS energy: -19.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -113.850199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.850199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.987913 (E_RNA) where: Base-Base interactions energy: -64.325 where: short stacking energy: -29.784 Base-Backbone interact. energy: -0.000 local terms energy: -31.662533 where: bonds (distance) C4'-P energy: -6.388 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -4.572 flat angles P-C4'-P energy: -4.913 tors. eta vs tors. theta energy: -7.770 Dist. restrs. and SS energy: -17.862 (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: 316 Temperature: 0.900000 Total energy: -129.600692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.600692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.000692 (E_RNA) where: Base-Base interactions energy: -75.837 where: short stacking energy: -27.279 Base-Backbone interact. energy: -0.076 local terms energy: -32.087305 where: bonds (distance) C4'-P energy: -3.347 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -8.917 flat angles P-C4'-P energy: -2.845 tors. eta vs tors. theta energy: -8.963 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -127.113596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.113596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.513596 (E_RNA) where: Base-Base interactions energy: -74.011 where: short stacking energy: -31.830 Base-Backbone interact. energy: -0.000 local terms energy: -31.502546 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -6.089 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -125.392897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.392897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.792897 (E_RNA) where: Base-Base interactions energy: -66.342 where: short stacking energy: -25.084 Base-Backbone interact. energy: -0.001 local terms energy: -37.449775 where: bonds (distance) C4'-P energy: -7.079 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -8.557 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -6.531 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -125.115473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.115473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.515473 (E_RNA) where: Base-Base interactions energy: -67.440 where: short stacking energy: -28.320 Base-Backbone interact. energy: -0.002 local terms energy: -36.072754 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -7.442 flat angles C4'-P-C4' energy: -6.539 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: -8.050 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -120.933371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.933371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.333371 (E_RNA) where: Base-Base interactions energy: -66.952 where: short stacking energy: -31.260 Base-Backbone interact. energy: -0.872 local terms energy: -31.508874 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -4.712 flat angles C4'-P-C4' energy: -8.825 flat angles P-C4'-P energy: -3.801 tors. eta vs tors. theta energy: -6.085 Dist. restrs. and SS energy: -21.600 (S_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: 316 Temperature: 1.150000 Total energy: -116.770653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.770653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.170653 (E_RNA) where: Base-Base interactions energy: -71.562 where: short stacking energy: -23.914 Base-Backbone interact. energy: -0.841 local terms energy: -22.767316 where: bonds (distance) C4'-P energy: -6.139 bonds (distance) P-C4' energy: -7.337 flat angles C4'-P-C4' energy: -3.820 flat angles P-C4'-P energy: -1.510 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -121.458940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.458940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.858940 (E_RNA) where: Base-Base interactions energy: -64.878 where: short stacking energy: -23.731 Base-Backbone interact. energy: -0.611 local terms energy: -34.370215 where: bonds (distance) C4'-P energy: -6.955 bonds (distance) P-C4' energy: -7.802 flat angles C4'-P-C4' energy: -7.602 flat angles P-C4'-P energy: -4.314 tors. eta vs tors. theta energy: -7.697 Dist. restrs. and SS energy: -21.600 (S_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: 316 Temperature: 1.250000 Total energy: -117.493758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.493758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.893758 (E_RNA) where: Base-Base interactions energy: -67.708 where: short stacking energy: -29.175 Base-Backbone interact. energy: -1.342 local terms energy: -26.843249 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -2.653 flat angles C4'-P-C4' energy: -6.462 flat angles P-C4'-P energy: -3.781 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -120.538155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.538155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.802379 (E_RNA) where: Base-Base interactions energy: -69.691 where: short stacking energy: -28.912 Base-Backbone interact. energy: -0.141 local terms energy: -30.970115 where: bonds (distance) C4'-P energy: -6.060 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -7.173 flat angles P-C4'-P energy: -3.020 tors. eta vs tors. theta energy: -5.597 Dist. restrs. and SS energy: -19.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -108.613300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.613300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.836534 (E_RNA) where: Base-Base interactions energy: -57.993 where: short stacking energy: -20.677 Base-Backbone interact. energy: -0.014 local terms energy: -30.829988 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.396 flat angles P-C4'-P energy: -2.498 tors. eta vs tors. theta energy: -5.674 Dist. restrs. and SS energy: -19.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -130.972969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.972969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.372969 (E_RNA) where: Base-Base interactions energy: -71.208 where: short stacking energy: -31.128 Base-Backbone interact. energy: -0.910 local terms energy: -37.254567 where: bonds (distance) C4'-P energy: -7.969 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.743 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -127.939099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.939099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.339099 (E_RNA) where: Base-Base interactions energy: -68.302 where: short stacking energy: -32.064 Base-Backbone interact. energy: -0.002 local terms energy: -38.035680 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.072 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -122.328015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.328015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.728015 (E_RNA) where: Base-Base interactions energy: -68.183 where: short stacking energy: -26.341 Base-Backbone interact. energy: -0.239 local terms energy: -32.306386 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -6.262 flat angles P-C4'-P energy: -3.287 tors. eta vs tors. theta energy: -7.544 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -117.489018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.489018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.889018 (E_RNA) where: Base-Base interactions energy: -67.800 where: short stacking energy: -30.241 Base-Backbone interact. energy: -0.016 local terms energy: -28.072963 where: bonds (distance) C4'-P energy: -7.730 bonds (distance) P-C4' energy: -5.313 flat angles C4'-P-C4' energy: -6.310 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -3.318 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -122.474005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.474005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.874005 (E_RNA) where: Base-Base interactions energy: -69.106 where: short stacking energy: -26.617 Base-Backbone interact. energy: -0.001 local terms energy: -31.767405 where: bonds (distance) C4'-P energy: -5.137 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -7.549 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -4.646 Dist. restrs. and SS energy: -21.600 (S_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: 317 Temperature: 1.150000 Total energy: -119.268783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.268783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.668783 (E_RNA) where: Base-Base interactions energy: -69.102 where: short stacking energy: -24.664 Base-Backbone interact. energy: -0.463 local terms energy: -28.103604 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -7.305 flat angles C4'-P-C4' energy: -4.900 flat angles P-C4'-P energy: 0.805 tors. eta vs tors. theta energy: -8.664 Dist. restrs. and SS energy: -21.600 (S_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: 317 Temperature: 1.200000 Total energy: -114.398126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.398126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.659282 (E_RNA) where: Base-Base interactions energy: -63.995 where: short stacking energy: -24.634 Base-Backbone interact. energy: -0.068 local terms energy: -30.596257 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -4.602 flat angles P-C4'-P energy: -4.109 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: -19.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -117.820621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.820621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.825467 (E_RNA) where: Base-Base interactions energy: -71.484 where: short stacking energy: -24.179 Base-Backbone interact. energy: -0.125 local terms energy: -28.217009 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -6.217 flat angles C4'-P-C4' energy: -8.033 flat angles P-C4'-P energy: -4.408 tors. eta vs tors. theta energy: -0.932 Dist. restrs. and SS energy: -17.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -110.449738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.449738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.766081 (E_RNA) where: Base-Base interactions energy: -65.642 where: short stacking energy: -38.556 Base-Backbone interact. energy: -0.017 local terms energy: -27.106865 where: bonds (distance) C4'-P energy: -5.982 bonds (distance) P-C4' energy: -6.910 flat angles C4'-P-C4' energy: -8.826 flat angles P-C4'-P energy: 1.357 tors. eta vs tors. theta energy: -6.746 Dist. restrs. and SS energy: -17.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -109.284376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.284376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.556864 (E_RNA) where: Base-Base interactions energy: -60.221 where: short stacking energy: -30.409 Base-Backbone interact. energy: 2.112 local terms energy: -31.448558 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -5.019 flat angles C4'-P-C4' energy: -9.109 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -2.869 Dist. restrs. and SS energy: -19.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -128.010012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.010012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.410012 (E_RNA) where: Base-Base interactions energy: -70.652 where: short stacking energy: -31.803 Base-Backbone interact. energy: -0.841 local terms energy: -34.916780 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -7.404 flat angles C4'-P-C4' energy: -6.299 flat angles P-C4'-P energy: -3.475 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -128.970347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.970347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.370347 (E_RNA) where: Base-Base interactions energy: -70.058 where: short stacking energy: -30.230 Base-Backbone interact. energy: -0.684 local terms energy: -36.628094 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -5.935 flat angles C4'-P-C4' energy: -8.179 flat angles P-C4'-P energy: -4.670 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -120.138584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.138584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.538584 (E_RNA) where: Base-Base interactions energy: -65.546 where: short stacking energy: -31.628 Base-Backbone interact. energy: -0.031 local terms energy: -32.961550 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -7.840 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: -3.578 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -125.502835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.502835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.902835 (E_RNA) where: Base-Base interactions energy: -67.055 where: short stacking energy: -30.406 Base-Backbone interact. energy: -0.173 local terms energy: -36.674016 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -8.125 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -5.174 Dist. restrs. and SS energy: -21.600 (S_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: 318 Temperature: 1.100000 Total energy: -129.479440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.479440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.879440 (E_RNA) where: Base-Base interactions energy: -71.797 where: short stacking energy: -27.747 Base-Backbone interact. energy: -0.045 local terms energy: -36.037327 where: bonds (distance) C4'-P energy: -6.263 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -8.951 flat angles P-C4'-P energy: -5.224 tors. eta vs tors. theta energy: -6.043 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -121.475579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.475579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.875579 (E_RNA) where: Base-Base interactions energy: -63.710 where: short stacking energy: -27.130 Base-Backbone interact. energy: -1.054 local terms energy: -35.112048 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.503 flat angles C4'-P-C4' energy: -7.749 flat angles P-C4'-P energy: -4.965 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -116.489653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.489653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.889653 (E_RNA) where: Base-Base interactions energy: -62.859 where: short stacking energy: -20.657 Base-Backbone interact. energy: -1.089 local terms energy: -30.942044 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -8.270 flat angles P-C4'-P energy: -2.446 tors. eta vs tors. theta energy: -5.596 Dist. restrs. and SS energy: -21.600 (S_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: 318 Temperature: 1.250000 Total energy: -118.971760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.971760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.371760 (E_RNA) where: Base-Base interactions energy: -63.750 where: short stacking energy: -30.311 Base-Backbone interact. energy: -0.003 local terms energy: -33.619493 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -7.637 flat angles P-C4'-P energy: -4.272 tors. eta vs tors. theta energy: -7.451 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -107.123158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.123158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.400431 (E_RNA) where: Base-Base interactions energy: -61.451 where: short stacking energy: -26.170 Base-Backbone interact. energy: -0.004 local terms energy: -25.945276 where: bonds (distance) C4'-P energy: -4.739 bonds (distance) P-C4' energy: -7.839 flat angles C4'-P-C4' energy: -5.587 flat angles P-C4'-P energy: -3.142 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: -19.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -114.330830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.330830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.730830 (E_RNA) where: Base-Base interactions energy: -63.182 where: short stacking energy: -26.701 Base-Backbone interact. energy: -0.000 local terms energy: -29.549108 where: bonds (distance) C4'-P energy: -6.735 bonds (distance) P-C4' energy: -5.996 flat angles C4'-P-C4' energy: -7.164 flat angles P-C4'-P energy: -4.090 tors. eta vs tors. theta energy: -5.564 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -127.371085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.371085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.771085 (E_RNA) where: Base-Base interactions energy: -70.359 where: short stacking energy: -26.472 Base-Backbone interact. energy: -0.000 local terms energy: -35.411966 where: bonds (distance) C4'-P energy: -5.385 bonds (distance) P-C4' energy: -8.010 flat angles C4'-P-C4' energy: -9.132 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -6.162 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -127.491447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.491447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.891447 (E_RNA) where: Base-Base interactions energy: -71.064 where: short stacking energy: -27.248 Base-Backbone interact. energy: -0.399 local terms energy: -34.428393 where: bonds (distance) C4'-P energy: -7.385 bonds (distance) P-C4' energy: -7.327 flat angles C4'-P-C4' energy: -8.264 flat angles P-C4'-P energy: -3.694 tors. eta vs tors. theta energy: -7.758 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -116.540878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.540878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.826816 (E_RNA) where: Base-Base interactions energy: -68.162 where: short stacking energy: -26.343 Base-Backbone interact. energy: 0.761 local terms energy: -29.426001 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -6.426 flat angles P-C4'-P energy: -2.956 tors. eta vs tors. theta energy: -4.496 Dist. restrs. and SS energy: -19.714 (S_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: 319 Temperature: 1.050000 Total energy: -120.758003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.758003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.158003 (E_RNA) where: Base-Base interactions energy: -65.097 where: short stacking energy: -28.772 Base-Backbone interact. energy: -0.149 local terms energy: -33.911826 where: bonds (distance) C4'-P energy: -5.935 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.035 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -5.798 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -122.079296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.079296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.479296 (E_RNA) where: Base-Base interactions energy: -68.625 where: short stacking energy: -29.952 Base-Backbone interact. energy: -0.162 local terms energy: -31.691655 where: bonds (distance) C4'-P energy: -7.129 bonds (distance) P-C4' energy: -6.014 flat angles C4'-P-C4' energy: -6.762 flat angles P-C4'-P energy: -2.888 tors. eta vs tors. theta energy: -8.899 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -123.117494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.117494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.517494 (E_RNA) where: Base-Base interactions energy: -65.239 where: short stacking energy: -29.623 Base-Backbone interact. energy: 0.013 local terms energy: -36.291780 where: bonds (distance) C4'-P energy: -7.079 bonds (distance) P-C4' energy: -8.246 flat angles C4'-P-C4' energy: -9.128 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: -5.554 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -112.922881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.922881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.322881 (E_RNA) where: Base-Base interactions energy: -63.487 where: short stacking energy: -26.428 Base-Backbone interact. energy: -0.000 local terms energy: -27.835508 where: bonds (distance) C4'-P energy: -5.295 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -7.255 flat angles P-C4'-P energy: -2.724 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -118.420607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.420607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.657042 (E_RNA) where: Base-Base interactions energy: -70.321 where: short stacking energy: -27.754 Base-Backbone interact. energy: -0.001 local terms energy: -28.334563 where: bonds (distance) C4'-P energy: -5.310 bonds (distance) P-C4' energy: -6.287 flat angles C4'-P-C4' energy: -8.290 flat angles P-C4'-P energy: -2.176 tors. eta vs tors. theta energy: -6.272 Dist. restrs. and SS energy: -19.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -113.091767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.091767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.491767 (E_RNA) where: Base-Base interactions energy: -56.704 where: short stacking energy: -28.065 Base-Backbone interact. energy: -0.457 local terms energy: -34.331007 where: bonds (distance) C4'-P energy: -6.507 bonds (distance) P-C4' energy: -8.774 flat angles C4'-P-C4' energy: -7.814 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -107.843466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.843466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.643890 (E_RNA) where: Base-Base interactions energy: -63.274 where: short stacking energy: -24.840 Base-Backbone interact. energy: -0.037 local terms energy: -27.332686 where: bonds (distance) C4'-P energy: -4.653 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -4.019 flat angles P-C4'-P energy: -1.962 tors. eta vs tors. theta energy: -7.807 Dist. restrs. and SS energy: -17.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -123.897995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.897995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.297995 (E_RNA) where: Base-Base interactions energy: -68.424 where: short stacking energy: -30.542 Base-Backbone interact. energy: -0.001 local terms energy: -33.872639 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -6.605 flat angles P-C4'-P energy: -3.514 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -127.875541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.875541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.275541 (E_RNA) where: Base-Base interactions energy: -70.649 where: short stacking energy: -25.377 Base-Backbone interact. energy: -0.001 local terms energy: -35.626228 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -5.336 flat angles P-C4'-P energy: -5.568 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -125.093317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.093317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.493317 (E_RNA) where: Base-Base interactions energy: -66.676 where: short stacking energy: -28.999 Base-Backbone interact. energy: -0.807 local terms energy: -36.010335 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -8.256 flat angles C4'-P-C4' energy: -8.816 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -121.676852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.676852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.034817 (E_RNA) where: Base-Base interactions energy: -72.208 where: short stacking energy: -31.693 Base-Backbone interact. energy: -0.001 local terms energy: -29.825492 where: bonds (distance) C4'-P energy: -8.084 bonds (distance) P-C4' energy: -4.682 flat angles C4'-P-C4' energy: -5.400 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: -19.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -125.882176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.882176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.282176 (E_RNA) where: Base-Base interactions energy: -70.352 where: short stacking energy: -28.528 Base-Backbone interact. energy: -0.000 local terms energy: -33.930293 where: bonds (distance) C4'-P energy: -4.152 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -7.816 flat angles P-C4'-P energy: -5.144 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -122.605387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.605387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.005387 (E_RNA) where: Base-Base interactions energy: -65.916 where: short stacking energy: -23.600 Base-Backbone interact. energy: -0.587 local terms energy: -34.501724 where: bonds (distance) C4'-P energy: -7.724 bonds (distance) P-C4' energy: -8.330 flat angles C4'-P-C4' energy: -7.239 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -6.171 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -112.745763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.745763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.801560 (E_RNA) where: Base-Base interactions energy: -64.871 where: short stacking energy: -33.034 Base-Backbone interact. energy: -0.006 local terms energy: -29.924680 where: bonds (distance) C4'-P energy: -6.400 bonds (distance) P-C4' energy: -4.219 flat angles C4'-P-C4' energy: -6.079 flat angles P-C4'-P energy: -4.124 tors. eta vs tors. theta energy: -9.103 Dist. restrs. and SS energy: -17.944 (S_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: 320 Temperature: 1.250000 Total energy: -118.562526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.562526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.962526 (E_RNA) where: Base-Base interactions energy: -63.611 where: short stacking energy: -25.768 Base-Backbone interact. energy: -0.354 local terms energy: -32.997642 where: bonds (distance) C4'-P energy: -6.573 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.790 flat angles P-C4'-P energy: -4.603 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -110.617567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.617567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.631334 (E_RNA) where: Base-Base interactions energy: -56.361 where: short stacking energy: -23.946 Base-Backbone interact. energy: -0.001 local terms energy: -36.269300 where: bonds (distance) C4'-P energy: -8.665 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.891 flat angles P-C4'-P energy: -3.564 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: -17.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -117.220726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.220726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.620726 (E_RNA) where: Base-Base interactions energy: -67.930 where: short stacking energy: -33.038 Base-Backbone interact. energy: -0.399 local terms energy: -27.292069 where: bonds (distance) C4'-P energy: -2.007 bonds (distance) P-C4' energy: -5.989 flat angles C4'-P-C4' energy: -8.269 flat angles P-C4'-P energy: -4.208 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -127.465953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.465953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.865953 (E_RNA) where: Base-Base interactions energy: -69.020 where: short stacking energy: -29.302 Base-Backbone interact. energy: -0.000 local terms energy: -36.845855 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -7.862 flat angles P-C4'-P energy: -5.241 tors. eta vs tors. theta energy: -7.428 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -127.123920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.123920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.662997 (E_RNA) where: Base-Base interactions energy: -71.002 where: short stacking energy: -34.895 Base-Backbone interact. energy: -0.001 local terms energy: -38.660175 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -8.548 flat angles C4'-P-C4' energy: -8.757 flat angles P-C4'-P energy: -4.564 tors. eta vs tors. theta energy: -9.530 Dist. restrs. and SS energy: -17.461 (S_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: 321 Temperature: 1.000000 Total energy: -125.012568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.012568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.412568 (E_RNA) where: Base-Base interactions energy: -67.197 where: short stacking energy: -24.819 Base-Backbone interact. energy: -1.839 local terms energy: -34.375823 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -7.765 flat angles C4'-P-C4' energy: -5.047 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -123.883577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.883577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.283577 (E_RNA) where: Base-Base interactions energy: -68.712 where: short stacking energy: -24.448 Base-Backbone interact. energy: -0.011 local terms energy: -33.560909 where: bonds (distance) C4'-P energy: -7.082 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -8.885 flat angles P-C4'-P energy: -3.605 tors. eta vs tors. theta energy: -4.415 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -112.691352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.691352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.044832 (E_RNA) where: Base-Base interactions energy: -64.508 where: short stacking energy: -29.960 Base-Backbone interact. energy: -0.004 local terms energy: -28.533190 where: bonds (distance) C4'-P energy: -5.269 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -7.703 flat angles P-C4'-P energy: -2.815 tors. eta vs tors. theta energy: -5.645 Dist. restrs. and SS energy: -19.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -115.412241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.412241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.745962 (E_RNA) where: Base-Base interactions energy: -67.635 where: short stacking energy: -22.126 Base-Backbone interact. energy: -0.139 local terms energy: -33.972255 where: bonds (distance) C4'-P energy: -5.261 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -9.380 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -4.626 Dist. restrs. and SS energy: -13.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -117.383183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.383183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.783183 (E_RNA) where: Base-Base interactions energy: -70.464 where: short stacking energy: -25.439 Base-Backbone interact. energy: 0.462 local terms energy: -25.781437 where: bonds (distance) C4'-P energy: -6.015 bonds (distance) P-C4' energy: -4.588 flat angles C4'-P-C4' energy: -6.947 flat angles P-C4'-P energy: -2.810 tors. eta vs tors. theta energy: -5.421 Dist. restrs. and SS energy: -21.600 (S_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: 321 Temperature: 1.250000 Total energy: -117.058144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.058144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.458144 (E_RNA) where: Base-Base interactions energy: -63.390 where: short stacking energy: -25.986 Base-Backbone interact. energy: -0.976 local terms energy: -31.091243 where: bonds (distance) C4'-P energy: -4.421 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -8.065 flat angles P-C4'-P energy: -3.925 tors. eta vs tors. theta energy: -6.798 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -114.881173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.881173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.281173 (E_RNA) where: Base-Base interactions energy: -57.240 where: short stacking energy: -27.295 Base-Backbone interact. energy: -0.000 local terms energy: -36.040300 where: bonds (distance) C4'-P energy: -4.727 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -7.586 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -7.911 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -111.630325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.630325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.721872 (E_RNA) where: Base-Base interactions energy: -65.958 where: short stacking energy: -26.428 Base-Backbone interact. energy: -0.000 local terms energy: -27.763533 where: bonds (distance) C4'-P energy: -5.961 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -4.493 flat angles P-C4'-P energy: -2.570 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: -17.908 (S_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: 322 Temperature: 0.900000 Total energy: -128.818665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.818665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.218665 (E_RNA) where: Base-Base interactions energy: -76.990 where: short stacking energy: -23.628 Base-Backbone interact. energy: -0.441 local terms energy: -29.788177 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -5.690 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -2.487 Dist. restrs. and SS energy: -21.600 (S_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: 0.950000 Total energy: -126.957692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.957692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.357692 (E_RNA) where: Base-Base interactions energy: -69.312 where: short stacking energy: -29.865 Base-Backbone interact. energy: -0.218 local terms energy: -35.827058 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -7.119 flat angles P-C4'-P energy: -4.559 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -124.650854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.650854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.050854 (E_RNA) where: Base-Base interactions energy: -71.587 where: short stacking energy: -27.734 Base-Backbone interact. energy: -0.123 local terms energy: -31.341133 where: bonds (distance) C4'-P energy: -6.346 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -4.768 flat angles P-C4'-P energy: -4.001 tors. eta vs tors. theta energy: -8.663 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -117.280031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.280031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.680031 (E_RNA) where: Base-Base interactions energy: -70.447 where: short stacking energy: -24.337 Base-Backbone interact. energy: -0.019 local terms energy: -25.214230 where: bonds (distance) C4'-P energy: -5.291 bonds (distance) P-C4' energy: -4.827 flat angles C4'-P-C4' energy: -6.229 flat angles P-C4'-P energy: -2.914 tors. eta vs tors. theta energy: -5.952 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -120.976850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.976850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.376850 (E_RNA) where: Base-Base interactions energy: -67.259 where: short stacking energy: -31.133 Base-Backbone interact. energy: -0.638 local terms energy: -31.480369 where: bonds (distance) C4'-P energy: -3.249 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -8.000 flat angles P-C4'-P energy: -4.715 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -121.539713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.539713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.939713 (E_RNA) where: Base-Base interactions energy: -67.548 where: short stacking energy: -27.394 Base-Backbone interact. energy: -0.004 local terms energy: -32.388218 where: bonds (distance) C4'-P energy: -5.335 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -7.269 flat angles P-C4'-P energy: -2.741 tors. eta vs tors. theta energy: -8.658 Dist. restrs. and SS energy: -21.600 (S_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: 322 Temperature: 1.200000 Total energy: -124.904333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.904333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.527742 (E_RNA) where: Base-Base interactions energy: -73.070 where: short stacking energy: -34.916 Base-Backbone interact. energy: -0.000 local terms energy: -34.457195 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -7.258 flat angles P-C4'-P energy: -0.903 tors. eta vs tors. theta energy: -8.498 Dist. restrs. and SS energy: -17.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -111.486036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.486036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.033457 (E_RNA) where: Base-Base interactions energy: -65.162 where: short stacking energy: -32.552 Base-Backbone interact. energy: -1.928 local terms energy: -29.943127 where: bonds (distance) C4'-P energy: -5.605 bonds (distance) P-C4' energy: -4.673 flat angles C4'-P-C4' energy: -8.632 flat angles P-C4'-P energy: -3.248 tors. eta vs tors. theta energy: -7.785 Dist. restrs. and SS energy: -14.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -112.554445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.554445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.954445 (E_RNA) where: Base-Base interactions energy: -56.879 where: short stacking energy: -26.530 Base-Backbone interact. energy: 0.603 local terms energy: -34.677887 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -6.579 flat angles C4'-P-C4' energy: -7.762 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: -7.156 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -117.312168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.312168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.712168 (E_RNA) where: Base-Base interactions energy: -66.953 where: short stacking energy: -31.351 Base-Backbone interact. energy: -0.872 local terms energy: -27.887218 where: bonds (distance) C4'-P energy: -7.514 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -5.851 flat angles P-C4'-P energy: -1.252 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: -21.600 (S_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: 323 Temperature: 0.900000 Total energy: -128.916125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.916125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.316125 (E_RNA) where: Base-Base interactions energy: -72.326 where: short stacking energy: -31.637 Base-Backbone interact. energy: -0.842 local terms energy: -34.148725 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.851 flat angles P-C4'-P energy: -2.557 tors. eta vs tors. theta energy: -5.432 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -125.208751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.208751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.608751 (E_RNA) where: Base-Base interactions energy: -69.432 where: short stacking energy: -33.398 Base-Backbone interact. energy: -0.449 local terms energy: -33.727839 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -3.106 flat angles C4'-P-C4' energy: -9.131 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: -21.600 (S_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: 1.000000 Total energy: -125.080359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.080359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.480359 (E_RNA) where: Base-Base interactions energy: -71.736 where: short stacking energy: -32.468 Base-Backbone interact. energy: -0.250 local terms energy: -31.494375 where: bonds (distance) C4'-P energy: -7.675 bonds (distance) P-C4' energy: -5.867 flat angles C4'-P-C4' energy: -7.858 flat angles P-C4'-P energy: -1.795 tors. eta vs tors. theta energy: -8.299 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -121.734764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.734764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.195204 (E_RNA) where: Base-Base interactions energy: -68.349 where: short stacking energy: -28.516 Base-Backbone interact. energy: -0.000 local terms energy: -33.845657 where: bonds (distance) C4'-P energy: -7.115 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -5.320 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: -7.191 Dist. restrs. and SS energy: -19.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -116.335317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.335317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.735317 (E_RNA) where: Base-Base interactions energy: -64.630 where: short stacking energy: -28.504 Base-Backbone interact. energy: -0.001 local terms energy: -30.104430 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -7.604 flat angles C4'-P-C4' energy: -6.351 flat angles P-C4'-P energy: -2.488 tors. eta vs tors. theta energy: -5.763 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -117.145700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.145700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.545700 (E_RNA) where: Base-Base interactions energy: -69.590 where: short stacking energy: -30.105 Base-Backbone interact. energy: -0.851 local terms energy: -25.104731 where: bonds (distance) C4'-P energy: -5.279 bonds (distance) P-C4' energy: -4.255 flat angles C4'-P-C4' energy: -6.118 flat angles P-C4'-P energy: -4.575 tors. eta vs tors. theta energy: -4.878 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -118.058279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.058279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.271090 (E_RNA) where: Base-Base interactions energy: -68.180 where: short stacking energy: -22.925 Base-Backbone interact. energy: -0.010 local terms energy: -30.081568 where: bonds (distance) C4'-P energy: -6.904 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -6.351 flat angles P-C4'-P energy: -1.813 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: -19.787 (S_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: 323 Temperature: 1.250000 Total energy: -107.723722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.723722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.123722 (E_RNA) where: Base-Base interactions energy: -60.749 where: short stacking energy: -23.685 Base-Backbone interact. energy: -0.000 local terms energy: -25.374810 where: bonds (distance) C4'-P energy: -8.487 bonds (distance) P-C4' energy: -5.640 flat angles C4'-P-C4' energy: -4.128 flat angles P-C4'-P energy: -0.581 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -116.350726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.350726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.750726 (E_RNA) where: Base-Base interactions energy: -67.461 where: short stacking energy: -30.776 Base-Backbone interact. energy: -0.001 local terms energy: -27.288457 where: bonds (distance) C4'-P energy: -7.282 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -3.408 flat angles P-C4'-P energy: -3.111 tors. eta vs tors. theta energy: -4.894 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -107.182710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.182710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.908278 (E_RNA) where: Base-Base interactions energy: -59.547 where: short stacking energy: -24.821 Base-Backbone interact. energy: -0.006 local terms energy: -30.354936 where: bonds (distance) C4'-P energy: -5.291 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -4.067 flat angles P-C4'-P energy: -4.953 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: -17.274 (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: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -127.576747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.576747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.976747 (E_RNA) where: Base-Base interactions energy: -69.918 where: short stacking energy: -34.871 Base-Backbone interact. energy: -0.000 local terms energy: -36.058283 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.207 flat angles P-C4'-P energy: -3.830 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -127.009548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.009548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.409548 (E_RNA) where: Base-Base interactions energy: -68.191 where: short stacking energy: -29.077 Base-Backbone interact. energy: -0.909 local terms energy: -36.309746 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -5.801 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -8.163 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -124.760470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.760470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.160470 (E_RNA) where: Base-Base interactions energy: -67.146 where: short stacking energy: -30.792 Base-Backbone interact. energy: -0.401 local terms energy: -35.613420 where: bonds (distance) C4'-P energy: -5.770 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -9.236 flat angles P-C4'-P energy: -5.207 tors. eta vs tors. theta energy: -6.499 Dist. restrs. and SS energy: -21.600 (S_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: 324 Temperature: 1.050000 Total energy: -122.289106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.289106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.689106 (E_RNA) where: Base-Base interactions energy: -67.628 where: short stacking energy: -27.215 Base-Backbone interact. energy: -0.000 local terms energy: -33.061466 where: bonds (distance) C4'-P energy: -6.718 bonds (distance) P-C4' energy: -7.491 flat angles C4'-P-C4' energy: -6.813 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -6.306 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -123.942589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.942589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.342589 (E_RNA) where: Base-Base interactions energy: -67.824 where: short stacking energy: -28.280 Base-Backbone interact. energy: -0.150 local terms energy: -34.369014 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -5.581 flat angles P-C4'-P energy: -3.974 tors. eta vs tors. theta energy: -6.923 Dist. restrs. and SS energy: -21.600 (S_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: 324 Temperature: 1.150000 Total energy: -121.602405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.602405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.830664 (E_RNA) where: Base-Base interactions energy: -69.159 where: short stacking energy: -26.131 Base-Backbone interact. energy: -0.000 local terms energy: -32.671781 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -5.218 flat angles C4'-P-C4' energy: -7.446 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: -19.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -109.706685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.706685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.407478 (E_RNA) where: Base-Base interactions energy: -59.598 where: short stacking energy: -29.508 Base-Backbone interact. energy: -0.653 local terms energy: -30.156668 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -7.409 flat angles P-C4'-P energy: -3.212 tors. eta vs tors. theta energy: -6.371 Dist. restrs. and SS energy: -19.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -118.882395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.882395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.282395 (E_RNA) where: Base-Base interactions energy: -68.055 where: short stacking energy: -30.046 Base-Backbone interact. energy: -0.238 local terms energy: -28.988766 where: bonds (distance) C4'-P energy: -4.482 bonds (distance) P-C4' energy: -6.309 flat angles C4'-P-C4' energy: -8.582 flat angles P-C4'-P energy: -2.870 tors. eta vs tors. theta energy: -6.746 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -107.361425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.361425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.794566 (E_RNA) where: Base-Base interactions energy: -56.685 where: short stacking energy: -30.228 Base-Backbone interact. energy: -0.000 local terms energy: -31.109111 where: bonds (distance) C4'-P energy: -5.419 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -4.769 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: -8.845 Dist. restrs. and SS energy: -19.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -112.654254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.654254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.054254 (E_RNA) where: Base-Base interactions energy: -67.805 where: short stacking energy: -24.958 Base-Backbone interact. energy: -0.320 local terms energy: -22.928773 where: bonds (distance) C4'-P energy: -4.069 bonds (distance) P-C4' energy: -4.242 flat angles C4'-P-C4' energy: -7.057 flat angles P-C4'-P energy: -3.329 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -127.746386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.746386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.146386 (E_RNA) where: Base-Base interactions energy: -74.019 where: short stacking energy: -32.900 Base-Backbone interact. energy: -0.000 local terms energy: -32.126894 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -6.270 flat angles C4'-P-C4' energy: -7.692 flat angles P-C4'-P energy: -4.267 tors. eta vs tors. theta energy: -6.541 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -124.106156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.106156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.506156 (E_RNA) where: Base-Base interactions energy: -67.519 where: short stacking energy: -27.107 Base-Backbone interact. energy: -0.001 local terms energy: -34.985384 where: bonds (distance) C4'-P energy: -7.374 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -8.624 flat angles P-C4'-P energy: -3.433 tors. eta vs tors. theta energy: -6.206 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -121.281490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.281490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.681490 (E_RNA) where: Base-Base interactions energy: -66.617 where: short stacking energy: -28.669 Base-Backbone interact. energy: -0.005 local terms energy: -33.059250 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -7.472 flat angles P-C4'-P energy: -3.704 tors. eta vs tors. theta energy: -4.516 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -121.393160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.393160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.793160 (E_RNA) where: Base-Base interactions energy: -65.585 where: short stacking energy: -26.794 Base-Backbone interact. energy: -0.807 local terms energy: -33.401057 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -8.005 flat angles P-C4'-P energy: -4.511 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: -21.600 (S_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: 325 Temperature: 1.100000 Total energy: -123.764199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.764199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.164199 (E_RNA) where: Base-Base interactions energy: -66.100 where: short stacking energy: -29.206 Base-Backbone interact. energy: -0.003 local terms energy: -36.061567 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.273 flat angles P-C4'-P energy: -3.267 tors. eta vs tors. theta energy: -8.653 Dist. restrs. and SS energy: -21.600 (S_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: 325 Temperature: 1.150000 Total energy: -113.255828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.255828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.884673 (E_RNA) where: Base-Base interactions energy: -70.295 where: short stacking energy: -28.392 Base-Backbone interact. energy: -0.015 local terms energy: -29.574037 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -6.864 flat angles C4'-P-C4' energy: -6.551 flat angles P-C4'-P energy: -3.262 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: -13.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -123.075606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.075606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.475606 (E_RNA) where: Base-Base interactions energy: -63.887 where: short stacking energy: -27.377 Base-Backbone interact. energy: -0.710 local terms energy: -36.878691 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -7.487 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: -21.600 (S_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: 325 Temperature: 1.250000 Total energy: -120.318568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.318568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.718568 (E_RNA) where: Base-Base interactions energy: -69.149 where: short stacking energy: -26.897 Base-Backbone interact. energy: -0.001 local terms energy: -29.569099 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -5.310 flat angles C4'-P-C4' energy: -7.414 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -2.578 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -111.853620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.853620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.312054 (E_RNA) where: Base-Base interactions energy: -66.340 where: short stacking energy: -28.943 Base-Backbone interact. energy: -0.723 local terms energy: -27.248787 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -6.563 flat angles C4'-P-C4' energy: -6.919 flat angles P-C4'-P energy: -3.265 tors. eta vs tors. theta energy: -4.093 Dist. restrs. and SS energy: -17.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -118.249540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.249540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.649540 (E_RNA) where: Base-Base interactions energy: -63.906 where: short stacking energy: -23.480 Base-Backbone interact. energy: -0.964 local terms energy: -31.779769 where: bonds (distance) C4'-P energy: -6.496 bonds (distance) P-C4' energy: -6.230 flat angles C4'-P-C4' energy: -8.071 flat angles P-C4'-P energy: -3.591 tors. eta vs tors. theta energy: -7.392 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -128.474494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.474494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.874494 (E_RNA) where: Base-Base interactions energy: -70.493 where: short stacking energy: -34.833 Base-Backbone interact. energy: -0.684 local terms energy: -35.697000 where: bonds (distance) C4'-P energy: -6.867 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -9.502 flat angles P-C4'-P energy: -3.581 tors. eta vs tors. theta energy: -8.622 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -124.398558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.398558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.798558 (E_RNA) where: Base-Base interactions energy: -65.818 where: short stacking energy: -29.112 Base-Backbone interact. energy: -0.002 local terms energy: -36.978533 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -4.527 tors. eta vs tors. theta energy: -7.705 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -128.676616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.676616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.076616 (E_RNA) where: Base-Base interactions energy: -70.989 where: short stacking energy: -33.018 Base-Backbone interact. energy: 0.568 local terms energy: -36.655727 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -9.359 flat angles C4'-P-C4' energy: -8.805 flat angles P-C4'-P energy: -4.345 tors. eta vs tors. theta energy: -5.868 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -124.791817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.791817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.118328 (E_RNA) where: Base-Base interactions energy: -68.238 where: short stacking energy: -32.402 Base-Backbone interact. energy: -0.001 local terms energy: -38.879463 where: bonds (distance) C4'-P energy: -7.825 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.300 flat angles P-C4'-P energy: -4.249 tors. eta vs tors. theta energy: -9.394 Dist. restrs. and SS energy: -17.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -117.893184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.893184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.293184 (E_RNA) where: Base-Base interactions energy: -67.130 where: short stacking energy: -29.477 Base-Backbone interact. energy: 0.631 local terms energy: -29.794768 where: bonds (distance) C4'-P energy: -4.206 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.890 flat angles P-C4'-P energy: -2.682 tors. eta vs tors. theta energy: -6.697 Dist. restrs. and SS energy: -21.600 (S_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: 326 Temperature: 1.150000 Total energy: -125.875749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.875749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.111661 (E_RNA) where: Base-Base interactions energy: -69.643 where: short stacking energy: -27.015 Base-Backbone interact. energy: -0.156 local terms energy: -36.312819 where: bonds (distance) C4'-P energy: -6.914 bonds (distance) P-C4' energy: -7.879 flat angles C4'-P-C4' energy: -7.239 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -8.643 Dist. restrs. and SS energy: -19.764 (S_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: 326 Temperature: 1.200000 Total energy: -125.856382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.856382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.256382 (E_RNA) where: Base-Base interactions energy: -72.329 where: short stacking energy: -32.308 Base-Backbone interact. energy: -0.000 local terms energy: -31.927049 where: bonds (distance) C4'-P energy: -4.495 bonds (distance) P-C4' energy: -5.925 flat angles C4'-P-C4' energy: -7.112 flat angles P-C4'-P energy: -5.662 tors. eta vs tors. theta energy: -8.734 Dist. restrs. and SS energy: -21.600 (S_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: 326 Temperature: 1.250000 Total energy: -117.180406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.180406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.164314 (E_RNA) where: Base-Base interactions energy: -62.349 where: short stacking energy: -31.996 Base-Backbone interact. energy: -0.001 local terms energy: -37.814409 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -8.081 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -7.513 Dist. restrs. and SS energy: -17.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -108.835429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.835429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.235429 (E_RNA) where: Base-Base interactions energy: -57.727 where: short stacking energy: -23.247 Base-Backbone interact. energy: -0.001 local terms energy: -29.507192 where: bonds (distance) C4'-P energy: -3.485 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -7.109 flat angles P-C4'-P energy: -3.543 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -109.377315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.377315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.777315 (E_RNA) where: Base-Base interactions energy: -61.068 where: short stacking energy: -23.556 Base-Backbone interact. energy: -0.000 local terms energy: -26.708882 where: bonds (distance) C4'-P energy: -4.674 bonds (distance) P-C4' energy: -4.026 flat angles C4'-P-C4' energy: -7.557 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: -5.970 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -129.026745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.026745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.426745 (E_RNA) where: Base-Base interactions energy: -71.860 where: short stacking energy: -32.742 Base-Backbone interact. energy: -1.054 local terms energy: -34.513461 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -7.316 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -7.097 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -120.629283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.629283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.207089 (E_RNA) where: Base-Base interactions energy: -66.437 where: short stacking energy: -27.721 Base-Backbone interact. energy: -0.010 local terms energy: -34.759697 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -7.433 flat angles P-C4'-P energy: -4.264 tors. eta vs tors. theta energy: -5.139 Dist. restrs. and SS energy: -19.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -124.404994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.404994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.804994 (E_RNA) where: Base-Base interactions energy: -69.150 where: short stacking energy: -30.915 Base-Backbone interact. energy: -0.873 local terms energy: -32.782417 where: bonds (distance) C4'-P energy: -4.711 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -5.796 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -123.261621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.261621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.661621 (E_RNA) where: Base-Base interactions energy: -67.569 where: short stacking energy: -28.634 Base-Backbone interact. energy: -1.181 local terms energy: -32.911572 where: bonds (distance) C4'-P energy: -4.091 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -6.757 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -8.057 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.100000 Total energy: -125.593305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.593305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.993305 (E_RNA) where: Base-Base interactions energy: -68.734 where: short stacking energy: -33.955 Base-Backbone interact. energy: -0.000 local terms energy: -35.259370 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -9.828 flat angles C4'-P-C4' energy: -8.758 flat angles P-C4'-P energy: -3.646 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -125.693626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.693626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.093626 (E_RNA) where: Base-Base interactions energy: -74.212 where: short stacking energy: -24.874 Base-Backbone interact. energy: -0.008 local terms energy: -29.873554 where: bonds (distance) C4'-P energy: -6.983 bonds (distance) P-C4' energy: -6.336 flat angles C4'-P-C4' energy: -8.381 flat angles P-C4'-P energy: -3.582 tors. eta vs tors. theta energy: -4.592 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -110.935600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.935600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.173950 (E_RNA) where: Base-Base interactions energy: -61.469 where: short stacking energy: -23.319 Base-Backbone interact. energy: -0.107 local terms energy: -29.597973 where: bonds (distance) C4'-P energy: -6.718 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -8.019 flat angles P-C4'-P energy: -4.706 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: -19.762 (S_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: 327 Temperature: 1.250000 Total energy: -116.649261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.649261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.049261 (E_RNA) where: Base-Base interactions energy: -66.530 where: short stacking energy: -28.198 Base-Backbone interact. energy: -0.865 local terms energy: -27.653318 where: bonds (distance) C4'-P energy: -5.087 bonds (distance) P-C4' energy: -6.227 flat angles C4'-P-C4' energy: -7.604 flat angles P-C4'-P energy: -3.990 tors. eta vs tors. theta energy: -4.744 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -113.350308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.350308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.578263 (E_RNA) where: Base-Base interactions energy: -64.639 where: short stacking energy: -28.213 Base-Backbone interact. energy: -0.001 local terms energy: -28.938297 where: bonds (distance) C4'-P energy: -6.697 bonds (distance) P-C4' energy: -6.287 flat angles C4'-P-C4' energy: -4.104 flat angles P-C4'-P energy: -4.116 tors. eta vs tors. theta energy: -7.734 Dist. restrs. and SS energy: -19.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -111.935636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.935636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.645458 (E_RNA) where: Base-Base interactions energy: -71.883 where: short stacking energy: -26.091 Base-Backbone interact. energy: -0.009 local terms energy: -24.752895 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -4.454 flat angles C4'-P-C4' energy: -5.668 flat angles P-C4'-P energy: 0.830 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: -15.290 (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: 328 Temperature: 0.900000 Total energy: -128.282305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.282305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.682305 (E_RNA) where: Base-Base interactions energy: -69.247 where: short stacking energy: -27.436 Base-Backbone interact. energy: -0.641 local terms energy: -36.794229 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -7.245 flat angles C4'-P-C4' energy: -7.049 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -6.416 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -126.398364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.398364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.798364 (E_RNA) where: Base-Base interactions energy: -71.017 where: short stacking energy: -30.581 Base-Backbone interact. energy: -0.394 local terms energy: -33.387206 where: bonds (distance) C4'-P energy: -5.465 bonds (distance) P-C4' energy: -7.922 flat angles C4'-P-C4' energy: -8.545 flat angles P-C4'-P energy: -3.456 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -122.206883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.206883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.606883 (E_RNA) where: Base-Base interactions energy: -71.990 where: short stacking energy: -30.370 Base-Backbone interact. energy: 0.626 local terms energy: -29.242259 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -2.638 flat angles C4'-P-C4' energy: -5.141 flat angles P-C4'-P energy: -5.947 tors. eta vs tors. theta energy: -9.108 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -123.778487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.778487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.178487 (E_RNA) where: Base-Base interactions energy: -71.347 where: short stacking energy: -29.507 Base-Backbone interact. energy: -0.907 local terms energy: -29.924375 where: bonds (distance) C4'-P energy: -5.972 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -7.856 flat angles P-C4'-P energy: -2.426 tors. eta vs tors. theta energy: -7.027 Dist. restrs. and SS energy: -21.600 (S_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: 328 Temperature: 1.100000 Total energy: -122.451557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.451557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.851557 (E_RNA) where: Base-Base interactions energy: -64.631 where: short stacking energy: -28.885 Base-Backbone interact. energy: -0.978 local terms energy: -35.242371 where: bonds (distance) C4'-P energy: -7.381 bonds (distance) P-C4' energy: -6.124 flat angles C4'-P-C4' energy: -8.038 flat angles P-C4'-P energy: -6.123 tors. eta vs tors. theta energy: -7.576 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -119.079613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.079613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.551317 (E_RNA) where: Base-Base interactions energy: -64.435 where: short stacking energy: -32.550 Base-Backbone interact. energy: -0.001 local terms energy: -35.114895 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -7.404 flat angles C4'-P-C4' energy: -8.141 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: -19.528 (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: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -119.469166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.469166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.869166 (E_RNA) where: Base-Base interactions energy: -68.203 where: short stacking energy: -28.580 Base-Backbone interact. energy: -1.055 local terms energy: -28.611206 where: bonds (distance) C4'-P energy: -6.043 bonds (distance) P-C4' energy: -4.411 flat angles C4'-P-C4' energy: -7.815 flat angles P-C4'-P energy: -5.139 tors. eta vs tors. theta energy: -5.203 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -113.752964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.752964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.152964 (E_RNA) where: Base-Base interactions energy: -66.500 where: short stacking energy: -28.052 Base-Backbone interact. energy: -0.001 local terms energy: -25.652229 where: bonds (distance) C4'-P energy: -6.507 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.392 flat angles P-C4'-P energy: 0.961 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -119.938864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.938864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.279039 (E_RNA) where: Base-Base interactions energy: -66.348 where: short stacking energy: -29.083 Base-Backbone interact. energy: -0.001 local terms energy: -35.930558 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -7.584 flat angles C4'-P-C4' energy: -8.249 flat angles P-C4'-P energy: -5.428 tors. eta vs tors. theta energy: -6.709 Dist. restrs. and SS energy: -17.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -118.704126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.704126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.104126 (E_RNA) where: Base-Base interactions energy: -63.558 where: short stacking energy: -26.464 Base-Backbone interact. energy: -0.000 local terms energy: -33.546016 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -3.388 flat angles C4'-P-C4' energy: -7.473 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: -21.600 (S_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: 329 Temperature: 0.900000 Total energy: -132.013253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.013253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.413253 (E_RNA) where: Base-Base interactions energy: -70.437 where: short stacking energy: -28.598 Base-Backbone interact. energy: -0.165 local terms energy: -39.811148 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.972 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -9.067 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -128.329004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.329004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.544456 (E_RNA) where: Base-Base interactions energy: -77.282 where: short stacking energy: -24.345 Base-Backbone interact. energy: 0.019 local terms energy: -31.281848 where: bonds (distance) C4'-P energy: -7.679 bonds (distance) P-C4' energy: -8.604 flat angles C4'-P-C4' energy: -4.491 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -5.560 Dist. restrs. and SS energy: -19.785 (S_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: 329 Temperature: 1.000000 Total energy: -125.811964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.811964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.211964 (E_RNA) where: Base-Base interactions energy: -71.427 where: short stacking energy: -33.033 Base-Backbone interact. energy: -0.000 local terms energy: -32.784485 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -7.598 flat angles C4'-P-C4' energy: -8.110 flat angles P-C4'-P energy: -4.871 tors. eta vs tors. theta energy: -5.781 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -125.211950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.211950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.611950 (E_RNA) where: Base-Base interactions energy: -69.996 where: short stacking energy: -30.769 Base-Backbone interact. energy: -1.190 local terms energy: -32.425467 where: bonds (distance) C4'-P energy: -6.033 bonds (distance) P-C4' energy: -4.646 flat angles C4'-P-C4' energy: -8.406 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -123.434085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.434085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.640638 (E_RNA) where: Base-Base interactions energy: -70.348 where: short stacking energy: -32.383 Base-Backbone interact. energy: -0.001 local terms energy: -33.291574 where: bonds (distance) C4'-P energy: -8.424 bonds (distance) P-C4' energy: -7.273 flat angles C4'-P-C4' energy: -9.078 flat angles P-C4'-P energy: -3.629 tors. eta vs tors. theta energy: -4.887 Dist. restrs. and SS energy: -19.793 (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: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -121.571437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.571437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.971437 (E_RNA) where: Base-Base interactions energy: -66.847 where: short stacking energy: -30.785 Base-Backbone interact. energy: -0.500 local terms energy: -32.624410 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -6.332 flat angles P-C4'-P energy: -4.258 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: -21.600 (S_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: 1.200000 Total energy: -116.925068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.925068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.262767 (E_RNA) where: Base-Base interactions energy: -60.782 where: short stacking energy: -30.214 Base-Backbone interact. energy: -0.000 local terms energy: -36.480271 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -7.009 flat angles C4'-P-C4' energy: -8.870 flat angles P-C4'-P energy: -5.679 tors. eta vs tors. theta energy: -7.947 Dist. restrs. and SS energy: -19.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -116.605025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.605025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.005025 (E_RNA) where: Base-Base interactions energy: -70.372 where: short stacking energy: -25.605 Base-Backbone interact. energy: -0.006 local terms energy: -24.627489 where: bonds (distance) C4'-P energy: -6.678 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.635 flat angles P-C4'-P energy: 0.162 tors. eta vs tors. theta energy: -2.131 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -115.062386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.062386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.281158 (E_RNA) where: Base-Base interactions energy: -66.673 where: short stacking energy: -26.843 Base-Backbone interact. energy: -0.789 local terms energy: -27.819665 where: bonds (distance) C4'-P energy: -6.310 bonds (distance) P-C4' energy: -6.389 flat angles C4'-P-C4' energy: -7.663 flat angles P-C4'-P energy: -2.226 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: -19.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -110.977752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.977752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.377752 (E_RNA) where: Base-Base interactions energy: -64.229 where: short stacking energy: -26.185 Base-Backbone interact. energy: -0.043 local terms energy: -25.105958 where: bonds (distance) C4'-P energy: -5.883 bonds (distance) P-C4' energy: -3.247 flat angles C4'-P-C4' energy: -6.143 flat angles P-C4'-P energy: -2.501 tors. eta vs tors. theta energy: -7.332 Dist. restrs. and SS energy: -21.600 (S_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: 330 Temperature: 0.900000 Total energy: -129.604057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.604057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.004057 (E_RNA) where: Base-Base interactions energy: -73.651 where: short stacking energy: -31.754 Base-Backbone interact. energy: 0.607 local terms energy: -34.960596 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -7.879 flat angles C4'-P-C4' energy: -5.804 flat angles P-C4'-P energy: -4.243 tors. eta vs tors. theta energy: -8.221 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -127.981106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.981106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.196498 (E_RNA) where: Base-Base interactions energy: -72.917 where: short stacking energy: -29.868 Base-Backbone interact. energy: -0.001 local terms energy: -35.279102 where: bonds (distance) C4'-P energy: -6.135 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -6.798 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -7.504 Dist. restrs. and SS energy: -19.785 (S_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: 330 Temperature: 1.000000 Total energy: -126.382488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.382488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.782488 (E_RNA) where: Base-Base interactions energy: -68.841 where: short stacking energy: -25.654 Base-Backbone interact. energy: -0.000 local terms energy: -35.941426 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -7.027 flat angles P-C4'-P energy: -3.101 tors. eta vs tors. theta energy: -8.786 Dist. restrs. and SS energy: -21.600 (S_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: 330 Temperature: 1.050000 Total energy: -126.792423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.792423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.192423 (E_RNA) where: Base-Base interactions energy: -70.535 where: short stacking energy: -32.968 Base-Backbone interact. energy: -0.002 local terms energy: -34.655144 where: bonds (distance) C4'-P energy: -6.999 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -8.707 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -122.507274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.507274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.751824 (E_RNA) where: Base-Base interactions energy: -70.138 where: short stacking energy: -24.203 Base-Backbone interact. energy: -0.069 local terms energy: -32.544732 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -8.928 flat angles P-C4'-P energy: -1.665 tors. eta vs tors. theta energy: -7.651 Dist. restrs. and SS energy: -19.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -125.111484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.111484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.511484 (E_RNA) where: Base-Base interactions energy: -70.162 where: short stacking energy: -23.559 Base-Backbone interact. energy: -0.395 local terms energy: -32.954359 where: bonds (distance) C4'-P energy: -7.456 bonds (distance) P-C4' energy: -6.590 flat angles C4'-P-C4' energy: -6.291 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -112.154814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.154814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.707881 (E_RNA) where: Base-Base interactions energy: -58.344 where: short stacking energy: -27.483 Base-Backbone interact. energy: -0.061 local terms energy: -36.302952 where: bonds (distance) C4'-P energy: -6.520 bonds (distance) P-C4' energy: -6.593 flat angles C4'-P-C4' energy: -8.852 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -9.040 Dist. restrs. and SS energy: -17.447 (S_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: 1.250000 Total energy: -110.238113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.238113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.447405 (E_RNA) where: Base-Base interactions energy: -60.549 where: short stacking energy: -22.452 Base-Backbone interact. energy: -0.011 local terms energy: -29.887045 where: bonds (distance) C4'-P energy: -5.982 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -6.244 flat angles P-C4'-P energy: -1.941 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: -19.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -112.180759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.180759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.580759 (E_RNA) where: Base-Base interactions energy: -61.833 where: short stacking energy: -26.082 Base-Backbone interact. energy: -0.002 local terms energy: -28.745265 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -3.437 flat angles P-C4'-P energy: -2.785 tors. eta vs tors. theta energy: -7.597 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -113.671925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.671925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.071925 (E_RNA) where: Base-Base interactions energy: -66.376 where: short stacking energy: -30.910 Base-Backbone interact. energy: -0.641 local terms energy: -25.054662 where: bonds (distance) C4'-P energy: -6.710 bonds (distance) P-C4' energy: -4.511 flat angles C4'-P-C4' energy: -6.178 flat angles P-C4'-P energy: -1.043 tors. eta vs tors. theta energy: -6.612 Dist. restrs. and SS energy: -21.600 (S_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: 331 Temperature: 0.900000 Total energy: -127.342370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.342370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.742370 (E_RNA) where: Base-Base interactions energy: -76.844 where: short stacking energy: -27.889 Base-Backbone interact. energy: -0.211 local terms energy: -28.687034 where: bonds (distance) C4'-P energy: -7.485 bonds (distance) P-C4' energy: -6.685 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -1.692 tors. eta vs tors. theta energy: -4.173 Dist. restrs. and SS energy: -21.600 (S_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: 331 Temperature: 0.950000 Total energy: -128.068610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.068610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.468610 (E_RNA) where: Base-Base interactions energy: -73.610 where: short stacking energy: -33.955 Base-Backbone interact. energy: -1.018 local terms energy: -31.840462 where: bonds (distance) C4'-P energy: -4.861 bonds (distance) P-C4' energy: -7.554 flat angles C4'-P-C4' energy: -6.784 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -124.737533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.737533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.137533 (E_RNA) where: Base-Base interactions energy: -69.505 where: short stacking energy: -30.632 Base-Backbone interact. energy: -0.001 local terms energy: -33.631823 where: bonds (distance) C4'-P energy: -6.016 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -8.096 flat angles P-C4'-P energy: -3.126 tors. eta vs tors. theta energy: -7.300 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -119.676654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.676654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.076654 (E_RNA) where: Base-Base interactions energy: -68.447 where: short stacking energy: -30.202 Base-Backbone interact. energy: -0.002 local terms energy: -29.627248 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -7.203 flat angles C4'-P-C4' energy: -7.949 flat angles P-C4'-P energy: 0.757 tors. eta vs tors. theta energy: -8.862 Dist. restrs. and SS energy: -21.600 (S_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: 331 Temperature: 1.100000 Total energy: -124.705642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.705642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.949834 (E_RNA) where: Base-Base interactions energy: -71.429 where: short stacking energy: -33.945 Base-Backbone interact. energy: -0.000 local terms energy: -33.520309 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -7.241 flat angles P-C4'-P energy: -4.181 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: -19.756 (S_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: 331 Temperature: 1.150000 Total energy: -120.341523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.341523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.574680 (E_RNA) where: Base-Base interactions energy: -66.340 where: short stacking energy: -29.412 Base-Backbone interact. energy: -0.178 local terms energy: -34.057207 where: bonds (distance) C4'-P energy: -6.911 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -6.954 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -6.824 Dist. restrs. and SS energy: -19.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -117.902999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.902999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.302999 (E_RNA) where: Base-Base interactions energy: -64.236 where: short stacking energy: -25.224 Base-Backbone interact. energy: 0.411 local terms energy: -32.477781 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -5.594 flat angles C4'-P-C4' energy: -6.793 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -5.647 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -114.610096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.610096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.010096 (E_RNA) where: Base-Base interactions energy: -65.542 where: short stacking energy: -26.195 Base-Backbone interact. energy: -0.009 local terms energy: -27.459536 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -4.727 flat angles C4'-P-C4' energy: -6.025 flat angles P-C4'-P energy: -4.076 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -117.260013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.260013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.320898 (E_RNA) where: Base-Base interactions energy: -64.199 where: short stacking energy: -29.744 Base-Backbone interact. energy: -0.000 local terms energy: -35.120941 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -5.795 flat angles C4'-P-C4' energy: -8.321 flat angles P-C4'-P energy: -4.883 tors. eta vs tors. theta energy: -7.512 Dist. restrs. and SS energy: -17.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -113.736429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.736429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.136429 (E_RNA) where: Base-Base interactions energy: -64.310 where: short stacking energy: -22.758 Base-Backbone interact. energy: -0.000 local terms energy: -27.826339 where: bonds (distance) C4'-P energy: -5.834 bonds (distance) P-C4' energy: -4.408 flat angles C4'-P-C4' energy: -7.604 flat angles P-C4'-P energy: -3.933 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -130.500930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.500930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.708480 (E_RNA) where: Base-Base interactions energy: -73.017 where: short stacking energy: -31.287 Base-Backbone interact. energy: -0.358 local terms energy: -37.333543 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -8.768 flat angles P-C4'-P energy: -4.665 tors. eta vs tors. theta energy: -6.785 Dist. restrs. and SS energy: -19.792 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -128.221876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.221876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.621876 (E_RNA) where: Base-Base interactions energy: -72.001 where: short stacking energy: -32.220 Base-Backbone interact. energy: -0.129 local terms energy: -34.492294 where: bonds (distance) C4'-P energy: -5.883 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.266 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -123.243977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.243977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.643977 (E_RNA) where: Base-Base interactions energy: -68.941 where: short stacking energy: -32.792 Base-Backbone interact. energy: -0.907 local terms energy: -31.795668 where: bonds (distance) C4'-P energy: -6.113 bonds (distance) P-C4' energy: -4.466 flat angles C4'-P-C4' energy: -7.615 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -6.523 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -124.606834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.606834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.006834 (E_RNA) where: Base-Base interactions energy: -67.432 where: short stacking energy: -30.055 Base-Backbone interact. energy: -0.000 local terms energy: -35.574392 where: bonds (distance) C4'-P energy: -8.407 bonds (distance) P-C4' energy: -5.324 flat angles C4'-P-C4' energy: -8.801 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: -21.600 (S_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: 332 Temperature: 1.100000 Total energy: -124.592368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.592368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.992368 (E_RNA) where: Base-Base interactions energy: -66.553 where: short stacking energy: -27.217 Base-Backbone interact. energy: -0.719 local terms energy: -35.720366 where: bonds (distance) C4'-P energy: -6.467 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -7.755 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -119.405630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.405630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.805630 (E_RNA) where: Base-Base interactions energy: -67.391 where: short stacking energy: -31.688 Base-Backbone interact. energy: -0.906 local terms energy: -29.507803 where: bonds (distance) C4'-P energy: -2.490 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -3.474 tors. eta vs tors. theta energy: -7.708 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -120.633757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.633757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.033757 (E_RNA) where: Base-Base interactions energy: -70.061 where: short stacking energy: -27.577 Base-Backbone interact. energy: -0.001 local terms energy: -28.972152 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -3.586 flat angles P-C4'-P energy: -3.373 tors. eta vs tors. theta energy: -6.501 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -118.529734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.529734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.929734 (E_RNA) where: Base-Base interactions energy: -68.635 where: short stacking energy: -32.333 Base-Backbone interact. energy: -0.000 local terms energy: -28.294221 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -5.894 flat angles P-C4'-P energy: -2.183 tors. eta vs tors. theta energy: -4.762 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -109.243815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.243815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.611449 (E_RNA) where: Base-Base interactions energy: -65.538 where: short stacking energy: -23.532 Base-Backbone interact. energy: -0.582 local terms energy: -23.491683 where: bonds (distance) C4'-P energy: -4.951 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -5.384 flat angles P-C4'-P energy: -2.146 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: -19.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -113.125551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.125551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.758041 (E_RNA) where: Base-Base interactions energy: -62.742 where: short stacking energy: -29.360 Base-Backbone interact. energy: -0.000 local terms energy: -33.015824 where: bonds (distance) C4'-P energy: -5.899 bonds (distance) P-C4' energy: -8.547 flat angles C4'-P-C4' energy: -5.334 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -7.633 Dist. restrs. and SS energy: -17.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -126.444239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.444239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.649016 (E_RNA) where: Base-Base interactions energy: -70.947 where: short stacking energy: -26.994 Base-Backbone interact. energy: -0.751 local terms energy: -34.950665 where: bonds (distance) C4'-P energy: -4.873 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.994 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: -19.795 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -131.282509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.282509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.682509 (E_RNA) where: Base-Base interactions energy: -73.594 where: short stacking energy: -35.131 Base-Backbone interact. energy: -0.000 local terms energy: -36.087941 where: bonds (distance) C4'-P energy: -6.457 bonds (distance) P-C4' energy: -8.027 flat angles C4'-P-C4' energy: -9.414 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -6.247 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -125.913077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.913077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.313077 (E_RNA) where: Base-Base interactions energy: -70.778 where: short stacking energy: -29.990 Base-Backbone interact. energy: -0.432 local terms energy: -33.103592 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -6.122 flat angles C4'-P-C4' energy: -7.138 flat angles P-C4'-P energy: -4.276 tors. eta vs tors. theta energy: -7.289 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -120.240799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.240799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.448055 (E_RNA) where: Base-Base interactions energy: -69.971 where: short stacking energy: -29.616 Base-Backbone interact. energy: -0.192 local terms energy: -30.285652 where: bonds (distance) C4'-P energy: -6.768 bonds (distance) P-C4' energy: -4.948 flat angles C4'-P-C4' energy: -8.262 flat angles P-C4'-P energy: -5.273 tors. eta vs tors. theta energy: -5.035 Dist. restrs. and SS energy: -19.793 (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: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -120.216285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.216285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.616285 (E_RNA) where: Base-Base interactions energy: -66.711 where: short stacking energy: -25.139 Base-Backbone interact. energy: -0.000 local terms energy: -31.904852 where: bonds (distance) C4'-P energy: -7.290 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -7.135 flat angles P-C4'-P energy: -4.487 tors. eta vs tors. theta energy: -5.209 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -123.584297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.584297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.796268 (E_RNA) where: Base-Base interactions energy: -68.246 where: short stacking energy: -28.579 Base-Backbone interact. energy: -1.181 local terms energy: -34.369541 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -7.604 flat angles C4'-P-C4' energy: -7.709 flat angles P-C4'-P energy: -3.201 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: -19.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -110.275357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.275357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.675357 (E_RNA) where: Base-Base interactions energy: -59.608 where: short stacking energy: -23.561 Base-Backbone interact. energy: -0.045 local terms energy: -29.022249 where: bonds (distance) C4'-P energy: -6.689 bonds (distance) P-C4' energy: -6.227 flat angles C4'-P-C4' energy: -6.941 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: -21.600 (S_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: 1.250000 Total energy: -113.318377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.318377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.559757 (E_RNA) where: Base-Base interactions energy: -62.104 where: short stacking energy: -24.333 Base-Backbone interact. energy: -0.000 local terms energy: -31.455700 where: bonds (distance) C4'-P energy: -7.374 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -5.910 flat angles P-C4'-P energy: -4.617 tors. eta vs tors. theta energy: -5.598 Dist. restrs. and SS energy: -19.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -119.089899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.089899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.297970 (E_RNA) where: Base-Base interactions energy: -64.090 where: short stacking energy: -27.240 Base-Backbone interact. energy: -0.359 local terms energy: -34.849511 where: bonds (distance) C4'-P energy: -6.702 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -7.010 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -8.398 Dist. restrs. and SS energy: -19.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -113.624749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.624749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.673680 (E_RNA) where: Base-Base interactions energy: -61.889 where: short stacking energy: -23.592 Base-Backbone interact. energy: -0.402 local terms energy: -33.382011 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -6.754 flat angles P-C4'-P energy: -3.817 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: -17.951 (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: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -128.612107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.612107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.012107 (E_RNA) where: Base-Base interactions energy: -72.252 where: short stacking energy: -29.240 Base-Backbone interact. energy: -0.001 local terms energy: -34.759360 where: bonds (distance) C4'-P energy: -7.716 bonds (distance) P-C4' energy: -6.846 flat angles C4'-P-C4' energy: -8.529 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: -5.801 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -126.491668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.491668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.891668 (E_RNA) where: Base-Base interactions energy: -67.617 where: short stacking energy: -26.160 Base-Backbone interact. energy: -0.908 local terms energy: -36.366878 where: bonds (distance) C4'-P energy: -6.677 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -7.750 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -7.237 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -124.398280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.398280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.798280 (E_RNA) where: Base-Base interactions energy: -66.933 where: short stacking energy: -29.593 Base-Backbone interact. energy: -0.001 local terms energy: -35.864822 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -8.017 flat angles P-C4'-P energy: -4.671 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -125.797015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.797015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.197015 (E_RNA) where: Base-Base interactions energy: -70.999 where: short stacking energy: -33.143 Base-Backbone interact. energy: -1.056 local terms energy: -32.141249 where: bonds (distance) C4'-P energy: -7.361 bonds (distance) P-C4' energy: -6.834 flat angles C4'-P-C4' energy: -8.112 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -5.413 Dist. restrs. and SS energy: -21.600 (S_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: 334 Temperature: 1.100000 Total energy: -123.618680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.618680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.820563 (E_RNA) where: Base-Base interactions energy: -70.719 where: short stacking energy: -30.540 Base-Backbone interact. energy: -0.000 local terms energy: -33.101141 where: bonds (distance) C4'-P energy: -6.061 bonds (distance) P-C4' energy: -6.410 flat angles C4'-P-C4' energy: -8.474 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: -19.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -123.884452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.884452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.284452 (E_RNA) where: Base-Base interactions energy: -70.297 where: short stacking energy: -30.519 Base-Backbone interact. energy: -0.057 local terms energy: -31.930271 where: bonds (distance) C4'-P energy: -5.100 bonds (distance) P-C4' energy: -8.352 flat angles C4'-P-C4' energy: -5.864 flat angles P-C4'-P energy: -5.116 tors. eta vs tors. theta energy: -7.498 Dist. restrs. and SS energy: -21.600 (S_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: 334 Temperature: 1.200000 Total energy: -118.536143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.536143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.936143 (E_RNA) where: Base-Base interactions energy: -70.018 where: short stacking energy: -26.193 Base-Backbone interact. energy: -0.361 local terms energy: -26.557717 where: bonds (distance) C4'-P energy: -5.370 bonds (distance) P-C4' energy: -5.042 flat angles C4'-P-C4' energy: -6.532 flat angles P-C4'-P energy: -3.676 tors. eta vs tors. theta energy: -5.938 Dist. restrs. and SS energy: -21.600 (S_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: 334 Temperature: 1.250000 Total energy: -106.493948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.493948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.732587 (E_RNA) where: Base-Base interactions energy: -60.368 where: short stacking energy: -22.624 Base-Backbone interact. energy: -0.000 local terms energy: -26.364323 where: bonds (distance) C4'-P energy: -5.439 bonds (distance) P-C4' energy: -8.267 flat angles C4'-P-C4' energy: -6.023 flat angles P-C4'-P energy: -3.459 tors. eta vs tors. theta energy: -3.176 Dist. restrs. and SS energy: -19.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -117.360238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.360238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.760238 (E_RNA) where: Base-Base interactions energy: -63.910 where: short stacking energy: -29.691 Base-Backbone interact. energy: -0.094 local terms energy: -31.756009 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -4.244 flat angles C4'-P-C4' energy: -8.481 flat angles P-C4'-P energy: -3.893 tors. eta vs tors. theta energy: -7.187 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -115.029785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.029785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.429785 (E_RNA) where: Base-Base interactions energy: -68.094 where: short stacking energy: -29.776 Base-Backbone interact. energy: -0.004 local terms energy: -25.332252 where: bonds (distance) C4'-P energy: -5.832 bonds (distance) P-C4' energy: -3.997 flat angles C4'-P-C4' energy: -6.942 flat angles P-C4'-P energy: -0.831 tors. eta vs tors. theta energy: -7.730 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -125.555433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.555433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.955433 (E_RNA) where: Base-Base interactions energy: -66.420 where: short stacking energy: -27.156 Base-Backbone interact. energy: -0.000 local terms energy: -37.535162 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -7.225 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -127.970652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.970652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.370652 (E_RNA) where: Base-Base interactions energy: -69.178 where: short stacking energy: -29.103 Base-Backbone interact. energy: -0.000 local terms energy: -37.192428 where: bonds (distance) C4'-P energy: -8.309 bonds (distance) P-C4' energy: -6.359 flat angles C4'-P-C4' energy: -8.095 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -8.753 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -128.852514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.852514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.252514 (E_RNA) where: Base-Base interactions energy: -71.594 where: short stacking energy: -32.637 Base-Backbone interact. energy: -1.054 local terms energy: -34.604099 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -7.524 flat angles P-C4'-P energy: -5.066 tors. eta vs tors. theta energy: -7.921 Dist. restrs. and SS energy: -21.600 (S_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: 335 Temperature: 1.050000 Total energy: -123.485503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.485503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.885503 (E_RNA) where: Base-Base interactions energy: -69.110 where: short stacking energy: -29.561 Base-Backbone interact. energy: -0.251 local terms energy: -32.523935 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -7.811 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: -4.996 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -119.582481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.582481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.819984 (E_RNA) where: Base-Base interactions energy: -67.616 where: short stacking energy: -29.215 Base-Backbone interact. energy: -0.000 local terms energy: -32.203955 where: bonds (distance) C4'-P energy: -4.815 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.643 flat angles P-C4'-P energy: -3.915 tors. eta vs tors. theta energy: -6.250 Dist. restrs. and SS energy: -19.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -118.826756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.826756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.226756 (E_RNA) where: Base-Base interactions energy: -64.530 where: short stacking energy: -33.427 Base-Backbone interact. energy: -0.000 local terms energy: -32.696862 where: bonds (distance) C4'-P energy: -5.066 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -6.967 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -6.100 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -109.139493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.139493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.539493 (E_RNA) where: Base-Base interactions energy: -60.760 where: short stacking energy: -26.934 Base-Backbone interact. energy: -0.000 local terms energy: -26.779168 where: bonds (distance) C4'-P energy: -4.027 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -8.431 flat angles P-C4'-P energy: -0.574 tors. eta vs tors. theta energy: -5.565 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -115.287411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.287411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.519809 (E_RNA) where: Base-Base interactions energy: -65.719 where: short stacking energy: -28.436 Base-Backbone interact. energy: -0.000 local terms energy: -29.800941 where: bonds (distance) C4'-P energy: -5.291 bonds (distance) P-C4' energy: -5.790 flat angles C4'-P-C4' energy: -7.250 flat angles P-C4'-P energy: -5.574 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: -19.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -112.956306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.956306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.356306 (E_RNA) where: Base-Base interactions energy: -63.550 where: short stacking energy: -24.841 Base-Backbone interact. energy: -0.091 local terms energy: -27.715253 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -7.321 flat angles C4'-P-C4' energy: -8.059 flat angles P-C4'-P energy: -2.493 tors. eta vs tors. theta energy: -3.471 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -113.725953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.725953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.125953 (E_RNA) where: Base-Base interactions energy: -59.407 where: short stacking energy: -26.110 Base-Backbone interact. energy: -0.002 local terms energy: -32.717457 where: bonds (distance) C4'-P energy: -6.904 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -7.060 flat angles P-C4'-P energy: -4.215 tors. eta vs tors. theta energy: -6.525 Dist. restrs. and SS energy: -21.600 (S_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: 336 Temperature: 0.900000 Total energy: -127.990369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.990369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.390369 (E_RNA) where: Base-Base interactions energy: -71.097 where: short stacking energy: -27.938 Base-Backbone interact. energy: -0.236 local terms energy: -35.057866 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -7.794 flat angles C4'-P-C4' energy: -9.445 flat angles P-C4'-P energy: -4.706 tors. eta vs tors. theta energy: -6.431 Dist. restrs. and SS energy: -21.600 (S_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: 336 Temperature: 0.950000 Total energy: -127.814228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.814228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.214228 (E_RNA) where: Base-Base interactions energy: -71.256 where: short stacking energy: -32.159 Base-Backbone interact. energy: -0.000 local terms energy: -34.957547 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: -8.852 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: -6.550 Dist. restrs. and SS energy: -21.600 (S_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: 1.000000 Total energy: -126.264493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.264493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.664493 (E_RNA) where: Base-Base interactions energy: -72.116 where: short stacking energy: -33.083 Base-Backbone interact. energy: -0.241 local terms energy: -32.307515 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -4.674 flat angles P-C4'-P energy: -3.112 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -121.488751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.488751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.888751 (E_RNA) where: Base-Base interactions energy: -69.254 where: short stacking energy: -27.997 Base-Backbone interact. energy: 0.185 local terms energy: -30.819941 where: bonds (distance) C4'-P energy: -3.939 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -6.335 flat angles P-C4'-P energy: -5.173 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -120.937881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.937881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.337881 (E_RNA) where: Base-Base interactions energy: -67.344 where: short stacking energy: -28.511 Base-Backbone interact. energy: -0.001 local terms energy: -31.993393 where: bonds (distance) C4'-P energy: -6.254 bonds (distance) P-C4' energy: -5.001 flat angles C4'-P-C4' energy: -7.864 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -6.951 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -113.686663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.686663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.086663 (E_RNA) where: Base-Base interactions energy: -65.602 where: short stacking energy: -26.803 Base-Backbone interact. energy: -0.000 local terms energy: -26.484776 where: bonds (distance) C4'-P energy: -4.900 bonds (distance) P-C4' energy: -7.174 flat angles C4'-P-C4' energy: -8.640 flat angles P-C4'-P energy: -1.633 tors. eta vs tors. theta energy: -4.137 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -119.408812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.408812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.808812 (E_RNA) where: Base-Base interactions energy: -64.544 where: short stacking energy: -31.113 Base-Backbone interact. energy: -0.001 local terms energy: -33.263352 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -6.628 flat angles P-C4'-P energy: -4.847 tors. eta vs tors. theta energy: -7.511 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -115.850013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.850013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.250013 (E_RNA) where: Base-Base interactions energy: -62.791 where: short stacking energy: -26.307 Base-Backbone interact. energy: -0.215 local terms energy: -31.243561 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -7.989 flat angles C4'-P-C4' energy: -6.903 flat angles P-C4'-P energy: -2.001 tors. eta vs tors. theta energy: -6.453 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -115.937914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.937914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.337914 (E_RNA) where: Base-Base interactions energy: -65.989 where: short stacking energy: -30.346 Base-Backbone interact. energy: -0.009 local terms energy: -28.340326 where: bonds (distance) C4'-P energy: -4.590 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -5.320 flat angles P-C4'-P energy: -0.348 tors. eta vs tors. theta energy: -9.696 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -112.479551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.479551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.879551 (E_RNA) where: Base-Base interactions energy: -65.653 where: short stacking energy: -17.139 Base-Backbone interact. energy: -0.019 local terms energy: -25.207702 where: bonds (distance) C4'-P energy: -5.989 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -7.287 flat angles P-C4'-P energy: -1.826 tors. eta vs tors. theta energy: -2.748 Dist. restrs. and SS energy: -21.600 (S_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: 337 Temperature: 0.900000 Total energy: -127.446333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.446333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.846333 (E_RNA) where: Base-Base interactions energy: -73.148 where: short stacking energy: -32.884 Base-Backbone interact. energy: -0.001 local terms energy: -32.697750 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -8.576 flat angles C4'-P-C4' energy: -5.939 flat angles P-C4'-P energy: -2.201 tors. eta vs tors. theta energy: -7.881 Dist. restrs. and SS energy: -21.600 (S_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: 0.950000 Total energy: -126.885694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.885694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.121801 (E_RNA) where: Base-Base interactions energy: -69.358 where: short stacking energy: -27.449 Base-Backbone interact. energy: -1.024 local terms energy: -36.740563 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -8.497 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: -19.764 (S_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: 337 Temperature: 1.000000 Total energy: -127.060934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.060934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.460934 (E_RNA) where: Base-Base interactions energy: -71.258 where: short stacking energy: -24.323 Base-Backbone interact. energy: -0.638 local terms energy: -33.564953 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -6.815 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -124.188684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.188684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.588684 (E_RNA) where: Base-Base interactions energy: -67.248 where: short stacking energy: -28.613 Base-Backbone interact. energy: -0.639 local terms energy: -34.701979 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.629 flat angles P-C4'-P energy: -1.887 tors. eta vs tors. theta energy: -7.287 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -120.785045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.785045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.017358 (E_RNA) where: Base-Base interactions energy: -65.862 where: short stacking energy: -22.651 Base-Backbone interact. energy: -0.000 local terms energy: -35.155426 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -8.002 flat angles P-C4'-P energy: -4.378 tors. eta vs tors. theta energy: -8.624 Dist. restrs. and SS energy: -19.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -120.778689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.778689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.848960 (E_RNA) where: Base-Base interactions energy: -71.028 where: short stacking energy: -31.334 Base-Backbone interact. energy: -0.271 local terms energy: -31.549687 where: bonds (distance) C4'-P energy: -6.469 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -6.998 flat angles P-C4'-P energy: -4.224 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: -17.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -114.639862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.639862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.893651 (E_RNA) where: Base-Base interactions energy: -67.187 where: short stacking energy: -34.600 Base-Backbone interact. energy: -0.000 local terms energy: -27.706412 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -3.081 flat angles C4'-P-C4' energy: -7.041 flat angles P-C4'-P energy: -1.514 tors. eta vs tors. theta energy: -8.590 Dist. restrs. and SS energy: -19.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -120.858449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.858449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.258449 (E_RNA) where: Base-Base interactions energy: -67.510 where: short stacking energy: -23.540 Base-Backbone interact. energy: -0.001 local terms energy: -31.746816 where: bonds (distance) C4'-P energy: -7.298 bonds (distance) P-C4' energy: -7.988 flat angles C4'-P-C4' energy: -6.587 flat angles P-C4'-P energy: -4.260 tors. eta vs tors. theta energy: -5.613 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -114.300553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.300553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.700553 (E_RNA) where: Base-Base interactions energy: -56.215 where: short stacking energy: -27.522 Base-Backbone interact. energy: -0.006 local terms energy: -36.479597 where: bonds (distance) C4'-P energy: -8.581 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -9.203 flat angles P-C4'-P energy: -4.595 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -116.902347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.902347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.153650 (E_RNA) where: Base-Base interactions energy: -66.290 where: short stacking energy: -32.984 Base-Backbone interact. energy: -0.000 local terms energy: -32.863525 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -7.060 flat angles P-C4'-P energy: -2.979 tors. eta vs tors. theta energy: -7.172 Dist. restrs. and SS energy: -17.749 (S_DIST_RNA) chem. 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: -128.802511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.802511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.202511 (E_RNA) where: Base-Base interactions energy: -69.861 where: short stacking energy: -32.461 Base-Backbone interact. energy: -0.907 local terms energy: -36.434109 where: bonds (distance) C4'-P energy: -8.086 bonds (distance) P-C4' energy: -5.938 flat angles C4'-P-C4' energy: -8.158 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -7.390 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -125.976357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.976357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.376357 (E_RNA) where: Base-Base interactions energy: -71.916 where: short stacking energy: -30.490 Base-Backbone interact. energy: -0.145 local terms energy: -32.315553 where: bonds (distance) C4'-P energy: -8.851 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -6.122 flat angles P-C4'-P energy: -2.828 tors. eta vs tors. theta energy: -7.390 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -125.295336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.295336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.695336 (E_RNA) where: Base-Base interactions energy: -67.675 where: short stacking energy: -31.765 Base-Backbone interact. energy: -0.872 local terms energy: -35.147845 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -6.971 flat angles C4'-P-C4' energy: -7.009 flat angles P-C4'-P energy: -4.692 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -121.424692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.424692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.824692 (E_RNA) where: Base-Base interactions energy: -69.908 where: short stacking energy: -35.059 Base-Backbone interact. energy: -0.000 local terms energy: -29.916086 where: bonds (distance) C4'-P energy: -4.515 bonds (distance) P-C4' energy: -5.118 flat angles C4'-P-C4' energy: -7.323 flat angles P-C4'-P energy: -4.512 tors. eta vs tors. theta energy: -8.448 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -117.880718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.880718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.099811 (E_RNA) where: Base-Base interactions energy: -68.492 where: short stacking energy: -25.436 Base-Backbone interact. energy: -0.112 local terms energy: -29.495743 where: bonds (distance) C4'-P energy: -3.311 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -8.034 flat angles P-C4'-P energy: -3.022 tors. eta vs tors. theta energy: -6.699 Dist. restrs. and SS energy: -19.781 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -117.496702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.496702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.896702 (E_RNA) where: Base-Base interactions energy: -64.132 where: short stacking energy: -26.851 Base-Backbone interact. energy: 0.343 local terms energy: -32.107704 where: bonds (distance) C4'-P energy: -4.988 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -8.266 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -5.785 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -119.467550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.467550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.867550 (E_RNA) where: Base-Base interactions energy: -66.963 where: short stacking energy: -30.323 Base-Backbone interact. energy: -0.005 local terms energy: -30.899057 where: bonds (distance) C4'-P energy: -7.035 bonds (distance) P-C4' energy: -5.665 flat angles C4'-P-C4' energy: -8.623 flat angles P-C4'-P energy: -3.682 tors. eta vs tors. theta energy: -5.895 Dist. restrs. and SS energy: -21.600 (S_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: 338 Temperature: 1.250000 Total energy: -116.588268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.588268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.988268 (E_RNA) where: Base-Base interactions energy: -65.723 where: short stacking energy: -26.747 Base-Backbone interact. energy: -0.153 local terms energy: -29.111572 where: bonds (distance) C4'-P energy: -1.961 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -7.088 flat angles P-C4'-P energy: -5.500 tors. eta vs tors. theta energy: -6.840 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -116.009763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.009763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.537169 (E_RNA) where: Base-Base interactions energy: -66.525 where: short stacking energy: -31.295 Base-Backbone interact. energy: -0.607 local terms energy: -33.405950 where: bonds (distance) C4'-P energy: -4.694 bonds (distance) P-C4' energy: -7.431 flat angles C4'-P-C4' energy: -8.034 flat angles P-C4'-P energy: -3.429 tors. eta vs tors. theta energy: -9.818 Dist. restrs. and SS energy: -15.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -101.984923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.984923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.057383 (E_RNA) where: Base-Base interactions energy: -53.325 where: short stacking energy: -24.512 Base-Backbone interact. energy: -0.004 local terms energy: -30.728250 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.428 flat angles P-C4'-P energy: -4.641 tors. eta vs tors. theta energy: -4.660 Dist. restrs. and SS energy: -17.928 (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: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -132.208468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.208468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.608468 (E_RNA) where: Base-Base interactions energy: -76.662 where: short stacking energy: -30.307 Base-Backbone interact. energy: 0.047 local terms energy: -33.993509 where: bonds (distance) C4'-P energy: -6.113 bonds (distance) P-C4' energy: -7.770 flat angles C4'-P-C4' energy: -8.270 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -4.712 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -122.619146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.619146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.019146 (E_RNA) where: Base-Base interactions energy: -66.894 where: short stacking energy: -31.209 Base-Backbone interact. energy: -0.672 local terms energy: -33.453073 where: bonds (distance) C4'-P energy: -5.758 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -5.876 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -8.078 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -121.816159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.816159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.216159 (E_RNA) where: Base-Base interactions energy: -67.994 where: short stacking energy: -29.370 Base-Backbone interact. energy: -0.237 local terms energy: -31.985199 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -6.624 flat angles P-C4'-P energy: -2.815 tors. eta vs tors. theta energy: -5.207 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -123.898463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.898463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.298463 (E_RNA) where: Base-Base interactions energy: -69.316 where: short stacking energy: -28.449 Base-Backbone interact. energy: -0.236 local terms energy: -32.746058 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -6.797 flat angles C4'-P-C4' energy: -7.671 flat angles P-C4'-P energy: -3.132 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -121.434548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.434548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.834548 (E_RNA) where: Base-Base interactions energy: -69.130 where: short stacking energy: -31.267 Base-Backbone interact. energy: -0.000 local terms energy: -30.704335 where: bonds (distance) C4'-P energy: -6.098 bonds (distance) P-C4' energy: -5.969 flat angles C4'-P-C4' energy: -7.423 flat angles P-C4'-P energy: -4.095 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -118.996885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.996885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.396885 (E_RNA) where: Base-Base interactions energy: -63.245 where: short stacking energy: -25.221 Base-Backbone interact. energy: -0.066 local terms energy: -34.085450 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -8.491 flat angles P-C4'-P energy: -5.585 tors. eta vs tors. theta energy: -2.857 Dist. restrs. and SS energy: -21.600 (S_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: 339 Temperature: 1.200000 Total energy: -120.391573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.391573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.791573 (E_RNA) where: Base-Base interactions energy: -68.473 where: short stacking energy: -32.926 Base-Backbone interact. energy: -0.908 local terms energy: -29.410800 where: bonds (distance) C4'-P energy: -4.313 bonds (distance) P-C4' energy: -6.172 flat angles C4'-P-C4' energy: -7.494 flat angles P-C4'-P energy: -3.340 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: -21.600 (S_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: 339 Temperature: 1.250000 Total energy: -119.300561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.300561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.471735 (E_RNA) where: Base-Base interactions energy: -63.496 where: short stacking energy: -33.639 Base-Backbone interact. energy: -0.001 local terms energy: -37.975348 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -7.559 flat angles C4'-P-C4' energy: -8.604 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: -17.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -116.827653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.827653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.934224 (E_RNA) where: Base-Base interactions energy: -65.681 where: short stacking energy: -29.897 Base-Backbone interact. energy: -0.211 local terms energy: -33.042132 where: bonds (distance) C4'-P energy: -5.944 bonds (distance) P-C4' energy: -7.820 flat angles C4'-P-C4' energy: -7.436 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: -4.922 Dist. restrs. and SS energy: -17.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -101.107957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.107957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.507957 (E_RNA) where: Base-Base interactions energy: -53.470 where: short stacking energy: -19.092 Base-Backbone interact. energy: -0.002 local terms energy: -26.035775 where: bonds (distance) C4'-P energy: -1.858 bonds (distance) P-C4' energy: -6.892 flat angles C4'-P-C4' energy: -7.215 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -124.608658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.608658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.008658 (E_RNA) where: Base-Base interactions energy: -66.496 where: short stacking energy: -29.030 Base-Backbone interact. energy: -1.811 local terms energy: -34.701537 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -6.804 flat angles C4'-P-C4' energy: -8.249 flat angles P-C4'-P energy: -4.208 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -126.308974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.308974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.708974 (E_RNA) where: Base-Base interactions energy: -69.255 where: short stacking energy: -34.799 Base-Backbone interact. energy: -0.684 local terms energy: -34.769691 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -5.742 flat angles C4'-P-C4' energy: -8.154 flat angles P-C4'-P energy: -5.516 tors. eta vs tors. theta energy: -7.194 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -123.295921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.295921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.695921 (E_RNA) where: Base-Base interactions energy: -64.670 where: short stacking energy: -28.719 Base-Backbone interact. energy: -0.851 local terms energy: -36.174623 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -6.412 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -7.251 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -121.397775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.397775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.709119 (E_RNA) where: Base-Base interactions energy: -67.453 where: short stacking energy: -25.112 Base-Backbone interact. energy: -0.003 local terms energy: -34.253720 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -8.546 flat angles P-C4'-P energy: -5.121 tors. eta vs tors. theta energy: -3.242 Dist. restrs. and SS energy: -19.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -116.908848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.908848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.223107 (E_RNA) where: Base-Base interactions energy: -65.485 where: short stacking energy: -30.629 Base-Backbone interact. energy: -0.001 local terms energy: -35.737041 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -6.038 flat angles P-C4'-P energy: -5.116 tors. eta vs tors. theta energy: -7.703 Dist. restrs. and SS energy: -15.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -118.338240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.338240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.539371 (E_RNA) where: Base-Base interactions energy: -64.770 where: short stacking energy: -29.048 Base-Backbone interact. energy: -0.002 local terms energy: -33.767354 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -5.971 flat angles P-C4'-P energy: -2.806 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: -19.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -108.035288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.035288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.484220 (E_RNA) where: Base-Base interactions energy: -59.635 where: short stacking energy: -22.281 Base-Backbone interact. energy: -0.001 local terms energy: -28.847867 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -6.241 flat angles C4'-P-C4' energy: -7.389 flat angles P-C4'-P energy: -4.147 tors. eta vs tors. theta energy: -3.163 Dist. restrs. and SS energy: -19.551 (S_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: 340 Temperature: 1.250000 Total energy: -119.631499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.631499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.031499 (E_RNA) where: Base-Base interactions energy: -64.895 where: short stacking energy: -30.364 Base-Backbone interact. energy: -0.184 local terms energy: -32.953366 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -6.882 flat angles C4'-P-C4' energy: -5.281 flat angles P-C4'-P energy: -3.818 tors. eta vs tors. theta energy: -8.994 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -114.601926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.601926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.001926 (E_RNA) where: Base-Base interactions energy: -58.559 where: short stacking energy: -23.405 Base-Backbone interact. energy: -0.175 local terms energy: -34.268171 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -6.585 flat angles C4'-P-C4' energy: -6.985 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -109.903509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.903509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.568447 (E_RNA) where: Base-Base interactions energy: -65.228 where: short stacking energy: -23.753 Base-Backbone interact. energy: -0.024 local terms energy: -27.316604 where: bonds (distance) C4'-P energy: -6.726 bonds (distance) P-C4' energy: -6.054 flat angles C4'-P-C4' energy: -5.771 flat angles P-C4'-P energy: -4.401 tors. eta vs tors. theta energy: -4.363 Dist. restrs. and SS energy: -17.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -127.548149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.548149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.948149 (E_RNA) where: Base-Base interactions energy: -66.457 where: short stacking energy: -32.721 Base-Backbone interact. energy: -0.267 local terms energy: -39.223525 where: bonds (distance) C4'-P energy: -7.153 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.846 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -9.198 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -125.070088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.070088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.470088 (E_RNA) where: Base-Base interactions energy: -69.639 where: short stacking energy: -28.809 Base-Backbone interact. energy: -0.831 local terms energy: -33.000121 where: bonds (distance) C4'-P energy: -4.276 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -8.453 flat angles P-C4'-P energy: -5.627 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: -21.600 (S_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: 341 Temperature: 1.000000 Total energy: -123.751689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.751689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.964328 (E_RNA) where: Base-Base interactions energy: -71.560 where: short stacking energy: -34.498 Base-Backbone interact. energy: -0.000 local terms energy: -32.404479 where: bonds (distance) C4'-P energy: -5.916 bonds (distance) P-C4' energy: -6.432 flat angles C4'-P-C4' energy: -8.641 flat angles P-C4'-P energy: -4.322 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: -19.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -123.037510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.037510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.437510 (E_RNA) where: Base-Base interactions energy: -67.553 where: short stacking energy: -26.665 Base-Backbone interact. energy: -0.021 local terms energy: -33.863147 where: bonds (distance) C4'-P energy: -6.718 bonds (distance) P-C4' energy: -7.516 flat angles C4'-P-C4' energy: -8.229 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -5.772 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -122.336330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.336330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.537687 (E_RNA) where: Base-Base interactions energy: -65.978 where: short stacking energy: -28.163 Base-Backbone interact. energy: -0.001 local terms energy: -36.558862 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -8.104 flat angles C4'-P-C4' energy: -8.749 flat angles P-C4'-P energy: -4.840 tors. eta vs tors. theta energy: -8.697 Dist. restrs. and SS energy: -19.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -117.964294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.964294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.364294 (E_RNA) where: Base-Base interactions energy: -64.241 where: short stacking energy: -22.874 Base-Backbone interact. energy: -0.002 local terms energy: -32.121861 where: bonds (distance) C4'-P energy: -7.020 bonds (distance) P-C4' energy: -7.424 flat angles C4'-P-C4' energy: -8.302 flat angles P-C4'-P energy: -2.888 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -118.078939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.078939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.478939 (E_RNA) where: Base-Base interactions energy: -64.414 where: short stacking energy: -31.036 Base-Backbone interact. energy: -0.610 local terms energy: -31.455451 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -6.502 flat angles C4'-P-C4' energy: -5.662 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: -5.844 Dist. restrs. and SS energy: -21.600 (S_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: 341 Temperature: 1.250000 Total energy: -122.689128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.689128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.089128 (E_RNA) where: Base-Base interactions energy: -69.741 where: short stacking energy: -31.367 Base-Backbone interact. energy: -0.000 local terms energy: -31.347635 where: bonds (distance) C4'-P energy: -6.876 bonds (distance) P-C4' energy: -7.600 flat angles C4'-P-C4' energy: -7.212 flat angles P-C4'-P energy: -3.174 tors. eta vs tors. theta energy: -6.485 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -117.877447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.877447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.277447 (E_RNA) where: Base-Base interactions energy: -67.257 where: short stacking energy: -34.294 Base-Backbone interact. energy: -0.000 local terms energy: -29.020632 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -4.373 flat angles P-C4'-P energy: -2.232 tors. eta vs tors. theta energy: -6.195 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -119.775859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.775859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.175859 (E_RNA) where: Base-Base interactions energy: -66.985 where: short stacking energy: -29.072 Base-Backbone interact. energy: -0.000 local terms energy: -31.190778 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -6.463 flat angles P-C4'-P energy: -2.060 tors. eta vs tors. theta energy: -7.466 Dist. restrs. and SS energy: -21.600 (S_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: 342 Temperature: 0.900000 Total energy: -130.228830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.228830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.628830 (E_RNA) where: Base-Base interactions energy: -72.276 where: short stacking energy: -34.121 Base-Backbone interact. energy: -0.001 local terms energy: -36.351947 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -6.799 flat angles P-C4'-P energy: -4.813 tors. eta vs tors. theta energy: -7.908 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -125.218659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.218659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.618659 (E_RNA) where: Base-Base interactions energy: -72.863 where: short stacking energy: -30.240 Base-Backbone interact. energy: -0.000 local terms energy: -30.755318 where: bonds (distance) C4'-P energy: -6.947 bonds (distance) P-C4' energy: -8.798 flat angles C4'-P-C4' energy: -8.255 flat angles P-C4'-P energy: -2.506 tors. eta vs tors. theta energy: -4.250 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -124.565030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.565030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.965030 (E_RNA) where: Base-Base interactions energy: -64.517 where: short stacking energy: -31.612 Base-Backbone interact. energy: -0.000 local terms energy: -38.448429 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -9.119 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -8.960 Dist. restrs. and SS energy: -21.600 (S_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: 342 Temperature: 1.050000 Total energy: -119.960085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.960085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.360085 (E_RNA) where: Base-Base interactions energy: -76.213 where: short stacking energy: -33.993 Base-Backbone interact. energy: -0.035 local terms energy: -22.112756 where: bonds (distance) C4'-P energy: -7.969 bonds (distance) P-C4' energy: -2.618 flat angles C4'-P-C4' energy: -4.989 flat angles P-C4'-P energy: 0.711 tors. eta vs tors. theta energy: -7.247 Dist. restrs. and SS energy: -21.600 (S_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: 342 Temperature: 1.100000 Total energy: -120.037170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.037170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.149040 (E_RNA) where: Base-Base interactions energy: -66.468 where: short stacking energy: -28.874 Base-Backbone interact. energy: -0.850 local terms energy: -34.830918 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -8.128 flat angles C4'-P-C4' energy: -7.629 flat angles P-C4'-P energy: -5.483 tors. eta vs tors. theta energy: -6.173 Dist. restrs. and SS energy: -17.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -115.811017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.811017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.211017 (E_RNA) where: Base-Base interactions energy: -67.909 where: short stacking energy: -26.429 Base-Backbone interact. energy: -0.047 local terms energy: -26.255311 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -4.467 flat angles P-C4'-P energy: -4.402 tors. eta vs tors. theta energy: -1.916 Dist. restrs. and SS energy: -21.600 (S_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: 342 Temperature: 1.200000 Total energy: -116.661780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.661780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.897180 (E_RNA) where: Base-Base interactions energy: -64.815 where: short stacking energy: -29.215 Base-Backbone interact. energy: -0.001 local terms energy: -32.082032 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -7.006 flat angles P-C4'-P energy: -3.616 tors. eta vs tors. theta energy: -4.931 Dist. restrs. and SS energy: -19.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -114.882790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.882790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.282790 (E_RNA) where: Base-Base interactions energy: -58.703 where: short stacking energy: -26.769 Base-Backbone interact. energy: -1.054 local terms energy: -33.526372 where: bonds (distance) C4'-P energy: -7.075 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -7.635 flat angles P-C4'-P energy: -4.521 tors. eta vs tors. theta energy: -6.021 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -113.076077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.076077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.476077 (E_RNA) where: Base-Base interactions energy: -60.820 where: short stacking energy: -26.038 Base-Backbone interact. energy: -0.248 local terms energy: -30.408024 where: bonds (distance) C4'-P energy: -6.247 bonds (distance) P-C4' energy: -7.531 flat angles C4'-P-C4' energy: -7.438 flat angles P-C4'-P energy: -3.348 tors. eta vs tors. theta energy: -5.845 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -105.211333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.211333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.611333 (E_RNA) where: Base-Base interactions energy: -56.342 where: short stacking energy: -19.831 Base-Backbone interact. energy: -0.107 local terms energy: -27.162319 where: bonds (distance) C4'-P energy: -7.150 bonds (distance) P-C4' energy: -9.073 flat angles C4'-P-C4' energy: -7.213 flat angles P-C4'-P energy: -3.799 tors. eta vs tors. theta energy: 0.073 Dist. restrs. and SS energy: -21.600 (S_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: 343 Temperature: 0.900000 Total energy: -129.029252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.029252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.429252 (E_RNA) where: Base-Base interactions energy: -72.334 where: short stacking energy: -32.666 Base-Backbone interact. energy: -0.400 local terms energy: -34.695438 where: bonds (distance) C4'-P energy: -5.734 bonds (distance) P-C4' energy: -7.089 flat angles C4'-P-C4' energy: -7.986 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -8.590 Dist. restrs. and SS energy: -21.600 (S_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: 343 Temperature: 0.950000 Total energy: -123.662109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.662109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.862517 (E_RNA) where: Base-Base interactions energy: -69.819 where: short stacking energy: -25.976 Base-Backbone interact. energy: -0.000 local terms energy: -34.042781 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -7.250 flat angles P-C4'-P energy: -3.669 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -124.449020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.449020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.673224 (E_RNA) where: Base-Base interactions energy: -68.971 where: short stacking energy: -29.684 Base-Backbone interact. energy: -1.054 local terms energy: -34.648346 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.145 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: -19.776 (S_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: 343 Temperature: 1.050000 Total energy: -122.497114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.497114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.897114 (E_RNA) where: Base-Base interactions energy: -72.668 where: short stacking energy: -25.334 Base-Backbone interact. energy: -0.040 local terms energy: -28.188386 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -6.981 flat angles C4'-P-C4' energy: -6.776 flat angles P-C4'-P energy: -0.716 tors. eta vs tors. theta energy: -6.102 Dist. restrs. and SS energy: -21.600 (S_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: 343 Temperature: 1.100000 Total energy: -121.646461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.646461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.046461 (E_RNA) where: Base-Base interactions energy: -63.838 where: short stacking energy: -30.722 Base-Backbone interact. energy: -0.001 local terms energy: -36.207654 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -9.004 flat angles P-C4'-P energy: -5.356 tors. eta vs tors. theta energy: -6.090 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -121.410547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.410547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.625821 (E_RNA) where: Base-Base interactions energy: -69.817 where: short stacking energy: -29.959 Base-Backbone interact. energy: -0.684 local terms energy: -31.124364 where: bonds (distance) C4'-P energy: -6.599 bonds (distance) P-C4' energy: -6.227 flat angles C4'-P-C4' energy: -6.788 flat angles P-C4'-P energy: -3.649 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: -19.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -122.427966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.427966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.827966 (E_RNA) where: Base-Base interactions energy: -70.350 where: short stacking energy: -27.212 Base-Backbone interact. energy: -0.001 local terms energy: -30.476381 where: bonds (distance) C4'-P energy: -6.922 bonds (distance) P-C4' energy: -7.542 flat angles C4'-P-C4' energy: -4.405 flat angles P-C4'-P energy: -3.753 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: -21.600 (S_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: 343 Temperature: 1.250000 Total energy: -115.528292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.528292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.928292 (E_RNA) where: Base-Base interactions energy: -68.024 where: short stacking energy: -34.252 Base-Backbone interact. energy: -0.379 local terms energy: -25.524685 where: bonds (distance) C4'-P energy: -4.719 bonds (distance) P-C4' energy: -8.337 flat angles C4'-P-C4' energy: -4.710 flat angles P-C4'-P energy: -2.412 tors. eta vs tors. theta energy: -5.346 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -112.826873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.826873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.141647 (E_RNA) where: Base-Base interactions energy: -59.894 where: short stacking energy: -24.203 Base-Backbone interact. energy: -0.001 local terms energy: -33.246599 where: bonds (distance) C4'-P energy: -5.174 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -7.576 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -5.959 Dist. restrs. and SS energy: -19.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -117.425807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.425807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.825807 (E_RNA) where: Base-Base interactions energy: -61.203 where: short stacking energy: -23.795 Base-Backbone interact. energy: -0.908 local terms energy: -33.714787 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -6.505 flat angles C4'-P-C4' energy: -6.745 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -8.106 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -127.617269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.617269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.017269 (E_RNA) where: Base-Base interactions energy: -73.471 where: short stacking energy: -30.328 Base-Backbone interact. energy: -0.000 local terms energy: -32.546666 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -6.506 flat angles P-C4'-P energy: -4.583 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -127.155820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.155820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.555820 (E_RNA) where: Base-Base interactions energy: -73.329 where: short stacking energy: -28.234 Base-Backbone interact. energy: -0.042 local terms energy: -32.184711 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -7.076 flat angles C4'-P-C4' energy: -7.228 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: -3.900 Dist. restrs. and SS energy: -21.600 (S_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: 344 Temperature: 1.000000 Total energy: -130.321845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.321845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.721845 (E_RNA) where: Base-Base interactions energy: -75.657 where: short stacking energy: -31.305 Base-Backbone interact. energy: -0.000 local terms energy: -33.064391 where: bonds (distance) C4'-P energy: -6.103 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.817 flat angles P-C4'-P energy: -4.450 tors. eta vs tors. theta energy: -6.054 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -122.269322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.269322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.669322 (E_RNA) where: Base-Base interactions energy: -67.664 where: short stacking energy: -27.715 Base-Backbone interact. energy: -0.002 local terms energy: -33.003182 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -6.625 flat angles C4'-P-C4' energy: -7.688 flat angles P-C4'-P energy: -2.799 tors. eta vs tors. theta energy: -7.681 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -124.149605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.149605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.549605 (E_RNA) where: Base-Base interactions energy: -70.001 where: short stacking energy: -27.362 Base-Backbone interact. energy: -0.002 local terms energy: -32.546598 where: bonds (distance) C4'-P energy: -7.258 bonds (distance) P-C4' energy: -5.919 flat angles C4'-P-C4' energy: -7.261 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: -6.571 Dist. restrs. and SS energy: -21.600 (S_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: 344 Temperature: 1.150000 Total energy: -119.454848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.454848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.854848 (E_RNA) where: Base-Base interactions energy: -67.054 where: short stacking energy: -25.800 Base-Backbone interact. energy: 0.719 local terms energy: -31.520306 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -5.966 flat angles P-C4'-P energy: -3.952 tors. eta vs tors. theta energy: -5.887 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -119.052706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.052706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.412417 (E_RNA) where: Base-Base interactions energy: -71.613 where: short stacking energy: -33.696 Base-Backbone interact. energy: 0.151 local terms energy: -27.950185 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -3.982 flat angles C4'-P-C4' energy: -7.288 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -2.108 Dist. restrs. and SS energy: -19.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -118.059679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.059679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.586780 (E_RNA) where: Base-Base interactions energy: -68.219 where: short stacking energy: -24.435 Base-Backbone interact. energy: -0.074 local terms energy: -34.293573 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -8.659 flat angles P-C4'-P energy: -4.371 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: -15.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -116.996271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.996271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.396271 (E_RNA) where: Base-Base interactions energy: -66.121 where: short stacking energy: -28.312 Base-Backbone interact. energy: -0.001 local terms energy: -29.274074 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -6.442 flat angles C4'-P-C4' energy: -6.711 flat angles P-C4'-P energy: -2.434 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -112.406425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.406425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.450586 (E_RNA) where: Base-Base interactions energy: -63.734 where: short stacking energy: -23.492 Base-Backbone interact. energy: -0.000 local terms energy: -30.716066 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -5.328 flat angles P-C4'-P energy: -2.397 tors. eta vs tors. theta energy: -5.567 Dist. restrs. and SS energy: -17.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -128.257642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.257642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.657642 (E_RNA) where: Base-Base interactions energy: -72.463 where: short stacking energy: -34.236 Base-Backbone interact. energy: 0.115 local terms energy: -34.309771 where: bonds (distance) C4'-P energy: -6.383 bonds (distance) P-C4' energy: -8.052 flat angles C4'-P-C4' energy: -8.637 flat angles P-C4'-P energy: -5.315 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -127.128837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.128837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.528837 (E_RNA) where: Base-Base interactions energy: -69.334 where: short stacking energy: -31.553 Base-Backbone interact. energy: -1.053 local terms energy: -35.141969 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -5.293 flat angles C4'-P-C4' energy: -7.778 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: -8.544 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -124.889502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.889502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.289502 (E_RNA) where: Base-Base interactions energy: -67.965 where: short stacking energy: -30.129 Base-Backbone interact. energy: -0.000 local terms energy: -35.323836 where: bonds (distance) C4'-P energy: -5.357 bonds (distance) P-C4' energy: -9.035 flat angles C4'-P-C4' energy: -7.700 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -7.451 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -119.132632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.132632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.532632 (E_RNA) where: Base-Base interactions energy: -66.802 where: short stacking energy: -30.234 Base-Backbone interact. energy: -0.006 local terms energy: -30.724271 where: bonds (distance) C4'-P energy: -5.796 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -7.942 flat angles P-C4'-P energy: -0.105 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -121.859399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.859399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.972776 (E_RNA) where: Base-Base interactions energy: -72.184 where: short stacking energy: -27.931 Base-Backbone interact. energy: -1.017 local terms energy: -30.771149 where: bonds (distance) C4'-P energy: -5.940 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -6.346 flat angles P-C4'-P energy: -4.985 tors. eta vs tors. theta energy: -5.935 Dist. restrs. and SS energy: -17.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -118.329064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.329064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.553423 (E_RNA) where: Base-Base interactions energy: -66.620 where: short stacking energy: -32.856 Base-Backbone interact. energy: -0.000 local terms energy: -31.933698 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -5.522 flat angles C4'-P-C4' energy: -7.771 flat angles P-C4'-P energy: -4.285 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: -19.776 (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: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -117.893876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.893876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.293876 (E_RNA) where: Base-Base interactions energy: -62.554 where: short stacking energy: -27.726 Base-Backbone interact. energy: -0.000 local terms energy: -33.740281 where: bonds (distance) C4'-P energy: -5.165 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.095 flat angles P-C4'-P energy: -4.225 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -116.248398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.248398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.601049 (E_RNA) where: Base-Base interactions energy: -66.768 where: short stacking energy: -29.645 Base-Backbone interact. energy: -0.003 local terms energy: -29.830529 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -6.031 flat angles P-C4'-P energy: -4.163 tors. eta vs tors. theta energy: -5.024 Dist. restrs. and SS energy: -19.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -108.255916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.255916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.655916 (E_RNA) where: Base-Base interactions energy: -62.701 where: short stacking energy: -26.049 Base-Backbone interact. energy: -0.068 local terms energy: -23.886940 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -2.415 flat angles P-C4'-P energy: -0.362 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -111.440848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.440848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.669835 (E_RNA) where: Base-Base interactions energy: -58.115 where: short stacking energy: -25.825 Base-Backbone interact. energy: -0.001 local terms energy: -33.554142 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -6.966 flat angles P-C4'-P energy: -5.031 tors. eta vs tors. theta energy: -6.745 Dist. restrs. and SS energy: -19.771 (S_DIST_RNA) chem. 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: -127.585185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.585185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.811671 (E_RNA) where: Base-Base interactions energy: -74.111 where: short stacking energy: -33.651 Base-Backbone interact. energy: -0.000 local terms energy: -33.700908 where: bonds (distance) C4'-P energy: -5.399 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -7.965 flat angles P-C4'-P energy: -2.332 tors. eta vs tors. theta energy: -8.946 Dist. restrs. and SS energy: -19.774 (S_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: 346 Temperature: 0.950000 Total energy: -127.100382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.100382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.500382 (E_RNA) where: Base-Base interactions energy: -68.720 where: short stacking energy: -28.356 Base-Backbone interact. energy: -0.000 local terms energy: -36.780570 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -7.826 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -7.300 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -124.300621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.300621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.700621 (E_RNA) where: Base-Base interactions energy: -66.964 where: short stacking energy: -28.343 Base-Backbone interact. energy: -0.000 local terms energy: -35.737024 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -8.282 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -6.426 Dist. restrs. and SS energy: -21.600 (S_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: 346 Temperature: 1.050000 Total energy: -125.746757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.746757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.957773 (E_RNA) where: Base-Base interactions energy: -72.924 where: short stacking energy: -29.407 Base-Backbone interact. energy: -1.017 local terms energy: -32.017042 where: bonds (distance) C4'-P energy: -5.216 bonds (distance) P-C4' energy: -6.406 flat angles C4'-P-C4' energy: -8.067 flat angles P-C4'-P energy: -4.811 tors. eta vs tors. theta energy: -7.518 Dist. restrs. and SS energy: -19.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -120.563494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.563494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.963494 (E_RNA) where: Base-Base interactions energy: -67.871 where: short stacking energy: -25.378 Base-Backbone interact. energy: -0.455 local terms energy: -30.637615 where: bonds (distance) C4'-P energy: -4.751 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.291 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -115.578001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.578001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.762046 (E_RNA) where: Base-Base interactions energy: -60.890 where: short stacking energy: -31.512 Base-Backbone interact. energy: -0.348 local terms energy: -36.524302 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -7.775 flat angles C4'-P-C4' energy: -8.002 flat angles P-C4'-P energy: -4.703 tors. eta vs tors. theta energy: -8.697 Dist. restrs. and SS energy: -17.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -115.100662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.100662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.500662 (E_RNA) where: Base-Base interactions energy: -66.561 where: short stacking energy: -26.900 Base-Backbone interact. energy: -0.009 local terms energy: -26.931419 where: bonds (distance) C4'-P energy: -3.064 bonds (distance) P-C4' energy: -5.619 flat angles C4'-P-C4' energy: -7.050 flat angles P-C4'-P energy: -2.466 tors. eta vs tors. theta energy: -8.732 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -116.906760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.906760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.306760 (E_RNA) where: Base-Base interactions energy: -61.795 where: short stacking energy: -29.682 Base-Backbone interact. energy: -1.054 local terms energy: -32.457466 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -8.178 flat angles C4'-P-C4' energy: -6.801 flat angles P-C4'-P energy: -4.124 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -115.320285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.320285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.542365 (E_RNA) where: Base-Base interactions energy: -69.497 where: short stacking energy: -25.807 Base-Backbone interact. energy: -0.001 local terms energy: -26.045034 where: bonds (distance) C4'-P energy: -6.388 bonds (distance) P-C4' energy: -6.350 flat angles C4'-P-C4' energy: -4.655 flat angles P-C4'-P energy: -2.500 tors. eta vs tors. theta energy: -6.153 Dist. restrs. and SS energy: -19.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -112.562303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.562303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.962303 (E_RNA) where: Base-Base interactions energy: -63.675 where: short stacking energy: -25.647 Base-Backbone interact. energy: 1.992 local terms energy: -29.279790 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -6.230 flat angles C4'-P-C4' energy: -6.166 flat angles P-C4'-P energy: -3.056 tors. eta vs tors. theta energy: -6.868 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -130.306176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.306176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.706176 (E_RNA) where: Base-Base interactions energy: -74.271 where: short stacking energy: -30.904 Base-Backbone interact. energy: -0.366 local terms energy: -34.069297 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.892 flat angles C4'-P-C4' energy: -5.659 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -6.364 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -127.324791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.324791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.724791 (E_RNA) where: Base-Base interactions energy: -69.628 where: short stacking energy: -31.387 Base-Backbone interact. energy: 0.313 local terms energy: -36.410226 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -7.008 flat angles C4'-P-C4' energy: -9.740 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: -21.600 (S_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: 347 Temperature: 1.000000 Total energy: -130.575715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.575715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.975715 (E_RNA) where: Base-Base interactions energy: -69.218 where: short stacking energy: -29.987 Base-Backbone interact. energy: -0.841 local terms energy: -38.916563 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -6.527 flat angles C4'-P-C4' energy: -8.537 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -8.828 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -123.517627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.517627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.718307 (E_RNA) where: Base-Base interactions energy: -67.687 where: short stacking energy: -31.122 Base-Backbone interact. energy: -0.001 local terms energy: -36.030491 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -6.189 flat angles C4'-P-C4' energy: -8.547 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -8.465 Dist. restrs. and SS energy: -19.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -126.335319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.335319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.735319 (E_RNA) where: Base-Base interactions energy: -72.378 where: short stacking energy: -29.207 Base-Backbone interact. energy: -0.002 local terms energy: -32.355514 where: bonds (distance) C4'-P energy: -5.472 bonds (distance) P-C4' energy: -6.171 flat angles C4'-P-C4' energy: -7.572 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -6.777 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -121.777004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.777004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.935019 (E_RNA) where: Base-Base interactions energy: -68.247 where: short stacking energy: -33.342 Base-Backbone interact. energy: -0.000 local terms energy: -35.687296 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -6.929 flat angles C4'-P-C4' energy: -8.862 flat angles P-C4'-P energy: -4.369 tors. eta vs tors. theta energy: -7.488 Dist. restrs. and SS energy: -17.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -120.631108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.631108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.031108 (E_RNA) where: Base-Base interactions energy: -69.063 where: short stacking energy: -28.902 Base-Backbone interact. energy: -0.907 local terms energy: -29.060923 where: bonds (distance) C4'-P energy: -4.446 bonds (distance) P-C4' energy: -8.510 flat angles C4'-P-C4' energy: -7.541 flat angles P-C4'-P energy: -0.873 tors. eta vs tors. theta energy: -7.690 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -116.568865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.568865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.783904 (E_RNA) where: Base-Base interactions energy: -67.625 where: short stacking energy: -26.324 Base-Backbone interact. energy: -0.001 local terms energy: -29.158353 where: bonds (distance) C4'-P energy: -3.096 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -7.240 flat angles P-C4'-P energy: -3.230 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: -19.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -114.802476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.802476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.202476 (E_RNA) where: Base-Base interactions energy: -64.174 where: short stacking energy: -27.508 Base-Backbone interact. energy: -0.393 local terms energy: -28.635663 where: bonds (distance) C4'-P energy: -5.642 bonds (distance) P-C4' energy: -6.379 flat angles C4'-P-C4' energy: -6.629 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -4.643 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -111.828278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.828278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.228278 (E_RNA) where: Base-Base interactions energy: -67.723 where: short stacking energy: -25.939 Base-Backbone interact. energy: -0.000 local terms energy: -22.504636 where: bonds (distance) C4'-P energy: -5.510 bonds (distance) P-C4' energy: -6.365 flat angles C4'-P-C4' energy: -4.740 flat angles P-C4'-P energy: 1.096 tors. eta vs tors. theta energy: -6.986 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -128.653440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.653440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.053440 (E_RNA) where: Base-Base interactions energy: -72.755 where: short stacking energy: -32.801 Base-Backbone interact. energy: -0.128 local terms energy: -34.169749 where: bonds (distance) C4'-P energy: -7.518 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -6.917 flat angles P-C4'-P energy: -3.890 tors. eta vs tors. theta energy: -6.504 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -128.631698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.631698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.031698 (E_RNA) where: Base-Base interactions energy: -70.573 where: short stacking energy: -28.472 Base-Backbone interact. energy: -1.055 local terms energy: -35.402954 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -6.262 flat angles C4'-P-C4' energy: -8.613 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -8.337 Dist. restrs. and SS energy: -21.600 (S_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: 348 Temperature: 1.000000 Total energy: -125.511190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.511190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.739488 (E_RNA) where: Base-Base interactions energy: -68.213 where: short stacking energy: -26.550 Base-Backbone interact. energy: -1.056 local terms energy: -36.470889 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -6.030 flat angles P-C4'-P energy: -5.913 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: -19.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -126.915061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.915061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.315061 (E_RNA) where: Base-Base interactions energy: -69.192 where: short stacking energy: -29.727 Base-Backbone interact. energy: -0.399 local terms energy: -35.724108 where: bonds (distance) C4'-P energy: -6.433 bonds (distance) P-C4' energy: -7.340 flat angles C4'-P-C4' energy: -8.583 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -122.838414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.838414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.238414 (E_RNA) where: Base-Base interactions energy: -69.390 where: short stacking energy: -24.518 Base-Backbone interact. energy: -0.091 local terms energy: -31.757834 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -6.449 flat angles C4'-P-C4' energy: -6.615 flat angles P-C4'-P energy: -2.937 tors. eta vs tors. theta energy: -8.517 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -116.840794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.840794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.240794 (E_RNA) where: Base-Base interactions energy: -63.305 where: short stacking energy: -25.690 Base-Backbone interact. energy: -0.103 local terms energy: -31.833549 where: bonds (distance) C4'-P energy: -5.819 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -5.936 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -119.466758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.466758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.866758 (E_RNA) where: Base-Base interactions energy: -65.558 where: short stacking energy: -23.554 Base-Backbone interact. energy: -0.592 local terms energy: -31.717028 where: bonds (distance) C4'-P energy: -6.619 bonds (distance) P-C4' energy: -6.350 flat angles C4'-P-C4' energy: -7.374 flat angles P-C4'-P energy: -3.976 tors. eta vs tors. theta energy: -7.399 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -119.905006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.905006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.955759 (E_RNA) where: Base-Base interactions energy: -71.902 where: short stacking energy: -31.060 Base-Backbone interact. energy: -0.466 local terms energy: -29.587712 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -5.135 flat angles P-C4'-P energy: -2.726 tors. eta vs tors. theta energy: -6.509 Dist. restrs. and SS energy: -17.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -102.655036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.655036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.013763 (E_RNA) where: Base-Base interactions energy: -58.689 where: short stacking energy: -27.460 Base-Backbone interact. energy: -0.048 local terms energy: -24.276045 where: bonds (distance) C4'-P energy: -3.633 bonds (distance) P-C4' energy: -5.604 flat angles C4'-P-C4' energy: -7.935 flat angles P-C4'-P energy: -2.739 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: -19.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -117.092797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.092797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.492797 (E_RNA) where: Base-Base interactions energy: -64.513 where: short stacking energy: -31.091 Base-Backbone interact. energy: -0.001 local terms energy: -30.979476 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -6.653 flat angles C4'-P-C4' energy: -7.446 flat angles P-C4'-P energy: -3.172 tors. eta vs tors. theta energy: -6.672 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -126.527513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.527513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.927513 (E_RNA) where: Base-Base interactions energy: -73.046 where: short stacking energy: -33.636 Base-Backbone interact. energy: -0.000 local terms energy: -31.881108 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -6.332 flat angles P-C4'-P energy: -2.417 tors. eta vs tors. theta energy: -8.534 Dist. restrs. and SS energy: -21.600 (S_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: 349 Temperature: 0.950000 Total energy: -126.676160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.676160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.076160 (E_RNA) where: Base-Base interactions energy: -70.146 where: short stacking energy: -31.682 Base-Backbone interact. energy: -0.634 local terms energy: -34.296449 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -7.766 flat angles C4'-P-C4' energy: -8.256 flat angles P-C4'-P energy: -4.583 tors. eta vs tors. theta energy: -6.228 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -127.700381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.700381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.100381 (E_RNA) where: Base-Base interactions energy: -74.925 where: short stacking energy: -30.534 Base-Backbone interact. energy: -0.000 local terms energy: -31.174669 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -8.161 flat angles P-C4'-P energy: -1.887 tors. eta vs tors. theta energy: -4.809 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -125.076809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.076809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.476809 (E_RNA) where: Base-Base interactions energy: -68.119 where: short stacking energy: -30.708 Base-Backbone interact. energy: -0.874 local terms energy: -34.483651 where: bonds (distance) C4'-P energy: -5.837 bonds (distance) P-C4' energy: -6.741 flat angles C4'-P-C4' energy: -8.030 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -8.691 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -117.014496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.014496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.313899 (E_RNA) where: Base-Base interactions energy: -61.945 where: short stacking energy: -26.690 Base-Backbone interact. energy: -0.000 local terms energy: -35.368487 where: bonds (distance) C4'-P energy: -5.352 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -8.421 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: -19.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -117.558336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.558336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.958336 (E_RNA) where: Base-Base interactions energy: -65.776 where: short stacking energy: -22.396 Base-Backbone interact. energy: -0.102 local terms energy: -30.079855 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.546 flat angles P-C4'-P energy: -3.571 tors. eta vs tors. theta energy: -2.202 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -122.657759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.657759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.057759 (E_RNA) where: Base-Base interactions energy: -68.437 where: short stacking energy: -32.736 Base-Backbone interact. energy: -0.614 local terms energy: -32.006011 where: bonds (distance) C4'-P energy: -6.511 bonds (distance) P-C4' energy: -6.153 flat angles C4'-P-C4' energy: -6.560 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -7.665 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -114.945301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.945301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.345301 (E_RNA) where: Base-Base interactions energy: -67.234 where: short stacking energy: -30.510 Base-Backbone interact. energy: -0.001 local terms energy: -26.109598 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -4.809 flat angles P-C4'-P energy: -1.109 tors. eta vs tors. theta energy: -4.744 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -110.704955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.704955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.104955 (E_RNA) where: Base-Base interactions energy: -62.519 where: short stacking energy: -30.113 Base-Backbone interact. energy: -0.002 local terms energy: -26.584385 where: bonds (distance) C4'-P energy: -5.141 bonds (distance) P-C4' energy: -5.392 flat angles C4'-P-C4' energy: -5.515 flat angles P-C4'-P energy: -2.876 tors. eta vs tors. theta energy: -7.660 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -113.929513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.929513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.906266 (E_RNA) where: Base-Base interactions energy: -67.757 where: short stacking energy: -33.996 Base-Backbone interact. energy: -0.000 local terms energy: -30.149237 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -3.380 flat angles P-C4'-P energy: -3.034 tors. eta vs tors. theta energy: -8.785 Dist. restrs. and SS energy: -16.023 (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: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -128.284878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.284878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.736261 (E_RNA) where: Base-Base interactions energy: -70.253 where: short stacking energy: -34.833 Base-Backbone interact. energy: -0.685 local terms energy: -37.798282 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -8.047 flat angles C4'-P-C4' energy: -8.746 flat angles P-C4'-P energy: -3.462 tors. eta vs tors. theta energy: -9.094 Dist. restrs. and SS energy: -19.549 (S_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: 350 Temperature: 0.950000 Total energy: -124.690267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.690267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.090267 (E_RNA) where: Base-Base interactions energy: -71.292 where: short stacking energy: -27.173 Base-Backbone interact. energy: -1.733 local terms energy: -30.065721 where: bonds (distance) C4'-P energy: -5.841 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -7.524 flat angles P-C4'-P energy: -4.187 tors. eta vs tors. theta energy: -3.884 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -124.424147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.424147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.824147 (E_RNA) where: Base-Base interactions energy: -67.999 where: short stacking energy: -32.725 Base-Backbone interact. energy: -0.633 local terms energy: -34.192271 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -6.036 flat angles C4'-P-C4' energy: -7.527 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: -21.600 (S_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: 350 Temperature: 1.050000 Total energy: -124.741130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.741130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.141130 (E_RNA) where: Base-Base interactions energy: -70.118 where: short stacking energy: -31.279 Base-Backbone interact. energy: -0.001 local terms energy: -33.022437 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -8.100 flat angles C4'-P-C4' energy: -6.615 flat angles P-C4'-P energy: -3.312 tors. eta vs tors. theta energy: -7.577 Dist. restrs. and SS energy: -21.600 (S_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: 350 Temperature: 1.100000 Total energy: -125.320501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.320501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.720501 (E_RNA) where: Base-Base interactions energy: -69.877 where: short stacking energy: -29.372 Base-Backbone interact. energy: 0.578 local terms energy: -34.421892 where: bonds (distance) C4'-P energy: -7.609 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -7.765 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -4.744 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -119.936471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.936471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.336471 (E_RNA) where: Base-Base interactions energy: -61.048 where: short stacking energy: -27.390 Base-Backbone interact. energy: -1.824 local terms energy: -35.464329 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -5.539 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -112.797515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.797515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.197515 (E_RNA) where: Base-Base interactions energy: -60.559 where: short stacking energy: -19.230 Base-Backbone interact. energy: -0.069 local terms energy: -30.568695 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -5.044 flat angles C4'-P-C4' energy: -7.454 flat angles P-C4'-P energy: -3.871 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -120.102050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.102050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.450691 (E_RNA) where: Base-Base interactions energy: -65.986 where: short stacking energy: -30.801 Base-Backbone interact. energy: -1.378 local terms energy: -37.086722 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -7.090 flat angles P-C4'-P energy: -5.548 tors. eta vs tors. theta energy: -8.180 Dist. restrs. and SS energy: -15.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -118.983246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.983246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.383246 (E_RNA) where: Base-Base interactions energy: -64.298 where: short stacking energy: -27.473 Base-Backbone interact. energy: -0.001 local terms energy: -33.084424 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -6.327 flat angles C4'-P-C4' energy: -7.807 flat angles P-C4'-P energy: -4.735 tors. eta vs tors. theta energy: -6.859 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -117.132175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.132175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.532175 (E_RNA) where: Base-Base interactions energy: -62.949 where: short stacking energy: -27.318 Base-Backbone interact. energy: -0.001 local terms energy: -32.581545 where: bonds (distance) C4'-P energy: -5.609 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.726 flat angles P-C4'-P energy: -1.826 tors. eta vs tors. theta energy: -7.523 Dist. restrs. and SS energy: -21.600 (S_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: 351 Temperature: 0.900000 Total energy: -124.846041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.846041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.182576 (E_RNA) where: Base-Base interactions energy: -75.130 where: short stacking energy: -23.849 Base-Backbone interact. energy: -0.008 local terms energy: -30.044194 where: bonds (distance) C4'-P energy: -5.779 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -7.117 flat angles P-C4'-P energy: -2.753 tors. eta vs tors. theta energy: -5.083 Dist. restrs. and SS energy: -19.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -123.612605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.612605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.012605 (E_RNA) where: Base-Base interactions energy: -68.648 where: short stacking energy: -31.600 Base-Backbone interact. energy: -0.850 local terms energy: -32.514778 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -6.867 flat angles C4'-P-C4' energy: -8.385 flat angles P-C4'-P energy: -2.909 tors. eta vs tors. theta energy: -6.422 Dist. restrs. and SS energy: -21.600 (S_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: 351 Temperature: 1.000000 Total energy: -122.999868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.999868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.399868 (E_RNA) where: Base-Base interactions energy: -67.181 where: short stacking energy: -27.459 Base-Backbone interact. energy: -0.913 local terms energy: -33.305954 where: bonds (distance) C4'-P energy: -6.380 bonds (distance) P-C4' energy: -6.150 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -5.047 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: -21.600 (S_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: 351 Temperature: 1.050000 Total energy: -125.190455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.190455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.590455 (E_RNA) where: Base-Base interactions energy: -68.671 where: short stacking energy: -32.309 Base-Backbone interact. energy: -0.873 local terms energy: -34.046765 where: bonds (distance) C4'-P energy: -6.681 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -6.137 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -8.013 Dist. restrs. and SS energy: -21.600 (S_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: 351 Temperature: 1.100000 Total energy: -118.309266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.309266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.538062 (E_RNA) where: Base-Base interactions energy: -72.854 where: short stacking energy: -21.944 Base-Backbone interact. energy: 0.464 local terms energy: -26.147425 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -7.042 flat angles P-C4'-P energy: -2.070 tors. eta vs tors. theta energy: -2.376 Dist. restrs. and SS energy: -19.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -120.743232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.743232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.472599 (E_RNA) where: Base-Base interactions energy: -67.584 where: short stacking energy: -36.342 Base-Backbone interact. energy: -0.000 local terms energy: -35.888469 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -8.618 flat angles P-C4'-P energy: -3.398 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: -17.271 (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: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -117.947523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.947523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.347523 (E_RNA) where: Base-Base interactions energy: -64.464 where: short stacking energy: -29.766 Base-Backbone interact. energy: 0.442 local terms energy: -32.325559 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -5.214 flat angles C4'-P-C4' energy: -9.219 flat angles P-C4'-P energy: -5.008 tors. eta vs tors. theta energy: -5.963 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -118.916282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.916282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.136178 (E_RNA) where: Base-Base interactions energy: -63.591 where: short stacking energy: -25.862 Base-Backbone interact. energy: -0.291 local terms energy: -35.254246 where: bonds (distance) C4'-P energy: -6.184 bonds (distance) P-C4' energy: -7.037 flat angles C4'-P-C4' energy: -8.338 flat angles P-C4'-P energy: -5.524 tors. eta vs tors. theta energy: -8.171 Dist. restrs. and SS energy: -19.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -111.262416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.262416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.662416 (E_RNA) where: Base-Base interactions energy: -64.083 where: short stacking energy: -23.586 Base-Backbone interact. energy: -0.001 local terms energy: -25.578290 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -3.282 flat angles P-C4'-P energy: -2.735 tors. eta vs tors. theta energy: -5.004 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -116.136391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.136391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.536391 (E_RNA) where: Base-Base interactions energy: -67.460 where: short stacking energy: -24.606 Base-Backbone interact. energy: 1.825 local terms energy: -28.901192 where: bonds (distance) C4'-P energy: -5.820 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -4.501 flat angles P-C4'-P energy: -4.927 tors. eta vs tors. theta energy: -5.675 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -128.048632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.048632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.448632 (E_RNA) where: Base-Base interactions energy: -71.963 where: short stacking energy: -28.435 Base-Backbone interact. energy: -0.550 local terms energy: -33.935615 where: bonds (distance) C4'-P energy: -7.555 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -5.061 flat angles P-C4'-P energy: -4.638 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -123.769946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.769946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.975641 (E_RNA) where: Base-Base interactions energy: -66.121 where: short stacking energy: -32.070 Base-Backbone interact. energy: -0.000 local terms energy: -37.854057 where: bonds (distance) C4'-P energy: -7.547 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.195 flat angles P-C4'-P energy: -4.669 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: -19.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -124.912878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.912878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.127712 (E_RNA) where: Base-Base interactions energy: -69.956 where: short stacking energy: -33.429 Base-Backbone interact. energy: -0.041 local terms energy: -35.130309 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -6.722 flat angles C4'-P-C4' energy: -7.971 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -5.518 Dist. restrs. and SS energy: -19.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -121.098117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.098117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.498117 (E_RNA) where: Base-Base interactions energy: -65.040 where: short stacking energy: -28.265 Base-Backbone interact. energy: -0.000 local terms energy: -34.457906 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -6.463 flat angles C4'-P-C4' energy: -8.069 flat angles P-C4'-P energy: -2.177 tors. eta vs tors. theta energy: -9.354 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -117.797787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.797787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.019411 (E_RNA) where: Base-Base interactions energy: -64.199 where: short stacking energy: -30.498 Base-Backbone interact. energy: -0.000 local terms energy: -35.820326 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -7.825 flat angles P-C4'-P energy: -2.807 tors. eta vs tors. theta energy: -8.762 Dist. restrs. and SS energy: -17.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -123.679051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.679051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.079051 (E_RNA) where: Base-Base interactions energy: -69.283 where: short stacking energy: -29.766 Base-Backbone interact. energy: 0.823 local terms energy: -33.619032 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -6.870 flat angles C4'-P-C4' energy: -6.160 flat angles P-C4'-P energy: -3.505 tors. eta vs tors. theta energy: -8.154 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -118.293996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.293996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.693996 (E_RNA) where: Base-Base interactions energy: -61.365 where: short stacking energy: -28.031 Base-Backbone interact. energy: -1.181 local terms energy: -34.147754 where: bonds (distance) C4'-P energy: -7.554 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -7.443 flat angles P-C4'-P energy: -3.893 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: -21.600 (S_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: 352 Temperature: 1.250000 Total energy: -112.141078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.141078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.252749 (E_RNA) where: Base-Base interactions energy: -67.719 where: short stacking energy: -27.810 Base-Backbone interact. energy: -0.375 local terms energy: -26.158318 where: bonds (distance) C4'-P energy: -5.600 bonds (distance) P-C4' energy: -4.954 flat angles C4'-P-C4' energy: -5.740 flat angles P-C4'-P energy: -1.513 tors. eta vs tors. theta energy: -8.351 Dist. restrs. and SS energy: -17.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -116.938567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.938567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.338567 (E_RNA) where: Base-Base interactions energy: -60.606 where: short stacking energy: -29.107 Base-Backbone interact. energy: -0.865 local terms energy: -33.867267 where: bonds (distance) C4'-P energy: -6.540 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -8.142 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: -6.241 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -115.770067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.770067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.170067 (E_RNA) where: Base-Base interactions energy: -68.221 where: short stacking energy: -29.486 Base-Backbone interact. energy: -0.000 local terms energy: -25.949164 where: bonds (distance) C4'-P energy: -5.402 bonds (distance) P-C4' energy: -8.287 flat angles C4'-P-C4' energy: -4.347 flat angles P-C4'-P energy: -1.027 tors. eta vs tors. theta energy: -6.887 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -127.598829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.598829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.998829 (E_RNA) where: Base-Base interactions energy: -70.477 where: short stacking energy: -33.079 Base-Backbone interact. energy: 0.140 local terms energy: -35.661332 where: bonds (distance) C4'-P energy: -6.335 bonds (distance) P-C4' energy: -7.851 flat angles C4'-P-C4' energy: -7.789 flat angles P-C4'-P energy: -4.834 tors. eta vs tors. theta energy: -8.852 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -127.847605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.847605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.247605 (E_RNA) where: Base-Base interactions energy: -72.153 where: short stacking energy: -27.151 Base-Backbone interact. energy: -1.017 local terms energy: -33.078229 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -6.420 flat angles C4'-P-C4' energy: -6.996 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -6.882 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -124.808006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.808006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.045385 (E_RNA) where: Base-Base interactions energy: -78.602 where: short stacking energy: -22.597 Base-Backbone interact. energy: -0.001 local terms energy: -28.442102 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -6.128 flat angles C4'-P-C4' energy: -8.249 flat angles P-C4'-P energy: -3.087 tors. eta vs tors. theta energy: -3.506 Dist. restrs. and SS energy: -17.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -120.167031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.167031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.567031 (E_RNA) where: Base-Base interactions energy: -64.519 where: short stacking energy: -27.375 Base-Backbone interact. energy: -0.004 local terms energy: -34.044696 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -8.964 flat angles P-C4'-P energy: -1.723 tors. eta vs tors. theta energy: -7.866 Dist. restrs. and SS energy: -21.600 (S_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: 353 Temperature: 1.100000 Total energy: -119.033828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.033828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.433828 (E_RNA) where: Base-Base interactions energy: -71.104 where: short stacking energy: -23.574 Base-Backbone interact. energy: -1.293 local terms energy: -25.036712 where: bonds (distance) C4'-P energy: -5.407 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -2.864 flat angles P-C4'-P energy: -4.807 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: -21.600 (S_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: 353 Temperature: 1.150000 Total energy: -120.259073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.259073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.659073 (E_RNA) where: Base-Base interactions energy: -71.776 where: short stacking energy: -21.419 Base-Backbone interact. energy: -0.024 local terms energy: -26.859262 where: bonds (distance) C4'-P energy: -6.024 bonds (distance) P-C4' energy: -5.939 flat angles C4'-P-C4' energy: -5.689 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -2.759 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -117.734861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.734861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.134861 (E_RNA) where: Base-Base interactions energy: -65.443 where: short stacking energy: -22.279 Base-Backbone interact. energy: -0.439 local terms energy: -30.252903 where: bonds (distance) C4'-P energy: -4.620 bonds (distance) P-C4' energy: -8.153 flat angles C4'-P-C4' energy: -5.472 flat angles P-C4'-P energy: -3.672 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.250000 Total energy: -111.662274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.662274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.062274 (E_RNA) where: Base-Base interactions energy: -60.369 where: short stacking energy: -19.022 Base-Backbone interact. energy: -0.890 local terms energy: -28.802607 where: bonds (distance) C4'-P energy: -6.226 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -6.072 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -3.076 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -112.249669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.249669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.455368 (E_RNA) where: Base-Base interactions energy: -63.596 where: short stacking energy: -27.180 Base-Backbone interact. energy: -0.006 local terms energy: -28.853937 where: bonds (distance) C4'-P energy: -5.982 bonds (distance) P-C4' energy: -6.576 flat angles C4'-P-C4' energy: -7.082 flat angles P-C4'-P energy: -2.992 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: -19.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -109.444448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.444448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.844448 (E_RNA) where: Base-Base interactions energy: -57.768 where: short stacking energy: -13.653 Base-Backbone interact. energy: -0.053 local terms energy: -30.023791 where: bonds (distance) C4'-P energy: -4.594 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -6.525 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -4.496 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -126.858515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.858515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.258515 (E_RNA) where: Base-Base interactions energy: -70.535 where: short stacking energy: -31.005 Base-Backbone interact. energy: -0.000 local terms energy: -34.722740 where: bonds (distance) C4'-P energy: -8.789 bonds (distance) P-C4' energy: -7.470 flat angles C4'-P-C4' energy: -7.325 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -5.861 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -124.902034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.902034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.302034 (E_RNA) where: Base-Base interactions energy: -64.212 where: short stacking energy: -25.643 Base-Backbone interact. energy: -0.000 local terms energy: -39.089754 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -9.195 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -6.686 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -126.103747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.103747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.503747 (E_RNA) where: Base-Base interactions energy: -70.536 where: short stacking energy: -32.334 Base-Backbone interact. energy: -0.141 local terms energy: -33.827021 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -5.812 flat angles C4'-P-C4' energy: -7.077 flat angles P-C4'-P energy: -6.027 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -126.680567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.680567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.080567 (E_RNA) where: Base-Base interactions energy: -65.896 where: short stacking energy: -27.532 Base-Backbone interact. energy: -1.074 local terms energy: -38.110933 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -7.769 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: -21.600 (S_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: 354 Temperature: 1.100000 Total energy: -124.947629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.947629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.347629 (E_RNA) where: Base-Base interactions energy: -72.726 where: short stacking energy: -30.296 Base-Backbone interact. energy: -0.230 local terms energy: -30.391053 where: bonds (distance) C4'-P energy: -5.439 bonds (distance) P-C4' energy: -7.227 flat angles C4'-P-C4' energy: -7.440 flat angles P-C4'-P energy: -3.742 tors. eta vs tors. theta energy: -6.544 Dist. restrs. and SS energy: -21.600 (S_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: 354 Temperature: 1.150000 Total energy: -117.576855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.576855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.976855 (E_RNA) where: Base-Base interactions energy: -66.706 where: short stacking energy: -28.498 Base-Backbone interact. energy: -0.000 local terms energy: -29.270957 where: bonds (distance) C4'-P energy: -3.841 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -6.933 flat angles P-C4'-P energy: -4.189 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -116.510893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.510893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.178523 (E_RNA) where: Base-Base interactions energy: -65.437 where: short stacking energy: -37.880 Base-Backbone interact. energy: -0.004 local terms energy: -35.737308 where: bonds (distance) C4'-P energy: -6.433 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -5.755 flat angles P-C4'-P energy: -5.281 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: -15.332 (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: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -108.807614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.807614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.207614 (E_RNA) where: Base-Base interactions energy: -60.414 where: short stacking energy: -22.513 Base-Backbone interact. energy: -0.095 local terms energy: -26.698672 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -5.640 flat angles C4'-P-C4' energy: -6.991 flat angles P-C4'-P energy: -3.107 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -113.135341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.135341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.274794 (E_RNA) where: Base-Base interactions energy: -69.510 where: short stacking energy: -23.640 Base-Backbone interact. energy: 1.616 local terms energy: -27.380784 where: bonds (distance) C4'-P energy: -5.812 bonds (distance) P-C4' energy: -4.315 flat angles C4'-P-C4' energy: -7.352 flat angles P-C4'-P energy: -5.056 tors. eta vs tors. theta energy: -4.846 Dist. restrs. and SS energy: -17.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -105.290342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.290342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.690342 (E_RNA) where: Base-Base interactions energy: -59.381 where: short stacking energy: -24.861 Base-Backbone interact. energy: -0.011 local terms energy: -24.297908 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -5.858 flat angles C4'-P-C4' energy: -7.277 flat angles P-C4'-P energy: -1.519 tors. eta vs tors. theta energy: -2.080 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -125.630268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.630268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.030268 (E_RNA) where: Base-Base interactions energy: -70.050 where: short stacking energy: -33.257 Base-Backbone interact. energy: -0.003 local terms energy: -33.977536 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.986 flat angles P-C4'-P energy: -3.533 tors. eta vs tors. theta energy: -7.680 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -126.224134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.224134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.624134 (E_RNA) where: Base-Base interactions energy: -70.550 where: short stacking energy: -30.023 Base-Backbone interact. energy: -0.268 local terms energy: -33.806194 where: bonds (distance) C4'-P energy: -6.068 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -8.368 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -4.853 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -125.989214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.989214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.389214 (E_RNA) where: Base-Base interactions energy: -71.506 where: short stacking energy: -30.873 Base-Backbone interact. energy: -0.000 local terms energy: -32.882770 where: bonds (distance) C4'-P energy: -5.821 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -7.456 flat angles P-C4'-P energy: -4.548 tors. eta vs tors. theta energy: -6.520 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -127.184356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.184356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.584356 (E_RNA) where: Base-Base interactions energy: -73.235 where: short stacking energy: -31.529 Base-Backbone interact. energy: -0.123 local terms energy: -32.226330 where: bonds (distance) C4'-P energy: -6.462 bonds (distance) P-C4' energy: -5.600 flat angles C4'-P-C4' energy: -8.164 flat angles P-C4'-P energy: -4.279 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -122.499401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.499401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.716336 (E_RNA) where: Base-Base interactions energy: -68.613 where: short stacking energy: -27.438 Base-Backbone interact. energy: -0.413 local terms energy: -33.690849 where: bonds (distance) C4'-P energy: -5.054 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.196 flat angles P-C4'-P energy: -6.276 tors. eta vs tors. theta energy: -6.845 Dist. restrs. and SS energy: -19.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -125.578770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.578770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.797960 (E_RNA) where: Base-Base interactions energy: -70.163 where: short stacking energy: -32.496 Base-Backbone interact. energy: -0.003 local terms energy: -35.632026 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -8.418 flat angles P-C4'-P energy: -3.644 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: -19.781 (S_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: 355 Temperature: 1.200000 Total energy: -118.600258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.600258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.810242 (E_RNA) where: Base-Base interactions energy: -62.359 where: short stacking energy: -29.378 Base-Backbone interact. energy: -0.006 local terms energy: -36.445219 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.879 flat angles P-C4'-P energy: -6.252 tors. eta vs tors. theta energy: -7.156 Dist. restrs. and SS energy: -19.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -110.053235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.053235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.453235 (E_RNA) where: Base-Base interactions energy: -56.895 where: short stacking energy: -20.366 Base-Backbone interact. energy: -0.143 local terms energy: -31.415368 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -8.040 flat angles P-C4'-P energy: -3.284 tors. eta vs tors. theta energy: -4.045 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -111.063034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.063034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.276521 (E_RNA) where: Base-Base interactions energy: -62.666 where: short stacking energy: -23.657 Base-Backbone interact. energy: -0.977 local terms energy: -27.634145 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -6.023 flat angles C4'-P-C4' energy: -6.377 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -1.563 Dist. restrs. and SS energy: -19.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -105.422034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.422034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.727850 (E_RNA) where: Base-Base interactions energy: -61.433 where: short stacking energy: -26.636 Base-Backbone interact. energy: -0.037 local terms energy: -24.257596 where: bonds (distance) C4'-P energy: -6.698 bonds (distance) P-C4' energy: -3.296 flat angles C4'-P-C4' energy: -6.103 flat angles P-C4'-P energy: -2.583 tors. eta vs tors. theta energy: -5.578 Dist. restrs. and SS energy: -19.694 (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: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -126.672064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.672064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.072064 (E_RNA) where: Base-Base interactions energy: -66.634 where: short stacking energy: -30.405 Base-Backbone interact. energy: -0.850 local terms energy: -37.587689 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -8.330 flat angles C4'-P-C4' energy: -7.903 flat angles P-C4'-P energy: -4.846 tors. eta vs tors. theta energy: -8.708 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -131.448094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.448094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.848094 (E_RNA) where: Base-Base interactions energy: -73.870 where: short stacking energy: -30.207 Base-Backbone interact. energy: -0.440 local terms energy: -35.537289 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -6.770 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: -7.329 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -125.027319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.027319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.427319 (E_RNA) where: Base-Base interactions energy: -67.220 where: short stacking energy: -30.171 Base-Backbone interact. energy: -0.398 local terms energy: -35.808608 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -7.492 flat angles C4'-P-C4' energy: -7.649 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -7.446 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -122.298860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.298860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.698860 (E_RNA) where: Base-Base interactions energy: -67.498 where: short stacking energy: -31.158 Base-Backbone interact. energy: -0.001 local terms energy: -33.200255 where: bonds (distance) C4'-P energy: -5.928 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -6.939 flat angles P-C4'-P energy: -3.856 tors. eta vs tors. theta energy: -8.038 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -121.061434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.061434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.461434 (E_RNA) where: Base-Base interactions energy: -75.279 where: short stacking energy: -19.339 Base-Backbone interact. energy: -0.013 local terms energy: -24.169358 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.016 flat angles C4'-P-C4' energy: -8.125 flat angles P-C4'-P energy: -0.961 tors. eta vs tors. theta energy: 0.730 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -119.428154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.428154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.828154 (E_RNA) where: Base-Base interactions energy: -62.311 where: short stacking energy: -22.162 Base-Backbone interact. energy: -0.002 local terms energy: -35.515374 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.601 flat angles C4'-P-C4' energy: -8.953 flat angles P-C4'-P energy: -4.689 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -115.430766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.430766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.655207 (E_RNA) where: Base-Base interactions energy: -63.797 where: short stacking energy: -26.754 Base-Backbone interact. energy: -0.112 local terms energy: -31.746233 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -6.674 flat angles C4'-P-C4' energy: -6.903 flat angles P-C4'-P energy: -4.770 tors. eta vs tors. theta energy: -5.661 Dist. restrs. and SS energy: -19.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -112.988546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.988546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.618689 (E_RNA) where: Base-Base interactions energy: -65.964 where: short stacking energy: -35.037 Base-Backbone interact. energy: -0.000 local terms energy: -29.654565 where: bonds (distance) C4'-P energy: -5.501 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -5.095 flat angles P-C4'-P energy: -3.198 tors. eta vs tors. theta energy: -8.525 Dist. restrs. and SS energy: -17.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -111.000699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.000699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.400699 (E_RNA) where: Base-Base interactions energy: -66.322 where: short stacking energy: -31.734 Base-Backbone interact. energy: -0.027 local terms energy: -23.052114 where: bonds (distance) C4'-P energy: -2.897 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -4.037 flat angles P-C4'-P energy: -1.336 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -108.276607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.276607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.676607 (E_RNA) where: Base-Base interactions energy: -63.053 where: short stacking energy: -23.680 Base-Backbone interact. energy: -0.592 local terms energy: -23.031348 where: bonds (distance) C4'-P energy: -4.437 bonds (distance) P-C4' energy: -5.004 flat angles C4'-P-C4' energy: -8.422 flat angles P-C4'-P energy: -1.363 tors. eta vs tors. theta energy: -3.805 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -124.635275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.635275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.035275 (E_RNA) where: Base-Base interactions energy: -69.981 where: short stacking energy: -25.645 Base-Backbone interact. energy: -0.395 local terms energy: -32.659982 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -4.415 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -5.836 Dist. restrs. and SS energy: -21.600 (S_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: 357 Temperature: 0.950000 Total energy: -125.673115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.673115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.073115 (E_RNA) where: Base-Base interactions energy: -69.061 where: short stacking energy: -34.383 Base-Backbone interact. energy: -0.000 local terms energy: -35.011855 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.521 flat angles C4'-P-C4' energy: -8.858 flat angles P-C4'-P energy: -1.210 tors. eta vs tors. theta energy: -8.912 Dist. restrs. and SS energy: -21.600 (S_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: 357 Temperature: 1.000000 Total energy: -126.441475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.441475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.841475 (E_RNA) where: Base-Base interactions energy: -66.390 where: short stacking energy: -32.683 Base-Backbone interact. energy: -0.400 local terms energy: -38.051703 where: bonds (distance) C4'-P energy: -7.679 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -6.700 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -123.624983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.624983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.024983 (E_RNA) where: Base-Base interactions energy: -68.558 where: short stacking energy: -31.376 Base-Backbone interact. energy: -0.000 local terms energy: -33.466876 where: bonds (distance) C4'-P energy: -7.423 bonds (distance) P-C4' energy: -5.906 flat angles C4'-P-C4' energy: -7.241 flat angles P-C4'-P energy: -4.434 tors. eta vs tors. theta energy: -8.463 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -121.272051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.272051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.672051 (E_RNA) where: Base-Base interactions energy: -63.221 where: short stacking energy: -26.619 Base-Backbone interact. energy: 1.164 local terms energy: -37.614920 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.551 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -6.809 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -119.973972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.973972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.179210 (E_RNA) where: Base-Base interactions energy: -63.986 where: short stacking energy: -25.601 Base-Backbone interact. energy: -0.768 local terms energy: -35.425125 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.911 flat angles C4'-P-C4' energy: -6.524 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: -19.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -115.854987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.854987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.262892 (E_RNA) where: Base-Base interactions energy: -64.258 where: short stacking energy: -32.382 Base-Backbone interact. energy: -0.000 local terms energy: -32.004849 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.520 flat angles C4'-P-C4' energy: -3.664 flat angles P-C4'-P energy: -4.434 tors. eta vs tors. theta energy: -7.435 Dist. restrs. and SS energy: -19.592 (S_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: 357 Temperature: 1.250000 Total energy: -114.417176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.417176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.817176 (E_RNA) where: Base-Base interactions energy: -68.097 where: short stacking energy: -28.268 Base-Backbone interact. energy: -0.000 local terms energy: -24.720031 where: bonds (distance) C4'-P energy: -4.223 bonds (distance) P-C4' energy: -6.793 flat angles C4'-P-C4' energy: -4.486 flat angles P-C4'-P energy: -2.083 tors. eta vs tors. theta energy: -7.134 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -116.655453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.655453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.055453 (E_RNA) where: Base-Base interactions energy: -65.872 where: short stacking energy: -27.864 Base-Backbone interact. energy: -0.156 local terms energy: -29.027505 where: bonds (distance) C4'-P energy: -7.088 bonds (distance) P-C4' energy: -6.677 flat angles C4'-P-C4' energy: -6.955 flat angles P-C4'-P energy: -4.255 tors. eta vs tors. theta energy: -4.053 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -103.320289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.320289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.553085 (E_RNA) where: Base-Base interactions energy: -60.885 where: short stacking energy: -27.337 Base-Backbone interact. energy: -0.009 local terms energy: -22.658877 where: bonds (distance) C4'-P energy: -5.104 bonds (distance) P-C4' energy: -4.765 flat angles C4'-P-C4' energy: -6.833 flat angles P-C4'-P energy: -1.501 tors. eta vs tors. theta energy: -4.456 Dist. restrs. and SS energy: -19.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -131.072092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.072092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.472092 (E_RNA) where: Base-Base interactions energy: -75.189 where: short stacking energy: -31.379 Base-Backbone interact. energy: -0.123 local terms energy: -34.160187 where: bonds (distance) C4'-P energy: -7.237 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.476 flat angles P-C4'-P energy: -4.540 tors. eta vs tors. theta energy: -6.247 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -124.299255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.299255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.699255 (E_RNA) where: Base-Base interactions energy: -70.161 where: short stacking energy: -26.323 Base-Backbone interact. energy: -0.439 local terms energy: -32.100146 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.485 flat angles P-C4'-P energy: -0.740 tors. eta vs tors. theta energy: -7.756 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -125.874925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.874925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.274925 (E_RNA) where: Base-Base interactions energy: -72.357 where: short stacking energy: -34.575 Base-Backbone interact. energy: -0.000 local terms energy: -31.917955 where: bonds (distance) C4'-P energy: -6.788 bonds (distance) P-C4' energy: -6.938 flat angles C4'-P-C4' energy: -6.978 flat angles P-C4'-P energy: -1.924 tors. eta vs tors. theta energy: -9.289 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -123.463096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.463096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.863096 (E_RNA) where: Base-Base interactions energy: -67.414 where: short stacking energy: -32.283 Base-Backbone interact. energy: -0.127 local terms energy: -34.321815 where: bonds (distance) C4'-P energy: -6.566 bonds (distance) P-C4' energy: -7.295 flat angles C4'-P-C4' energy: -7.960 flat angles P-C4'-P energy: -4.989 tors. eta vs tors. theta energy: -7.511 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -121.554607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.554607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.954607 (E_RNA) where: Base-Base interactions energy: -67.059 where: short stacking energy: -27.249 Base-Backbone interact. energy: -0.164 local terms energy: -32.731744 where: bonds (distance) C4'-P energy: -5.323 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -7.278 flat angles P-C4'-P energy: -4.953 tors. eta vs tors. theta energy: -6.928 Dist. restrs. and SS energy: -21.600 (S_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: 358 Temperature: 1.150000 Total energy: -122.540866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.540866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.940866 (E_RNA) where: Base-Base interactions energy: -66.669 where: short stacking energy: -23.780 Base-Backbone interact. energy: -0.920 local terms energy: -33.351658 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -7.565 flat angles P-C4'-P energy: -3.880 tors. eta vs tors. theta energy: -5.184 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -115.231099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.231099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.658082 (E_RNA) where: Base-Base interactions energy: -66.593 where: short stacking energy: -22.662 Base-Backbone interact. energy: -0.010 local terms energy: -29.054967 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -6.588 flat angles P-C4'-P energy: -4.560 tors. eta vs tors. theta energy: -2.175 Dist. restrs. and SS energy: -19.573 (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: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -115.852156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.852156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.252156 (E_RNA) where: Base-Base interactions energy: -66.500 where: short stacking energy: -31.327 Base-Backbone interact. energy: 0.130 local terms energy: -27.881640 where: bonds (distance) C4'-P energy: -6.333 bonds (distance) P-C4' energy: -4.657 flat angles C4'-P-C4' energy: -8.551 flat angles P-C4'-P energy: -3.323 tors. eta vs tors. theta energy: -5.018 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -113.157713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.157713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.557713 (E_RNA) where: Base-Base interactions energy: -62.724 where: short stacking energy: -21.765 Base-Backbone interact. energy: -0.001 local terms energy: -28.832912 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -7.757 flat angles C4'-P-C4' energy: -3.230 flat angles P-C4'-P energy: -4.521 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -119.788703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.788703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.203881 (E_RNA) where: Base-Base interactions energy: -63.525 where: short stacking energy: -34.108 Base-Backbone interact. energy: -0.000 local terms energy: -36.678736 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -8.666 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: -19.585 (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: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -128.695358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.695358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.095358 (E_RNA) where: Base-Base interactions energy: -71.826 where: short stacking energy: -33.339 Base-Backbone interact. energy: -1.054 local terms energy: -34.215228 where: bonds (distance) C4'-P energy: -7.195 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -8.928 flat angles P-C4'-P energy: -2.828 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -127.242133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.242133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.642133 (E_RNA) where: Base-Base interactions energy: -67.399 where: short stacking energy: -34.048 Base-Backbone interact. energy: -0.000 local terms energy: -38.243340 where: bonds (distance) C4'-P energy: -7.162 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.206 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -8.611 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -122.978122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.978122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.239973 (E_RNA) where: Base-Base interactions energy: -65.077 where: short stacking energy: -32.459 Base-Backbone interact. energy: -0.000 local terms energy: -38.162907 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -8.502 flat angles P-C4'-P energy: -5.017 tors. eta vs tors. theta energy: -6.432 Dist. restrs. and SS energy: -19.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -124.429735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.429735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.829735 (E_RNA) where: Base-Base interactions energy: -70.763 where: short stacking energy: -30.363 Base-Backbone interact. energy: -0.000 local terms energy: -32.066198 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -6.963 flat angles C4'-P-C4' energy: -7.442 flat angles P-C4'-P energy: -4.415 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -121.609589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.609589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.009589 (E_RNA) where: Base-Base interactions energy: -67.061 where: short stacking energy: -27.701 Base-Backbone interact. energy: -0.000 local terms energy: -32.947863 where: bonds (distance) C4'-P energy: -6.015 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -7.840 flat angles P-C4'-P energy: -3.520 tors. eta vs tors. theta energy: -8.469 Dist. restrs. and SS energy: -21.600 (S_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: 359 Temperature: 1.150000 Total energy: -114.811887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.811887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.435919 (E_RNA) where: Base-Base interactions energy: -63.555 where: short stacking energy: -34.036 Base-Backbone interact. energy: -0.000 local terms energy: -33.880336 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -7.156 flat angles P-C4'-P energy: -4.545 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: -17.376 (S_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: 359 Temperature: 1.200000 Total energy: -119.655355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.655355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.871444 (E_RNA) where: Base-Base interactions energy: -66.133 where: short stacking energy: -26.226 Base-Backbone interact. energy: -0.005 local terms energy: -33.733376 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -8.372 flat angles C4'-P-C4' energy: -8.624 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: -3.784 Dist. restrs. and SS energy: -19.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -115.214248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.214248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.488879 (E_RNA) where: Base-Base interactions energy: -68.173 where: short stacking energy: -30.903 Base-Backbone interact. energy: -0.000 local terms energy: -27.315545 where: bonds (distance) C4'-P energy: -6.329 bonds (distance) P-C4' energy: -6.389 flat angles C4'-P-C4' energy: -7.459 flat angles P-C4'-P energy: 1.247 tors. eta vs tors. theta energy: -8.387 Dist. restrs. and SS energy: -19.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -116.870340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.870340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.228756 (E_RNA) where: Base-Base interactions energy: -64.929 where: short stacking energy: -34.257 Base-Backbone interact. energy: -0.000 local terms energy: -32.299155 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -5.395 flat angles C4'-P-C4' energy: -8.084 flat angles P-C4'-P energy: -2.843 tors. eta vs tors. theta energy: -7.644 Dist. restrs. and SS energy: -19.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -117.636290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.636290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.036290 (E_RNA) where: Base-Base interactions energy: -72.825 where: short stacking energy: -23.798 Base-Backbone interact. energy: -0.036 local terms energy: -23.175288 where: bonds (distance) C4'-P energy: -6.068 bonds (distance) P-C4' energy: -4.619 flat angles C4'-P-C4' energy: -4.658 flat angles P-C4'-P energy: -3.655 tors. eta vs tors. theta energy: -4.177 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -129.293933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.293933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.693933 (E_RNA) where: Base-Base interactions energy: -72.490 where: short stacking energy: -31.693 Base-Backbone interact. energy: -0.001 local terms energy: -35.202210 where: bonds (distance) C4'-P energy: -5.940 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -7.974 flat angles P-C4'-P energy: -3.858 tors. eta vs tors. theta energy: -8.582 Dist. restrs. and SS energy: -21.600 (S_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: 360 Temperature: 0.950000 Total energy: -125.076477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.076477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.476477 (E_RNA) where: Base-Base interactions energy: -70.343 where: short stacking energy: -26.912 Base-Backbone interact. energy: -0.636 local terms energy: -32.497018 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -6.439 flat angles C4'-P-C4' energy: -6.698 flat angles P-C4'-P energy: -4.741 tors. eta vs tors. theta energy: -7.759 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -121.507480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.507480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.798263 (E_RNA) where: Base-Base interactions energy: -72.702 where: short stacking energy: -23.191 Base-Backbone interact. energy: -0.290 local terms energy: -28.805729 where: bonds (distance) C4'-P energy: -7.203 bonds (distance) P-C4' energy: -6.538 flat angles C4'-P-C4' energy: -6.501 flat angles P-C4'-P energy: -4.329 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: -19.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -120.556511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.556511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.126921 (E_RNA) where: Base-Base interactions energy: -65.280 where: short stacking energy: -34.736 Base-Backbone interact. energy: -0.000 local terms energy: -37.846347 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -6.888 flat angles P-C4'-P energy: -5.506 tors. eta vs tors. theta energy: -8.881 Dist. restrs. and SS energy: -17.430 (S_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: 360 Temperature: 1.100000 Total energy: -123.847543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.847543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.072585 (E_RNA) where: Base-Base interactions energy: -71.306 where: short stacking energy: -27.230 Base-Backbone interact. energy: -0.001 local terms energy: -32.765192 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -4.666 flat angles C4'-P-C4' energy: -7.550 flat angles P-C4'-P energy: -4.365 tors. eta vs tors. theta energy: -8.020 Dist. restrs. and SS energy: -19.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -125.274436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.274436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.674436 (E_RNA) where: Base-Base interactions energy: -73.007 where: short stacking energy: -29.667 Base-Backbone interact. energy: -0.240 local terms energy: -30.427397 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -5.989 flat angles C4'-P-C4' energy: -7.857 flat angles P-C4'-P energy: -3.221 tors. eta vs tors. theta energy: -5.409 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -124.083774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.083774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.483774 (E_RNA) where: Base-Base interactions energy: -71.675 where: short stacking energy: -32.158 Base-Backbone interact. energy: -0.000 local terms energy: -30.808735 where: bonds (distance) C4'-P energy: -6.032 bonds (distance) P-C4' energy: -7.554 flat angles C4'-P-C4' energy: -8.224 flat angles P-C4'-P energy: -3.182 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: -21.600 (S_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: 360 Temperature: 1.250000 Total energy: -119.211983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.211983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.656079 (E_RNA) where: Base-Base interactions energy: -63.829 where: short stacking energy: -32.412 Base-Backbone interact. energy: -0.177 local terms energy: -35.650248 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -8.036 flat angles P-C4'-P energy: -3.189 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: -19.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -114.400878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.400878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.800878 (E_RNA) where: Base-Base interactions energy: -63.340 where: short stacking energy: -26.705 Base-Backbone interact. energy: -0.178 local terms energy: -29.282808 where: bonds (distance) C4'-P energy: -3.440 bonds (distance) P-C4' energy: -3.515 flat angles C4'-P-C4' energy: -8.497 flat angles P-C4'-P energy: -5.510 tors. eta vs tors. theta energy: -8.321 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -113.697881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.697881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.097881 (E_RNA) where: Base-Base interactions energy: -63.690 where: short stacking energy: -27.114 Base-Backbone interact. energy: -0.000 local terms energy: -28.407093 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -4.977 flat angles P-C4'-P energy: -4.906 tors. eta vs tors. theta energy: -5.109 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -131.476426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.476426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.876426 (E_RNA) where: Base-Base interactions energy: -76.787 where: short stacking energy: -32.462 Base-Backbone interact. energy: -0.358 local terms energy: -32.731060 where: bonds (distance) C4'-P energy: -5.866 bonds (distance) P-C4' energy: -7.671 flat angles C4'-P-C4' energy: -7.957 flat angles P-C4'-P energy: -4.391 tors. eta vs tors. theta energy: -6.847 Dist. restrs. and SS energy: -21.600 (S_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: 361 Temperature: 0.950000 Total energy: -123.664753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.664753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.090730 (E_RNA) where: Base-Base interactions energy: -69.303 where: short stacking energy: -34.642 Base-Backbone interact. energy: -0.001 local terms energy: -34.787284 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -5.555 flat angles P-C4'-P energy: -5.226 tors. eta vs tors. theta energy: -9.148 Dist. restrs. and SS energy: -19.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -124.538588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.538588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.938588 (E_RNA) where: Base-Base interactions energy: -63.255 where: short stacking energy: -30.451 Base-Backbone interact. energy: -0.172 local terms energy: -39.512257 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -8.601 flat angles P-C4'-P energy: -4.954 tors. eta vs tors. theta energy: -9.218 Dist. restrs. and SS energy: -21.600 (S_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: 361 Temperature: 1.050000 Total energy: -123.824160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.824160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.224160 (E_RNA) where: Base-Base interactions energy: -68.227 where: short stacking energy: -27.294 Base-Backbone interact. energy: -0.000 local terms energy: -33.996483 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.597 flat angles P-C4'-P energy: -4.512 tors. eta vs tors. theta energy: -7.621 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -122.765308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.765308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.165308 (E_RNA) where: Base-Base interactions energy: -69.539 where: short stacking energy: -30.202 Base-Backbone interact. energy: -0.267 local terms energy: -31.359142 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -5.980 flat angles C4'-P-C4' energy: -6.530 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -7.248 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -120.030364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.030364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.202550 (E_RNA) where: Base-Base interactions energy: -68.549 where: short stacking energy: -35.047 Base-Backbone interact. energy: -0.000 local terms energy: -33.653363 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -7.034 flat angles C4'-P-C4' energy: -8.405 flat angles P-C4'-P energy: -1.775 tors. eta vs tors. theta energy: -9.075 Dist. restrs. and SS energy: -17.828 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -119.632623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.632623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.032623 (E_RNA) where: Base-Base interactions energy: -65.148 where: short stacking energy: -29.700 Base-Backbone interact. energy: -0.000 local terms energy: -32.884151 where: bonds (distance) C4'-P energy: -5.274 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -8.761 flat angles P-C4'-P energy: -4.336 tors. eta vs tors. theta energy: -6.772 Dist. restrs. and SS energy: -21.600 (S_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: 1.250000 Total energy: -114.054894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.054894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.454894 (E_RNA) where: Base-Base interactions energy: -62.437 where: short stacking energy: -24.687 Base-Backbone interact. energy: -0.434 local terms energy: -29.584612 where: bonds (distance) C4'-P energy: -7.030 bonds (distance) P-C4' energy: -6.505 flat angles C4'-P-C4' energy: -5.686 flat angles P-C4'-P energy: -3.974 tors. eta vs tors. theta energy: -6.390 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -116.308787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.308787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.708787 (E_RNA) where: Base-Base interactions energy: -69.543 where: short stacking energy: -29.043 Base-Backbone interact. energy: -0.003 local terms energy: -25.163676 where: bonds (distance) C4'-P energy: -3.671 bonds (distance) P-C4' energy: -7.689 flat angles C4'-P-C4' energy: -8.452 flat angles P-C4'-P energy: -0.542 tors. eta vs tors. theta energy: -4.810 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -113.760076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.760076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.085350 (E_RNA) where: Base-Base interactions energy: -65.483 where: short stacking energy: -19.495 Base-Backbone interact. energy: -0.014 local terms energy: -28.588315 where: bonds (distance) C4'-P energy: -5.903 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -8.869 flat angles P-C4'-P energy: -3.408 tors. eta vs tors. theta energy: -1.281 Dist. restrs. and SS energy: -19.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -129.670327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.670327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.070327 (E_RNA) where: Base-Base interactions energy: -71.602 where: short stacking energy: -29.677 Base-Backbone interact. energy: -0.000 local terms energy: -36.468376 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -8.067 flat angles P-C4'-P energy: -4.373 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -127.463406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.463406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.863406 (E_RNA) where: Base-Base interactions energy: -71.306 where: short stacking energy: -28.938 Base-Backbone interact. energy: -0.153 local terms energy: -34.404638 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -6.349 flat angles P-C4'-P energy: -4.574 tors. eta vs tors. theta energy: -7.542 Dist. restrs. and SS energy: -21.600 (S_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: 362 Temperature: 1.000000 Total energy: -125.668041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.668041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.871218 (E_RNA) where: Base-Base interactions energy: -71.327 where: short stacking energy: -25.702 Base-Backbone interact. energy: -0.552 local terms energy: -33.991457 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -7.506 flat angles C4'-P-C4' energy: -5.903 flat angles P-C4'-P energy: -5.804 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: -19.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -125.595673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.595673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.995673 (E_RNA) where: Base-Base interactions energy: -69.313 where: short stacking energy: -27.326 Base-Backbone interact. energy: -0.140 local terms energy: -34.542855 where: bonds (distance) C4'-P energy: -5.555 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -6.335 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -8.584 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -119.735373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.735373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.135373 (E_RNA) where: Base-Base interactions energy: -66.414 where: short stacking energy: -29.844 Base-Backbone interact. energy: -0.002 local terms energy: -31.719624 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -4.183 flat angles P-C4'-P energy: -3.877 tors. eta vs tors. theta energy: -8.013 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -121.436329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.436329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.836329 (E_RNA) where: Base-Base interactions energy: -67.116 where: short stacking energy: -28.762 Base-Backbone interact. energy: -0.002 local terms energy: -32.718335 where: bonds (distance) C4'-P energy: -4.052 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -7.917 flat angles P-C4'-P energy: -4.563 tors. eta vs tors. theta energy: -6.895 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -118.232011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.232011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.632011 (E_RNA) where: Base-Base interactions energy: -64.793 where: short stacking energy: -24.017 Base-Backbone interact. energy: -0.000 local terms energy: -31.838651 where: bonds (distance) C4'-P energy: -7.121 bonds (distance) P-C4' energy: -7.530 flat angles C4'-P-C4' energy: -8.908 flat angles P-C4'-P energy: -1.723 tors. eta vs tors. theta energy: -6.557 Dist. restrs. and SS energy: -21.600 (S_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: 362 Temperature: 1.250000 Total energy: -114.924166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.924166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.175593 (E_RNA) where: Base-Base interactions energy: -65.680 where: short stacking energy: -28.882 Base-Backbone interact. energy: -0.343 local terms energy: -29.152592 where: bonds (distance) C4'-P energy: -5.920 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -5.814 flat angles P-C4'-P energy: -2.772 tors. eta vs tors. theta energy: -5.580 Dist. restrs. and SS energy: -19.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -112.352389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.352389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.592633 (E_RNA) where: Base-Base interactions energy: -63.828 where: short stacking energy: -29.987 Base-Backbone interact. energy: -0.253 local terms energy: -28.511776 where: bonds (distance) C4'-P energy: -6.417 bonds (distance) P-C4' energy: -6.704 flat angles C4'-P-C4' energy: -7.675 flat angles P-C4'-P energy: -4.606 tors. eta vs tors. theta energy: -3.110 Dist. restrs. and SS energy: -19.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -111.395966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.395966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.795966 (E_RNA) where: Base-Base interactions energy: -68.111 where: short stacking energy: -25.688 Base-Backbone interact. energy: -0.002 local terms energy: -21.682466 where: bonds (distance) C4'-P energy: -4.703 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -4.881 flat angles P-C4'-P energy: -2.678 tors. eta vs tors. theta energy: -1.858 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -128.768321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.768321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.168321 (E_RNA) where: Base-Base interactions energy: -72.683 where: short stacking energy: -31.060 Base-Backbone interact. energy: 0.987 local terms energy: -35.472390 where: bonds (distance) C4'-P energy: -8.851 bonds (distance) P-C4' energy: -6.864 flat angles C4'-P-C4' energy: -7.026 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -128.993696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.993696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.393696 (E_RNA) where: Base-Base interactions energy: -72.437 where: short stacking energy: -28.133 Base-Backbone interact. energy: -0.005 local terms energy: -34.951144 where: bonds (distance) C4'-P energy: -6.496 bonds (distance) P-C4' energy: -7.725 flat angles C4'-P-C4' energy: -8.970 flat angles P-C4'-P energy: -4.889 tors. eta vs tors. theta energy: -6.872 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -124.564918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.564918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.964918 (E_RNA) where: Base-Base interactions energy: -67.458 where: short stacking energy: -33.622 Base-Backbone interact. energy: -0.005 local terms energy: -35.501855 where: bonds (distance) C4'-P energy: -6.123 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.782 flat angles P-C4'-P energy: -3.167 tors. eta vs tors. theta energy: -8.790 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -124.482122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.482122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.882122 (E_RNA) where: Base-Base interactions energy: -65.167 where: short stacking energy: -29.466 Base-Backbone interact. energy: -0.867 local terms energy: -36.848667 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -8.218 flat angles C4'-P-C4' energy: -8.041 flat angles P-C4'-P energy: -5.223 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -116.896932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.896932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.296932 (E_RNA) where: Base-Base interactions energy: -67.401 where: short stacking energy: -28.428 Base-Backbone interact. energy: -0.614 local terms energy: -27.282208 where: bonds (distance) C4'-P energy: -5.556 bonds (distance) P-C4' energy: -7.420 flat angles C4'-P-C4' energy: -6.631 flat angles P-C4'-P energy: -2.731 tors. eta vs tors. theta energy: -4.945 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -125.267252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.267252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.667252 (E_RNA) where: Base-Base interactions energy: -71.607 where: short stacking energy: -29.608 Base-Backbone interact. energy: -0.001 local terms energy: -32.059706 where: bonds (distance) C4'-P energy: -6.731 bonds (distance) P-C4' energy: -4.625 flat angles C4'-P-C4' energy: -8.968 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -110.233237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.233237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.611947 (E_RNA) where: Base-Base interactions energy: -63.793 where: short stacking energy: -29.143 Base-Backbone interact. energy: -0.294 local terms energy: -26.525229 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -6.568 flat angles C4'-P-C4' energy: -4.884 flat angles P-C4'-P energy: -4.123 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: -19.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -119.651160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.651160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.568302 (E_RNA) where: Base-Base interactions energy: -68.388 where: short stacking energy: -33.007 Base-Backbone interact. energy: -0.002 local terms energy: -35.178054 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -7.690 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -5.247 Dist. restrs. and SS energy: -16.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -113.368168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.368168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.428633 (E_RNA) where: Base-Base interactions energy: -63.288 where: short stacking energy: -21.028 Base-Backbone interact. energy: -0.279 local terms energy: -31.861543 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -8.312 flat angles P-C4'-P energy: -4.294 tors. eta vs tors. theta energy: -3.686 Dist. restrs. and SS energy: -17.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -114.138583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.138583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.538583 (E_RNA) where: Base-Base interactions energy: -71.890 where: short stacking energy: -28.618 Base-Backbone interact. energy: -0.001 local terms energy: -20.648255 where: bonds (distance) C4'-P energy: -5.415 bonds (distance) P-C4' energy: -1.446 flat angles C4'-P-C4' energy: -7.599 flat angles P-C4'-P energy: -0.499 tors. eta vs tors. theta energy: -5.689 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -129.244727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.244727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.644727 (E_RNA) where: Base-Base interactions energy: -74.388 where: short stacking energy: -31.755 Base-Backbone interact. energy: -0.906 local terms energy: -32.350267 where: bonds (distance) C4'-P energy: -6.876 bonds (distance) P-C4' energy: -6.730 flat angles C4'-P-C4' energy: -7.131 flat angles P-C4'-P energy: -4.461 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -132.622450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.622450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.022450 (E_RNA) where: Base-Base interactions energy: -73.713 where: short stacking energy: -34.634 Base-Backbone interact. energy: -1.018 local terms energy: -36.290895 where: bonds (distance) C4'-P energy: -7.552 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -7.550 flat angles P-C4'-P energy: -5.540 tors. eta vs tors. theta energy: -8.316 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -127.684422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.684422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.084422 (E_RNA) where: Base-Base interactions energy: -75.277 where: short stacking energy: -32.977 Base-Backbone interact. energy: -0.637 local terms energy: -30.170408 where: bonds (distance) C4'-P energy: -4.346 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -5.472 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -7.137 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -122.433385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.433385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.833385 (E_RNA) where: Base-Base interactions energy: -65.474 where: short stacking energy: -27.894 Base-Backbone interact. energy: -0.000 local terms energy: -35.359182 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.962 flat angles P-C4'-P energy: -4.680 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -123.850834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.850834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.077757 (E_RNA) where: Base-Base interactions energy: -67.628 where: short stacking energy: -32.696 Base-Backbone interact. energy: 0.085 local terms energy: -36.535064 where: bonds (distance) C4'-P energy: -5.188 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -8.485 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: -19.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -120.967018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.967018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.367018 (E_RNA) where: Base-Base interactions energy: -67.494 where: short stacking energy: -25.079 Base-Backbone interact. energy: 0.523 local terms energy: -32.396242 where: bonds (distance) C4'-P energy: -5.414 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -5.652 flat angles P-C4'-P energy: -4.962 tors. eta vs tors. theta energy: -7.073 Dist. restrs. and SS energy: -21.600 (S_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: 364 Temperature: 1.200000 Total energy: -115.931237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.931237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.331237 (E_RNA) where: Base-Base interactions energy: -68.044 where: short stacking energy: -22.486 Base-Backbone interact. energy: -1.056 local terms energy: -25.230912 where: bonds (distance) C4'-P energy: -4.996 bonds (distance) P-C4' energy: -6.352 flat angles C4'-P-C4' energy: -5.688 flat angles P-C4'-P energy: -2.513 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -114.707324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.707324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.066611 (E_RNA) where: Base-Base interactions energy: -68.147 where: short stacking energy: -18.765 Base-Backbone interact. energy: -0.004 local terms energy: -26.915732 where: bonds (distance) C4'-P energy: -6.504 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -2.974 flat angles P-C4'-P energy: -4.633 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: -19.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -112.832561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.832561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.232561 (E_RNA) where: Base-Base interactions energy: -65.009 where: short stacking energy: -23.402 Base-Backbone interact. energy: -0.003 local terms energy: -26.220297 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -5.259 flat angles C4'-P-C4' energy: -4.857 flat angles P-C4'-P energy: -3.559 tors. eta vs tors. theta energy: -4.825 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -112.872126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.872126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.272126 (E_RNA) where: Base-Base interactions energy: -62.503 where: short stacking energy: -25.314 Base-Backbone interact. energy: -0.002 local terms energy: -28.766678 where: bonds (distance) C4'-P energy: -7.361 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -5.723 flat angles P-C4'-P energy: -0.984 tors. eta vs tors. theta energy: -6.919 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -126.709309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.709309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.109309 (E_RNA) where: Base-Base interactions energy: -68.656 where: short stacking energy: -32.423 Base-Backbone interact. energy: -0.000 local terms energy: -36.453169 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -5.421 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -7.503 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -124.100170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.100170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.500170 (E_RNA) where: Base-Base interactions energy: -69.000 where: short stacking energy: -30.640 Base-Backbone interact. energy: -0.865 local terms energy: -32.635116 where: bonds (distance) C4'-P energy: -6.967 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -7.334 flat angles P-C4'-P energy: -3.079 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -126.486837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.486837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.886837 (E_RNA) where: Base-Base interactions energy: -70.006 where: short stacking energy: -30.513 Base-Backbone interact. energy: 0.891 local terms energy: -35.772186 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -6.738 flat angles C4'-P-C4' energy: -9.073 flat angles P-C4'-P energy: -5.026 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -123.300691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.300691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.700691 (E_RNA) where: Base-Base interactions energy: -65.860 where: short stacking energy: -30.854 Base-Backbone interact. energy: -0.000 local terms energy: -35.841054 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -7.455 flat angles P-C4'-P energy: -3.527 tors. eta vs tors. theta energy: -7.475 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -119.386589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.386589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.786589 (E_RNA) where: Base-Base interactions energy: -67.087 where: short stacking energy: -29.020 Base-Backbone interact. energy: -0.001 local terms energy: -30.698466 where: bonds (distance) C4'-P energy: -5.469 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -6.385 flat angles P-C4'-P energy: -5.584 tors. eta vs tors. theta energy: -6.164 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -119.841113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.841113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.241113 (E_RNA) where: Base-Base interactions energy: -62.680 where: short stacking energy: -27.004 Base-Backbone interact. energy: -0.005 local terms energy: -35.556213 where: bonds (distance) C4'-P energy: -5.845 bonds (distance) P-C4' energy: -5.236 flat angles C4'-P-C4' energy: -9.074 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -8.595 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -117.500695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.500695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.957610 (E_RNA) where: Base-Base interactions energy: -58.909 where: short stacking energy: -29.855 Base-Backbone interact. energy: -1.052 local terms energy: -37.996453 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -7.740 flat angles P-C4'-P energy: -4.217 tors. eta vs tors. theta energy: -8.355 Dist. restrs. and SS energy: -19.543 (S_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: 365 Temperature: 1.250000 Total energy: -115.522875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.522875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.922875 (E_RNA) where: Base-Base interactions energy: -63.986 where: short stacking energy: -28.599 Base-Backbone interact. energy: -0.235 local terms energy: -29.701410 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -5.364 flat angles C4'-P-C4' energy: -6.050 flat angles P-C4'-P energy: -4.820 tors. eta vs tors. theta energy: -5.710 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -114.426953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.426953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.826953 (E_RNA) where: Base-Base interactions energy: -69.503 where: short stacking energy: -24.837 Base-Backbone interact. energy: -0.301 local terms energy: -23.022362 where: bonds (distance) C4'-P energy: -4.855 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -7.456 flat angles P-C4'-P energy: -0.815 tors. eta vs tors. theta energy: -2.305 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -110.136556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.136556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.536556 (E_RNA) where: Base-Base interactions energy: -62.572 where: short stacking energy: -24.661 Base-Backbone interact. energy: -0.106 local terms energy: -25.858651 where: bonds (distance) C4'-P energy: -6.441 bonds (distance) P-C4' energy: -4.494 flat angles C4'-P-C4' energy: -7.568 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: -1.989 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -128.866348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.866348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.266348 (E_RNA) where: Base-Base interactions energy: -71.653 where: short stacking energy: -25.649 Base-Backbone interact. energy: -0.381 local terms energy: -35.232883 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -5.497 flat angles C4'-P-C4' energy: -7.756 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: -21.600 (S_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: 0.950000 Total energy: -123.652155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.652155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.052155 (E_RNA) where: Base-Base interactions energy: -69.794 where: short stacking energy: -34.880 Base-Backbone interact. energy: -0.394 local terms energy: -31.864088 where: bonds (distance) C4'-P energy: -4.488 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.855 flat angles P-C4'-P energy: -3.835 tors. eta vs tors. theta energy: -7.603 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -124.619118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.619118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.019118 (E_RNA) where: Base-Base interactions energy: -70.452 where: short stacking energy: -31.647 Base-Backbone interact. energy: -0.041 local terms energy: -32.526141 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -8.240 flat angles C4'-P-C4' energy: -5.730 flat angles P-C4'-P energy: -3.276 tors. eta vs tors. theta energy: -7.869 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -122.904370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.904370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.304370 (E_RNA) where: Base-Base interactions energy: -67.653 where: short stacking energy: -30.776 Base-Backbone interact. energy: -0.709 local terms energy: -32.941653 where: bonds (distance) C4'-P energy: -6.495 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -7.880 flat angles P-C4'-P energy: -2.988 tors. eta vs tors. theta energy: -6.703 Dist. restrs. and SS energy: -21.600 (S_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: 366 Temperature: 1.100000 Total energy: -121.510478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.510478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.651752 (E_RNA) where: Base-Base interactions energy: -65.565 where: short stacking energy: -33.327 Base-Backbone interact. energy: 0.032 local terms energy: -38.118253 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.840 flat angles C4'-P-C4' energy: -8.352 flat angles P-C4'-P energy: -4.229 tors. eta vs tors. theta energy: -9.070 Dist. restrs. and SS energy: -17.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -119.776339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.776339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.569541 (E_RNA) where: Base-Base interactions energy: -64.409 where: short stacking energy: -32.844 Base-Backbone interact. energy: -0.541 local terms energy: -37.619003 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -8.788 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -6.798 Dist. restrs. and SS energy: -17.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -119.672053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.672053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.072053 (E_RNA) where: Base-Base interactions energy: -69.474 where: short stacking energy: -33.098 Base-Backbone interact. energy: -0.726 local terms energy: -27.871610 where: bonds (distance) C4'-P energy: -4.790 bonds (distance) P-C4' energy: -8.104 flat angles C4'-P-C4' energy: -7.309 flat angles P-C4'-P energy: -2.782 tors. eta vs tors. theta energy: -4.887 Dist. restrs. and SS energy: -21.600 (S_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: 366 Temperature: 1.250000 Total energy: -111.796452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.796452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.196452 (E_RNA) where: Base-Base interactions energy: -61.427 where: short stacking energy: -19.373 Base-Backbone interact. energy: -0.129 local terms energy: -28.639979 where: bonds (distance) C4'-P energy: -6.156 bonds (distance) P-C4' energy: -6.373 flat angles C4'-P-C4' energy: -8.898 flat angles P-C4'-P energy: -2.665 tors. eta vs tors. theta energy: -4.549 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -111.254258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.254258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.654258 (E_RNA) where: Base-Base interactions energy: -67.860 where: short stacking energy: -27.713 Base-Backbone interact. energy: 0.202 local terms energy: -21.995790 where: bonds (distance) C4'-P energy: -7.241 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -1.930 flat angles P-C4'-P energy: 1.460 tors. eta vs tors. theta energy: -5.412 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -113.325448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.325448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.604534 (E_RNA) where: Base-Base interactions energy: -63.782 where: short stacking energy: -25.357 Base-Backbone interact. energy: -0.002 local terms energy: -29.820480 where: bonds (distance) C4'-P energy: -5.679 bonds (distance) P-C4' energy: -5.078 flat angles C4'-P-C4' energy: -6.049 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -7.487 Dist. restrs. and SS energy: -19.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -127.353659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.353659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.753659 (E_RNA) where: Base-Base interactions energy: -70.337 where: short stacking energy: -33.976 Base-Backbone interact. energy: -0.000 local terms energy: -35.416493 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.514 flat angles C4'-P-C4' energy: -9.321 flat angles P-C4'-P energy: -2.718 tors. eta vs tors. theta energy: -7.237 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -126.959525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.959525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.359525 (E_RNA) where: Base-Base interactions energy: -69.402 where: short stacking energy: -27.932 Base-Backbone interact. energy: -0.000 local terms energy: -35.957129 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -7.643 flat angles C4'-P-C4' energy: -8.966 flat angles P-C4'-P energy: -2.966 tors. eta vs tors. theta energy: -7.461 Dist. restrs. and SS energy: -21.600 (S_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: 367 Temperature: 1.000000 Total energy: -122.646857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.646857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.866590 (E_RNA) where: Base-Base interactions energy: -66.712 where: short stacking energy: -29.036 Base-Backbone interact. energy: -0.018 local terms energy: -36.136413 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -8.264 flat angles P-C4'-P energy: -3.388 tors. eta vs tors. theta energy: -7.219 Dist. restrs. and SS energy: -19.780 (S_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: 367 Temperature: 1.050000 Total energy: -127.380548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.380548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.780548 (E_RNA) where: Base-Base interactions energy: -73.153 where: short stacking energy: -27.843 Base-Backbone interact. energy: -0.009 local terms energy: -32.618978 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -8.051 flat angles P-C4'-P energy: -2.982 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -122.949571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.949571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.349571 (E_RNA) where: Base-Base interactions energy: -69.872 where: short stacking energy: -30.129 Base-Backbone interact. energy: -0.154 local terms energy: -31.323837 where: bonds (distance) C4'-P energy: -4.196 bonds (distance) P-C4' energy: -6.681 flat angles C4'-P-C4' energy: -8.145 flat angles P-C4'-P energy: -5.771 tors. eta vs tors. theta energy: -6.530 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -125.082891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.082891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.482891 (E_RNA) where: Base-Base interactions energy: -69.066 where: short stacking energy: -31.162 Base-Backbone interact. energy: 0.237 local terms energy: -34.653920 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -8.216 flat angles P-C4'-P energy: -4.710 tors. eta vs tors. theta energy: -6.707 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -119.493368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.493368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.710492 (E_RNA) where: Base-Base interactions energy: -72.392 where: short stacking energy: -29.964 Base-Backbone interact. energy: -0.001 local terms energy: -27.316689 where: bonds (distance) C4'-P energy: -2.205 bonds (distance) P-C4' energy: -6.815 flat angles C4'-P-C4' energy: -7.738 flat angles P-C4'-P energy: -4.555 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: -19.783 (S_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: 367 Temperature: 1.250000 Total energy: -112.104200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.104200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.204285 (E_RNA) where: Base-Base interactions energy: -62.399 where: short stacking energy: -26.246 Base-Backbone interact. energy: -0.008 local terms energy: -31.797930 where: bonds (distance) C4'-P energy: -5.262 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.505 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -4.507 Dist. restrs. and SS energy: -17.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -114.316207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.316207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.716207 (E_RNA) where: Base-Base interactions energy: -63.856 where: short stacking energy: -23.349 Base-Backbone interact. energy: -0.041 local terms energy: -28.819746 where: bonds (distance) C4'-P energy: -5.617 bonds (distance) P-C4' energy: -5.464 flat angles C4'-P-C4' energy: -8.019 flat angles P-C4'-P energy: -4.673 tors. eta vs tors. theta energy: -5.047 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -108.195173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.195173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.562509 (E_RNA) where: Base-Base interactions energy: -63.765 where: short stacking energy: -27.052 Base-Backbone interact. energy: -0.005 local terms energy: -24.793114 where: bonds (distance) C4'-P energy: -6.342 bonds (distance) P-C4' energy: -6.383 flat angles C4'-P-C4' energy: -4.993 flat angles P-C4'-P energy: -1.092 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: -19.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -128.258230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.258230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.482370 (E_RNA) where: Base-Base interactions energy: -70.676 where: short stacking energy: -31.334 Base-Backbone interact. energy: -0.242 local terms energy: -37.564776 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -7.892 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: -6.905 Dist. restrs. and SS energy: -19.776 (S_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: 368 Temperature: 0.950000 Total energy: -125.378720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.378720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.778720 (E_RNA) where: Base-Base interactions energy: -72.255 where: short stacking energy: -34.449 Base-Backbone interact. energy: -0.000 local terms energy: -31.523518 where: bonds (distance) C4'-P energy: -5.759 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.424 flat angles P-C4'-P energy: -2.654 tors. eta vs tors. theta energy: -6.022 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -125.425599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.425599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.825599 (E_RNA) where: Base-Base interactions energy: -68.415 where: short stacking energy: -32.767 Base-Backbone interact. energy: -0.001 local terms energy: -35.410066 where: bonds (distance) C4'-P energy: -6.905 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -9.214 flat angles P-C4'-P energy: -3.991 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: -21.600 (S_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: 368 Temperature: 1.050000 Total energy: -124.300013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.300013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.700013 (E_RNA) where: Base-Base interactions energy: -72.470 where: short stacking energy: -28.541 Base-Backbone interact. energy: -0.001 local terms energy: -30.229280 where: bonds (distance) C4'-P energy: -5.696 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -6.873 flat angles P-C4'-P energy: -2.787 tors. eta vs tors. theta energy: -6.850 Dist. restrs. and SS energy: -21.600 (S_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: 368 Temperature: 1.100000 Total energy: -119.107365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.107365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.330740 (E_RNA) where: Base-Base interactions energy: -67.011 where: short stacking energy: -24.253 Base-Backbone interact. energy: -0.449 local terms energy: -31.871360 where: bonds (distance) C4'-P energy: -7.283 bonds (distance) P-C4' energy: -5.015 flat angles C4'-P-C4' energy: -5.703 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: -19.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -120.140357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.140357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.540357 (E_RNA) where: Base-Base interactions energy: -65.157 where: short stacking energy: -30.149 Base-Backbone interact. energy: -0.634 local terms energy: -32.749917 where: bonds (distance) C4'-P energy: -6.893 bonds (distance) P-C4' energy: -4.948 flat angles C4'-P-C4' energy: -8.044 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: -6.800 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -121.734782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.734782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.134782 (E_RNA) where: Base-Base interactions energy: -68.730 where: short stacking energy: -30.305 Base-Backbone interact. energy: -0.003 local terms energy: -31.402045 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -2.786 flat angles C4'-P-C4' energy: -5.227 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -8.426 Dist. restrs. and SS energy: -21.600 (S_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: 368 Temperature: 1.250000 Total energy: -112.496720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.496720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.801158 (E_RNA) where: Base-Base interactions energy: -63.383 where: short stacking energy: -31.451 Base-Backbone interact. energy: -0.000 local terms energy: -29.417806 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -0.527 flat angles C4'-P-C4' energy: -8.060 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -7.417 Dist. restrs. and SS energy: -19.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -119.513919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.513919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.769855 (E_RNA) where: Base-Base interactions energy: -68.931 where: short stacking energy: -35.981 Base-Backbone interact. energy: -0.001 local terms energy: -30.837144 where: bonds (distance) C4'-P energy: -6.558 bonds (distance) P-C4' energy: -4.311 flat angles C4'-P-C4' energy: -9.145 flat angles P-C4'-P energy: -4.878 tors. eta vs tors. theta energy: -5.945 Dist. restrs. and SS energy: -19.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -113.382378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.382378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.782378 (E_RNA) where: Base-Base interactions energy: -63.149 where: short stacking energy: -26.841 Base-Backbone interact. energy: -1.054 local terms energy: -27.579681 where: bonds (distance) C4'-P energy: -5.460 bonds (distance) P-C4' energy: -6.619 flat angles C4'-P-C4' energy: -6.333 flat angles P-C4'-P energy: -2.750 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -125.779039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.779039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.179039 (E_RNA) where: Base-Base interactions energy: -70.097 where: short stacking energy: -33.497 Base-Backbone interact. energy: -0.873 local terms energy: -33.209966 where: bonds (distance) C4'-P energy: -6.620 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -7.439 flat angles P-C4'-P energy: -4.741 tors. eta vs tors. theta energy: -7.077 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -125.431613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.431613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.831613 (E_RNA) where: Base-Base interactions energy: -72.796 where: short stacking energy: -28.004 Base-Backbone interact. energy: -0.170 local terms energy: -30.865543 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.364 flat angles P-C4'-P energy: -3.767 tors. eta vs tors. theta energy: -3.390 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -123.076340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.076340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.476340 (E_RNA) where: Base-Base interactions energy: -67.201 where: short stacking energy: -25.187 Base-Backbone interact. energy: -0.001 local terms energy: -34.273741 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -7.538 flat angles C4'-P-C4' energy: -7.279 flat angles P-C4'-P energy: -3.470 tors. eta vs tors. theta energy: -7.414 Dist. restrs. and SS energy: -21.600 (S_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: 369 Temperature: 1.050000 Total energy: -124.967715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.967715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.367715 (E_RNA) where: Base-Base interactions energy: -66.555 where: short stacking energy: -27.394 Base-Backbone interact. energy: -0.004 local terms energy: -36.808468 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -8.546 flat angles P-C4'-P energy: -3.446 tors. eta vs tors. theta energy: -8.808 Dist. restrs. and SS energy: -21.600 (S_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: 369 Temperature: 1.100000 Total energy: -119.105196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.105196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.786895 (E_RNA) where: Base-Base interactions energy: -66.029 where: short stacking energy: -34.673 Base-Backbone interact. energy: -0.002 local terms energy: -35.756652 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -7.322 flat angles C4'-P-C4' energy: -7.810 flat angles P-C4'-P energy: -4.390 tors. eta vs tors. theta energy: -7.530 Dist. restrs. and SS energy: -17.318 (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: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -118.906311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.906311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.306311 (E_RNA) where: Base-Base interactions energy: -65.712 where: short stacking energy: -19.842 Base-Backbone interact. energy: 0.029 local terms energy: -31.622456 where: bonds (distance) C4'-P energy: -5.704 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -7.511 flat angles P-C4'-P energy: -4.822 tors. eta vs tors. theta energy: -5.224 Dist. restrs. and SS energy: -21.600 (S_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: 369 Temperature: 1.200000 Total energy: -118.819460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.819460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.219460 (E_RNA) where: Base-Base interactions energy: -62.175 where: short stacking energy: -26.343 Base-Backbone interact. energy: -0.002 local terms energy: -35.042506 where: bonds (distance) C4'-P energy: -6.581 bonds (distance) P-C4' energy: -8.605 flat angles C4'-P-C4' energy: -7.471 flat angles P-C4'-P energy: -4.923 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -114.414320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.414320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.814320 (E_RNA) where: Base-Base interactions energy: -70.782 where: short stacking energy: -27.380 Base-Backbone interact. energy: 0.004 local terms energy: -22.036133 where: bonds (distance) C4'-P energy: -4.416 bonds (distance) P-C4' energy: -6.227 flat angles C4'-P-C4' energy: -6.150 flat angles P-C4'-P energy: -1.596 tors. eta vs tors. theta energy: -3.646 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -110.781359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.781359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.181359 (E_RNA) where: Base-Base interactions energy: -60.647 where: short stacking energy: -29.027 Base-Backbone interact. energy: -0.105 local terms energy: -28.428979 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -5.355 flat angles P-C4'-P energy: -2.485 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -109.431535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.431535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.831535 (E_RNA) where: Base-Base interactions energy: -58.958 where: short stacking energy: -23.669 Base-Backbone interact. energy: -0.000 local terms energy: -28.873787 where: bonds (distance) C4'-P energy: -6.666 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -7.665 flat angles P-C4'-P energy: -3.911 tors. eta vs tors. theta energy: -2.584 Dist. restrs. and SS energy: -21.600 (S_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: 370 Temperature: 0.900000 Total energy: -126.171662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.171662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.571662 (E_RNA) where: Base-Base interactions energy: -75.802 where: short stacking energy: -29.098 Base-Backbone interact. energy: -0.504 local terms energy: -28.265334 where: bonds (distance) C4'-P energy: -7.095 bonds (distance) P-C4' energy: -7.199 flat angles C4'-P-C4' energy: -7.126 flat angles P-C4'-P energy: -2.882 tors. eta vs tors. theta energy: -3.963 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -128.069287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.069287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.469287 (E_RNA) where: Base-Base interactions energy: -74.030 where: short stacking energy: -26.103 Base-Backbone interact. energy: -0.865 local terms energy: -31.574048 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -4.863 flat angles P-C4'-P energy: -4.549 tors. eta vs tors. theta energy: -6.674 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -129.091917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.091917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.491917 (E_RNA) where: Base-Base interactions energy: -69.861 where: short stacking energy: -30.319 Base-Backbone interact. energy: -0.621 local terms energy: -37.009858 where: bonds (distance) C4'-P energy: -6.558 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.752 flat angles P-C4'-P energy: -4.646 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: -21.600 (S_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: 1.050000 Total energy: -123.369469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.369469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.769469 (E_RNA) where: Base-Base interactions energy: -72.958 where: short stacking energy: -18.855 Base-Backbone interact. energy: -0.451 local terms energy: -28.360499 where: bonds (distance) C4'-P energy: -7.989 bonds (distance) P-C4' energy: -7.501 flat angles C4'-P-C4' energy: -5.618 flat angles P-C4'-P energy: -5.405 tors. eta vs tors. theta energy: -1.846 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -119.778214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.778214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.007298 (E_RNA) where: Base-Base interactions energy: -62.586 where: short stacking energy: -22.394 Base-Backbone interact. energy: -0.003 local terms energy: -37.418040 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -8.697 flat angles P-C4'-P energy: -4.568 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: -19.771 (S_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: 370 Temperature: 1.150000 Total energy: -118.072392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.072392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.472392 (E_RNA) where: Base-Base interactions energy: -62.296 where: short stacking energy: -27.685 Base-Backbone interact. energy: -0.378 local terms energy: -33.798029 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.357 flat angles C4'-P-C4' energy: -7.721 flat angles P-C4'-P energy: -4.264 tors. eta vs tors. theta energy: -5.361 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -123.147359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.147359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.547359 (E_RNA) where: Base-Base interactions energy: -69.054 where: short stacking energy: -30.946 Base-Backbone interact. energy: -0.688 local terms energy: -31.805312 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -3.272 flat angles P-C4'-P energy: -3.833 tors. eta vs tors. theta energy: -8.364 Dist. restrs. and SS energy: -21.600 (S_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: 370 Temperature: 1.250000 Total energy: -118.158259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.158259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.558259 (E_RNA) where: Base-Base interactions energy: -70.679 where: short stacking energy: -25.847 Base-Backbone interact. energy: -0.001 local terms energy: -25.878045 where: bonds (distance) C4'-P energy: -4.065 bonds (distance) P-C4' energy: -4.784 flat angles C4'-P-C4' energy: -6.646 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -4.139 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -111.892447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.892447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.292447 (E_RNA) where: Base-Base interactions energy: -64.909 where: short stacking energy: -21.088 Base-Backbone interact. energy: -0.001 local terms energy: -25.382811 where: bonds (distance) C4'-P energy: -4.739 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -4.137 flat angles P-C4'-P energy: -1.665 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -115.823289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.823289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.223289 (E_RNA) where: Base-Base interactions energy: -66.433 where: short stacking energy: -28.092 Base-Backbone interact. energy: 0.080 local terms energy: -27.869962 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -7.928 flat angles C4'-P-C4' energy: -8.284 flat angles P-C4'-P energy: -1.593 tors. eta vs tors. theta energy: -3.710 Dist. restrs. and SS energy: -21.600 (S_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: 371 Temperature: 0.900000 Total energy: -133.714687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.714687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.114687 (E_RNA) where: Base-Base interactions energy: -84.264 where: short stacking energy: -25.203 Base-Backbone interact. energy: 1.256 local terms energy: -29.106910 where: bonds (distance) C4'-P energy: -8.167 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -3.329 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -4.457 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -124.310789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.310789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.540737 (E_RNA) where: Base-Base interactions energy: -65.956 where: short stacking energy: -32.472 Base-Backbone interact. energy: -0.267 local terms energy: -38.318322 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -8.518 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -6.571 Dist. restrs. and SS energy: -19.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -126.442450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.442450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.842450 (E_RNA) where: Base-Base interactions energy: -70.988 where: short stacking energy: -30.392 Base-Backbone interact. energy: -0.000 local terms energy: -33.853935 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -5.374 flat angles C4'-P-C4' energy: -8.496 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: -21.600 (S_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: 371 Temperature: 1.050000 Total energy: -125.023131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.023131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.423131 (E_RNA) where: Base-Base interactions energy: -75.892 where: short stacking energy: -23.955 Base-Backbone interact. energy: -0.794 local terms energy: -26.737363 where: bonds (distance) C4'-P energy: -5.848 bonds (distance) P-C4' energy: -6.674 flat angles C4'-P-C4' energy: -6.089 flat angles P-C4'-P energy: -4.302 tors. eta vs tors. theta energy: -3.823 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -117.878793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.878793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.278793 (E_RNA) where: Base-Base interactions energy: -65.316 where: short stacking energy: -25.867 Base-Backbone interact. energy: -0.013 local terms energy: -30.949792 where: bonds (distance) C4'-P energy: -5.999 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -6.824 flat angles P-C4'-P energy: -4.402 tors. eta vs tors. theta energy: -5.815 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -117.375493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.375493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.397626 (E_RNA) where: Base-Base interactions energy: -73.983 where: short stacking energy: -23.971 Base-Backbone interact. energy: 0.398 local terms energy: -30.812406 where: bonds (distance) C4'-P energy: -6.901 bonds (distance) P-C4' energy: -9.289 flat angles C4'-P-C4' energy: -5.709 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -3.180 Dist. restrs. and SS energy: -12.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -121.947166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.947166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.347166 (E_RNA) where: Base-Base interactions energy: -70.140 where: short stacking energy: -29.170 Base-Backbone interact. energy: -0.160 local terms energy: -30.048120 where: bonds (distance) C4'-P energy: -2.253 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -7.234 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -6.598 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -112.578418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.578418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.978418 (E_RNA) where: Base-Base interactions energy: -61.593 where: short stacking energy: -30.361 Base-Backbone interact. energy: -0.001 local terms energy: -29.385132 where: bonds (distance) C4'-P energy: -1.913 bonds (distance) P-C4' energy: -7.340 flat angles C4'-P-C4' energy: -7.694 flat angles P-C4'-P energy: -4.763 tors. eta vs tors. theta energy: -7.676 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -118.842599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.842599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.242599 (E_RNA) where: Base-Base interactions energy: -67.451 where: short stacking energy: -23.762 Base-Backbone interact. energy: -0.036 local terms energy: -29.756123 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -7.911 flat angles P-C4'-P energy: -5.139 tors. eta vs tors. theta energy: -1.189 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -118.145966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.145966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.545966 (E_RNA) where: Base-Base interactions energy: -64.029 where: short stacking energy: -27.009 Base-Backbone interact. energy: -0.000 local terms energy: -32.517269 where: bonds (distance) C4'-P energy: -5.629 bonds (distance) P-C4' energy: -6.804 flat angles C4'-P-C4' energy: -6.782 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -7.974 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -126.799685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.799685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.199685 (E_RNA) where: Base-Base interactions energy: -70.947 where: short stacking energy: -30.113 Base-Backbone interact. energy: 0.053 local terms energy: -34.305720 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -6.222 flat angles C4'-P-C4' energy: -7.489 flat angles P-C4'-P energy: -4.655 tors. eta vs tors. theta energy: -8.964 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -128.559090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.559090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.959090 (E_RNA) where: Base-Base interactions energy: -75.161 where: short stacking energy: -20.683 Base-Backbone interact. energy: -0.023 local terms energy: -31.775024 where: bonds (distance) C4'-P energy: -7.825 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -8.284 flat angles P-C4'-P energy: -4.748 tors. eta vs tors. theta energy: -3.223 Dist. restrs. and SS energy: -21.600 (S_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: 372 Temperature: 1.000000 Total energy: -134.289682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.289682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.523039 (E_RNA) where: Base-Base interactions energy: -83.261 where: short stacking energy: -25.275 Base-Backbone interact. energy: -0.077 local terms energy: -31.185180 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -8.559 flat angles C4'-P-C4' energy: -5.490 flat angles P-C4'-P energy: -5.543 tors. eta vs tors. theta energy: -3.517 Dist. restrs. and SS energy: -19.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -122.792060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.792060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.192060 (E_RNA) where: Base-Base interactions energy: -70.348 where: short stacking energy: -31.854 Base-Backbone interact. energy: -0.550 local terms energy: -30.293564 where: bonds (distance) C4'-P energy: -7.700 bonds (distance) P-C4' energy: -6.773 flat angles C4'-P-C4' energy: -6.657 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -127.328192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.328192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.567485 (E_RNA) where: Base-Base interactions energy: -71.552 where: short stacking energy: -33.722 Base-Backbone interact. energy: -0.394 local terms energy: -35.621589 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -7.889 flat angles P-C4'-P energy: -4.039 tors. eta vs tors. theta energy: -6.584 Dist. restrs. and SS energy: -19.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -121.411259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.411259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.811259 (E_RNA) where: Base-Base interactions energy: -69.214 where: short stacking energy: -26.450 Base-Backbone interact. energy: -0.809 local terms energy: -29.787896 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -5.758 flat angles C4'-P-C4' energy: -4.515 flat angles P-C4'-P energy: -5.061 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -120.830777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.830777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.230777 (E_RNA) where: Base-Base interactions energy: -64.881 where: short stacking energy: -30.484 Base-Backbone interact. energy: -0.000 local terms energy: -34.349681 where: bonds (distance) C4'-P energy: -5.449 bonds (distance) P-C4' energy: -7.070 flat angles C4'-P-C4' energy: -8.251 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -119.006656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.006656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.239053 (E_RNA) where: Base-Base interactions energy: -71.942 where: short stacking energy: -31.421 Base-Backbone interact. energy: -0.685 local terms energy: -26.612352 where: bonds (distance) C4'-P energy: -3.639 bonds (distance) P-C4' energy: -5.842 flat angles C4'-P-C4' energy: -5.682 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -6.675 Dist. restrs. and SS energy: -19.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -118.119231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.119231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.491167 (E_RNA) where: Base-Base interactions energy: -63.082 where: short stacking energy: -35.119 Base-Backbone interact. energy: -0.000 local terms energy: -37.409433 where: bonds (distance) C4'-P energy: -6.867 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -8.566 flat angles P-C4'-P energy: -4.862 tors. eta vs tors. theta energy: -8.045 Dist. restrs. and SS energy: -17.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -109.876469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.876469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.375638 (E_RNA) where: Base-Base interactions energy: -61.340 where: short stacking energy: -32.653 Base-Backbone interact. energy: -0.001 local terms energy: -29.034138 where: bonds (distance) C4'-P energy: -4.872 bonds (distance) P-C4' energy: -7.324 flat angles C4'-P-C4' energy: -7.069 flat angles P-C4'-P energy: -1.231 tors. eta vs tors. theta energy: -8.539 Dist. restrs. and SS energy: -19.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -128.679910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.679910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.079910 (E_RNA) where: Base-Base interactions energy: -72.546 where: short stacking energy: -29.467 Base-Backbone interact. energy: -0.000 local terms energy: -34.533237 where: bonds (distance) C4'-P energy: -6.185 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -5.830 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -8.170 Dist. restrs. and SS energy: -21.600 (S_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: 373 Temperature: 0.950000 Total energy: -125.330010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.330010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.595308 (E_RNA) where: Base-Base interactions energy: -72.701 where: short stacking energy: -21.012 Base-Backbone interact. energy: -0.604 local terms energy: -34.290284 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.161 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -2.674 Dist. restrs. and SS energy: -17.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -124.948343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.948343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.481158 (E_RNA) where: Base-Base interactions energy: -78.431 where: short stacking energy: -24.239 Base-Backbone interact. energy: -0.173 local terms energy: -30.877115 where: bonds (distance) C4'-P energy: -7.878 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -5.873 flat angles P-C4'-P energy: -4.471 tors. eta vs tors. theta energy: -3.331 Dist. restrs. and SS energy: -15.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -121.962671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.962671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.453192 (E_RNA) where: Base-Base interactions energy: -63.181 where: short stacking energy: -30.554 Base-Backbone interact. energy: -1.017 local terms energy: -38.254689 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -6.681 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -8.962 Dist. restrs. and SS energy: -19.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -120.517733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.517733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.811952 (E_RNA) where: Base-Base interactions energy: -73.116 where: short stacking energy: -20.999 Base-Backbone interact. energy: -0.002 local terms energy: -27.693885 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -6.592 flat angles P-C4'-P energy: -3.383 tors. eta vs tors. theta energy: -2.185 Dist. restrs. and SS energy: -19.706 (S_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: 373 Temperature: 1.150000 Total energy: -122.689625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.689625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.908546 (E_RNA) where: Base-Base interactions energy: -72.278 where: short stacking energy: -35.044 Base-Backbone interact. energy: -0.002 local terms energy: -30.628699 where: bonds (distance) C4'-P energy: -3.792 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.538 flat angles P-C4'-P energy: -3.015 tors. eta vs tors. theta energy: -6.386 Dist. restrs. and SS energy: -19.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -117.908613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.908613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.308613 (E_RNA) where: Base-Base interactions energy: -65.491 where: short stacking energy: -22.281 Base-Backbone interact. energy: -0.002 local terms energy: -30.815521 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.657 flat angles P-C4'-P energy: -2.468 tors. eta vs tors. theta energy: -4.918 Dist. restrs. and SS energy: -21.600 (S_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: 373 Temperature: 1.250000 Total energy: -124.308291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.308291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.708291 (E_RNA) where: Base-Base interactions energy: -68.950 where: short stacking energy: -29.560 Base-Backbone interact. energy: -0.787 local terms energy: -32.971730 where: bonds (distance) C4'-P energy: -8.217 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -3.934 flat angles P-C4'-P energy: -4.819 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -112.853236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.853236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.101587 (E_RNA) where: Base-Base interactions energy: -63.610 where: short stacking energy: -31.343 Base-Backbone interact. energy: -0.001 local terms energy: -29.490132 where: bonds (distance) C4'-P energy: -5.464 bonds (distance) P-C4' energy: -6.144 flat angles C4'-P-C4' energy: -7.876 flat angles P-C4'-P energy: -4.470 tors. eta vs tors. theta energy: -5.535 Dist. restrs. and SS energy: -19.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -113.962276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.962276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.362276 (E_RNA) where: Base-Base interactions energy: -60.013 where: short stacking energy: -23.844 Base-Backbone interact. energy: -0.001 local terms energy: -32.348241 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -5.402 flat angles C4'-P-C4' energy: -8.529 flat angles P-C4'-P energy: -4.457 tors. eta vs tors. theta energy: -5.734 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -128.508873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.508873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.908873 (E_RNA) where: Base-Base interactions energy: -73.021 where: short stacking energy: -30.120 Base-Backbone interact. energy: -0.348 local terms energy: -33.539764 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -7.062 flat angles C4'-P-C4' energy: -7.134 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -6.458 Dist. restrs. and SS energy: -21.600 (S_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: 374 Temperature: 0.950000 Total energy: -128.398497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.398497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.798497 (E_RNA) where: Base-Base interactions energy: -75.659 where: short stacking energy: -21.962 Base-Backbone interact. energy: -0.201 local terms energy: -30.938481 where: bonds (distance) C4'-P energy: -5.145 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -9.080 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -0.482 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -126.116522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.116522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.516522 (E_RNA) where: Base-Base interactions energy: -71.784 where: short stacking energy: -32.435 Base-Backbone interact. energy: -0.001 local terms energy: -32.731963 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -7.986 flat angles P-C4'-P energy: -1.340 tors. eta vs tors. theta energy: -8.056 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -121.846798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.846798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.246798 (E_RNA) where: Base-Base interactions energy: -65.825 where: short stacking energy: -28.684 Base-Backbone interact. energy: -0.872 local terms energy: -33.549622 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -8.551 flat angles C4'-P-C4' energy: -7.526 flat angles P-C4'-P energy: -4.379 tors. eta vs tors. theta energy: -5.612 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -123.612648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.612648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.012648 (E_RNA) where: Base-Base interactions energy: -68.450 where: short stacking energy: -33.232 Base-Backbone interact. energy: -1.055 local terms energy: -32.507819 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -7.004 flat angles P-C4'-P energy: -3.971 tors. eta vs tors. theta energy: -5.965 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -123.405978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.405978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.608387 (E_RNA) where: Base-Base interactions energy: -67.964 where: short stacking energy: -31.402 Base-Backbone interact. energy: -0.001 local terms energy: -35.643385 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -6.088 flat angles C4'-P-C4' energy: -8.340 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -6.088 Dist. restrs. and SS energy: -19.798 (S_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: 374 Temperature: 1.200000 Total energy: -113.972368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.972368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.294882 (E_RNA) where: Base-Base interactions energy: -64.617 where: short stacking energy: -34.229 Base-Backbone interact. energy: -0.000 local terms energy: -29.677474 where: bonds (distance) C4'-P energy: -5.373 bonds (distance) P-C4' energy: -6.297 flat angles C4'-P-C4' energy: -5.698 flat angles P-C4'-P energy: -3.526 tors. eta vs tors. theta energy: -8.784 Dist. restrs. and SS energy: -19.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -118.224070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.224070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.624070 (E_RNA) where: Base-Base interactions energy: -69.603 where: short stacking energy: -26.875 Base-Backbone interact. energy: -0.003 local terms energy: -27.017844 where: bonds (distance) C4'-P energy: -5.271 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -4.210 flat angles P-C4'-P energy: -3.247 tors. eta vs tors. theta energy: -5.879 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -114.066160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.066160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.466160 (E_RNA) where: Base-Base interactions energy: -61.648 where: short stacking energy: -25.180 Base-Backbone interact. energy: -0.001 local terms energy: -30.816678 where: bonds (distance) C4'-P energy: -5.651 bonds (distance) P-C4' energy: -3.613 flat angles C4'-P-C4' energy: -7.971 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -7.645 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -115.508583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.508583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.774486 (E_RNA) where: Base-Base interactions energy: -64.008 where: short stacking energy: -24.595 Base-Backbone interact. energy: -0.463 local terms energy: -31.302590 where: bonds (distance) C4'-P energy: -4.794 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.134 flat angles P-C4'-P energy: -3.392 tors. eta vs tors. theta energy: -7.578 Dist. restrs. and SS energy: -19.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -128.099424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.099424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.499424 (E_RNA) where: Base-Base interactions energy: -70.324 where: short stacking energy: -28.899 Base-Backbone interact. energy: -0.348 local terms energy: -35.827009 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -6.464 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -6.527 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -124.049031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.049031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.449031 (E_RNA) where: Base-Base interactions energy: -70.972 where: short stacking energy: -29.092 Base-Backbone interact. energy: -0.002 local terms energy: -31.475418 where: bonds (distance) C4'-P energy: -6.325 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -7.110 flat angles P-C4'-P energy: -3.932 tors. eta vs tors. theta energy: -6.775 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -130.858492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.858492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.121468 (E_RNA) where: Base-Base interactions energy: -78.887 where: short stacking energy: -24.908 Base-Backbone interact. energy: 0.250 local terms energy: -32.484932 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -7.432 flat angles C4'-P-C4' energy: -7.440 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: -3.483 Dist. restrs. and SS energy: -19.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -117.510375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.510375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.910375 (E_RNA) where: Base-Base interactions energy: -70.126 where: short stacking energy: -27.076 Base-Backbone interact. energy: -0.001 local terms energy: -25.783436 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -2.069 flat angles P-C4'-P energy: -2.248 tors. eta vs tors. theta energy: -5.252 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -121.808919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.808919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.208919 (E_RNA) where: Base-Base interactions energy: -65.377 where: short stacking energy: -26.688 Base-Backbone interact. energy: 0.286 local terms energy: -35.118709 where: bonds (distance) C4'-P energy: -8.396 bonds (distance) P-C4' energy: -7.466 flat angles C4'-P-C4' energy: -8.015 flat angles P-C4'-P energy: -4.452 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -117.036773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.036773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.436773 (E_RNA) where: Base-Base interactions energy: -60.423 where: short stacking energy: -26.575 Base-Backbone interact. energy: -0.001 local terms energy: -35.013102 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -6.490 flat angles C4'-P-C4' energy: -6.151 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -9.490 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -116.651479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.651479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.913392 (E_RNA) where: Base-Base interactions energy: -66.656 where: short stacking energy: -19.459 Base-Backbone interact. energy: -0.007 local terms energy: -30.250237 where: bonds (distance) C4'-P energy: -6.937 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -4.431 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -4.583 Dist. restrs. and SS energy: -19.738 (S_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: 375 Temperature: 1.250000 Total energy: -113.639434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.639434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.039434 (E_RNA) where: Base-Base interactions energy: -60.378 where: short stacking energy: -27.320 Base-Backbone interact. energy: 0.346 local terms energy: -32.007461 where: bonds (distance) C4'-P energy: -7.137 bonds (distance) P-C4' energy: -5.923 flat angles C4'-P-C4' energy: -6.469 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: -7.508 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -108.007179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.007179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.776766 (E_RNA) where: Base-Base interactions energy: -61.115 where: short stacking energy: -22.411 Base-Backbone interact. energy: -0.002 local terms energy: -31.659868 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -6.809 flat angles C4'-P-C4' energy: -7.615 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: -15.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -119.528260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.528260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.928260 (E_RNA) where: Base-Base interactions energy: -69.540 where: short stacking energy: -33.065 Base-Backbone interact. energy: 0.226 local terms energy: -28.613680 where: bonds (distance) C4'-P energy: -0.761 bonds (distance) P-C4' energy: -5.787 flat angles C4'-P-C4' energy: -8.259 flat angles P-C4'-P energy: -5.524 tors. eta vs tors. theta energy: -8.284 Dist. restrs. and SS energy: -21.600 (S_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: 376 Temperature: 0.900000 Total energy: -129.601157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.601157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.001157 (E_RNA) where: Base-Base interactions energy: -71.940 where: short stacking energy: -28.713 Base-Backbone interact. energy: -0.927 local terms energy: -35.133516 where: bonds (distance) C4'-P energy: -6.417 bonds (distance) P-C4' energy: -7.917 flat angles C4'-P-C4' energy: -5.616 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -124.535120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.535120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.935120 (E_RNA) where: Base-Base interactions energy: -65.463 where: short stacking energy: -27.490 Base-Backbone interact. energy: -0.578 local terms energy: -36.893649 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -6.596 flat angles C4'-P-C4' energy: -9.064 flat angles P-C4'-P energy: -5.832 tors. eta vs tors. theta energy: -7.192 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -122.116282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.116282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.516282 (E_RNA) where: Base-Base interactions energy: -73.969 where: short stacking energy: -26.583 Base-Backbone interact. energy: -0.597 local terms energy: -25.950639 where: bonds (distance) C4'-P energy: -5.741 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -5.711 flat angles P-C4'-P energy: -0.935 tors. eta vs tors. theta energy: -5.019 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -121.887938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.887938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.068944 (E_RNA) where: Base-Base interactions energy: -76.381 where: short stacking energy: -26.375 Base-Backbone interact. energy: -0.057 local terms energy: -27.631714 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -5.942 flat angles P-C4'-P energy: -4.167 tors. eta vs tors. theta energy: -1.841 Dist. restrs. and SS energy: -17.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -121.728489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.728489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.128489 (E_RNA) where: Base-Base interactions energy: -66.629 where: short stacking energy: -31.747 Base-Backbone interact. energy: -0.353 local terms energy: -33.146231 where: bonds (distance) C4'-P energy: -5.742 bonds (distance) P-C4' energy: -7.343 flat angles C4'-P-C4' energy: -6.774 flat angles P-C4'-P energy: -4.929 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -120.888757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.888757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.288757 (E_RNA) where: Base-Base interactions energy: -68.028 where: short stacking energy: -23.984 Base-Backbone interact. energy: -0.005 local terms energy: -31.255611 where: bonds (distance) C4'-P energy: -6.852 bonds (distance) P-C4' energy: -4.808 flat angles C4'-P-C4' energy: -5.714 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -8.365 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -116.973410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.973410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.373410 (E_RNA) where: Base-Base interactions energy: -63.391 where: short stacking energy: -32.076 Base-Backbone interact. energy: -0.002 local terms energy: -31.980563 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -8.290 flat angles C4'-P-C4' energy: -7.004 flat angles P-C4'-P energy: -1.572 tors. eta vs tors. theta energy: -7.865 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -114.916254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.916254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.139091 (E_RNA) where: Base-Base interactions energy: -65.873 where: short stacking energy: -32.762 Base-Backbone interact. energy: -0.000 local terms energy: -29.265342 where: bonds (distance) C4'-P energy: -6.160 bonds (distance) P-C4' energy: -4.536 flat angles C4'-P-C4' energy: -7.121 flat angles P-C4'-P energy: -3.522 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: -19.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -108.021072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.021072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.974966 (E_RNA) where: Base-Base interactions energy: -55.602 where: short stacking energy: -28.152 Base-Backbone interact. energy: -0.006 local terms energy: -35.367466 where: bonds (distance) C4'-P energy: -5.729 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -8.924 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: -6.102 Dist. restrs. and SS energy: -17.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -109.136527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.136527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.536527 (E_RNA) where: Base-Base interactions energy: -60.364 where: short stacking energy: -27.521 Base-Backbone interact. energy: -0.017 local terms energy: -27.156093 where: bonds (distance) C4'-P energy: -6.479 bonds (distance) P-C4' energy: -7.158 flat angles C4'-P-C4' energy: -7.195 flat angles P-C4'-P energy: -2.424 tors. eta vs tors. theta energy: -3.899 Dist. restrs. and SS energy: -21.600 (S_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: 377 Temperature: 0.900000 Total energy: -131.328565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.328565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.728565 (E_RNA) where: Base-Base interactions energy: -73.129 where: short stacking energy: -32.652 Base-Backbone interact. energy: 0.108 local terms energy: -36.707089 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -6.606 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -8.132 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -124.326867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.326867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.726867 (E_RNA) where: Base-Base interactions energy: -72.945 where: short stacking energy: -33.766 Base-Backbone interact. energy: -0.069 local terms energy: -29.712659 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -6.756 flat angles P-C4'-P energy: -3.503 tors. eta vs tors. theta energy: -3.714 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -126.750700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.750700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.150700 (E_RNA) where: Base-Base interactions energy: -67.076 where: short stacking energy: -31.246 Base-Backbone interact. energy: -0.807 local terms energy: -37.268100 where: bonds (distance) C4'-P energy: -8.830 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -9.157 flat angles P-C4'-P energy: -4.174 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -126.246536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.246536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.646536 (E_RNA) where: Base-Base interactions energy: -74.433 where: short stacking energy: -32.502 Base-Backbone interact. energy: -0.001 local terms energy: -30.212732 where: bonds (distance) C4'-P energy: -5.920 bonds (distance) P-C4' energy: -4.498 flat angles C4'-P-C4' energy: -7.525 flat angles P-C4'-P energy: -5.543 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -121.721927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.721927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.986074 (E_RNA) where: Base-Base interactions energy: -69.592 where: short stacking energy: -22.511 Base-Backbone interact. energy: -0.031 local terms energy: -34.363226 where: bonds (distance) C4'-P energy: -6.681 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -8.295 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: -17.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -121.302399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.302399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.702399 (E_RNA) where: Base-Base interactions energy: -66.908 where: short stacking energy: -25.024 Base-Backbone interact. energy: -0.000 local terms energy: -32.793996 where: bonds (distance) C4'-P energy: -7.671 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -7.186 flat angles P-C4'-P energy: -3.964 tors. eta vs tors. theta energy: -6.873 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -118.963113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.963113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.184823 (E_RNA) where: Base-Base interactions energy: -64.413 where: short stacking energy: -26.119 Base-Backbone interact. energy: -0.003 local terms energy: -34.769491 where: bonds (distance) C4'-P energy: -7.708 bonds (distance) P-C4' energy: -6.174 flat angles C4'-P-C4' energy: -8.766 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -6.522 Dist. restrs. and SS energy: -19.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -122.913568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.913568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.313568 (E_RNA) where: Base-Base interactions energy: -64.693 where: short stacking energy: -28.285 Base-Backbone interact. energy: -0.001 local terms energy: -36.619605 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.421 flat angles P-C4'-P energy: -4.238 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -115.751366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.751366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.151366 (E_RNA) where: Base-Base interactions energy: -74.119 where: short stacking energy: -20.627 Base-Backbone interact. energy: -0.280 local terms energy: -19.752343 where: bonds (distance) C4'-P energy: -4.852 bonds (distance) P-C4' energy: -6.713 flat angles C4'-P-C4' energy: -8.172 flat angles P-C4'-P energy: 4.012 tors. eta vs tors. theta energy: -4.028 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -112.485704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.485704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.544399 (E_RNA) where: Base-Base interactions energy: -68.767 where: short stacking energy: -30.211 Base-Backbone interact. energy: -0.052 local terms energy: -25.725067 where: bonds (distance) C4'-P energy: -5.278 bonds (distance) P-C4' energy: -6.060 flat angles C4'-P-C4' energy: -6.604 flat angles P-C4'-P energy: -3.289 tors. eta vs tors. theta energy: -4.494 Dist. restrs. and SS energy: -17.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -127.359443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.359443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.759443 (E_RNA) where: Base-Base interactions energy: -74.659 where: short stacking energy: -29.301 Base-Backbone interact. energy: -0.007 local terms energy: -31.093648 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -5.029 flat angles C4'-P-C4' energy: -8.244 flat angles P-C4'-P energy: -3.579 tors. eta vs tors. theta energy: -7.798 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -125.259282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.259282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.659282 (E_RNA) where: Base-Base interactions energy: -72.247 where: short stacking energy: -26.206 Base-Backbone interact. energy: -0.854 local terms energy: -30.558189 where: bonds (distance) C4'-P energy: -7.043 bonds (distance) P-C4' energy: -6.572 flat angles C4'-P-C4' energy: -7.778 flat angles P-C4'-P energy: -4.197 tors. eta vs tors. theta energy: -4.968 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -123.285881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.285881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.685881 (E_RNA) where: Base-Base interactions energy: -69.779 where: short stacking energy: -25.431 Base-Backbone interact. energy: -0.001 local terms energy: -31.905662 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -5.259 flat angles C4'-P-C4' energy: -7.565 flat angles P-C4'-P energy: -4.780 tors. eta vs tors. theta energy: -6.092 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -119.365912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.365912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.765912 (E_RNA) where: Base-Base interactions energy: -66.951 where: short stacking energy: -32.117 Base-Backbone interact. energy: -0.000 local terms energy: -30.814787 where: bonds (distance) C4'-P energy: -4.412 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -8.476 flat angles P-C4'-P energy: -3.171 tors. eta vs tors. theta energy: -6.798 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -118.852566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.852566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.252566 (E_RNA) where: Base-Base interactions energy: -66.803 where: short stacking energy: -26.957 Base-Backbone interact. energy: -0.852 local terms energy: -29.597270 where: bonds (distance) C4'-P energy: -6.768 bonds (distance) P-C4' energy: -7.066 flat angles C4'-P-C4' energy: -5.946 flat angles P-C4'-P energy: -2.653 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: -21.600 (S_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: 378 Temperature: 1.150000 Total energy: -120.383704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.383704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.783704 (E_RNA) where: Base-Base interactions energy: -64.817 where: short stacking energy: -27.050 Base-Backbone interact. energy: -0.000 local terms energy: -33.966781 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -7.765 flat angles P-C4'-P energy: -6.212 tors. eta vs tors. theta energy: -4.649 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -111.794981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.794981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.194981 (E_RNA) where: Base-Base interactions energy: -62.555 where: short stacking energy: -21.008 Base-Backbone interact. energy: -0.002 local terms energy: -27.638127 where: bonds (distance) C4'-P energy: -5.790 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -7.848 flat angles P-C4'-P energy: -2.002 tors. eta vs tors. theta energy: -3.612 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -113.970376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.970376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.370376 (E_RNA) where: Base-Base interactions energy: -68.497 where: short stacking energy: -25.914 Base-Backbone interact. energy: -0.018 local terms energy: -23.855097 where: bonds (distance) C4'-P energy: -5.741 bonds (distance) P-C4' energy: -6.514 flat angles C4'-P-C4' energy: -6.959 flat angles P-C4'-P energy: -1.438 tors. eta vs tors. theta energy: -3.202 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -113.210994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.210994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.502533 (E_RNA) where: Base-Base interactions energy: -61.818 where: short stacking energy: -26.842 Base-Backbone interact. energy: -0.022 local terms energy: -31.662086 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -5.992 flat angles C4'-P-C4' energy: -6.825 flat angles P-C4'-P energy: -4.669 tors. eta vs tors. theta energy: -5.958 Dist. restrs. and SS energy: -19.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -117.636459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.636459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.858612 (E_RNA) where: Base-Base interactions energy: -66.914 where: short stacking energy: -30.398 Base-Backbone interact. energy: -0.000 local terms energy: -30.944185 where: bonds (distance) C4'-P energy: -4.926 bonds (distance) P-C4' energy: -4.700 flat angles C4'-P-C4' energy: -7.874 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: -9.087 Dist. restrs. and SS energy: -19.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -127.037993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.037993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.437993 (E_RNA) where: Base-Base interactions energy: -67.852 where: short stacking energy: -29.957 Base-Backbone interact. energy: -0.004 local terms energy: -37.581273 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -7.104 flat angles P-C4'-P energy: -5.679 tors. eta vs tors. theta energy: -7.937 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -131.383652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.383652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.783652 (E_RNA) where: Base-Base interactions energy: -70.712 where: short stacking energy: -32.117 Base-Backbone interact. energy: -1.053 local terms energy: -38.018971 where: bonds (distance) C4'-P energy: -6.851 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -8.781 flat angles P-C4'-P energy: -5.204 tors. eta vs tors. theta energy: -8.381 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -124.493662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.493662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.893662 (E_RNA) where: Base-Base interactions energy: -68.632 where: short stacking energy: -30.917 Base-Backbone interact. energy: -0.254 local terms energy: -34.007035 where: bonds (distance) C4'-P energy: -6.334 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -8.726 flat angles P-C4'-P energy: -2.967 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -126.592859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.592859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.992859 (E_RNA) where: Base-Base interactions energy: -69.471 where: short stacking energy: -32.171 Base-Backbone interact. energy: -0.574 local terms energy: -34.947042 where: bonds (distance) C4'-P energy: -6.533 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -9.022 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: -21.600 (S_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: 379 Temperature: 1.100000 Total energy: -115.480136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.480136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.727866 (E_RNA) where: Base-Base interactions energy: -62.238 where: short stacking energy: -31.739 Base-Backbone interact. energy: -0.000 local terms energy: -35.490187 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -7.563 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: -17.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -123.393371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.393371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.793371 (E_RNA) where: Base-Base interactions energy: -70.835 where: short stacking energy: -26.768 Base-Backbone interact. energy: -0.852 local terms energy: -30.106268 where: bonds (distance) C4'-P energy: -5.145 bonds (distance) P-C4' energy: -8.888 flat angles C4'-P-C4' energy: -6.601 flat angles P-C4'-P energy: -4.436 tors. eta vs tors. theta energy: -5.036 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -114.867939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.867939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.046363 (E_RNA) where: Base-Base interactions energy: -62.810 where: short stacking energy: -32.416 Base-Backbone interact. energy: -0.002 local terms energy: -34.235215 where: bonds (distance) C4'-P energy: -6.648 bonds (distance) P-C4' energy: -6.588 flat angles C4'-P-C4' energy: -7.707 flat angles P-C4'-P energy: -6.317 tors. eta vs tors. theta energy: -6.976 Dist. restrs. and SS energy: -17.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -118.436761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.436761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.836761 (E_RNA) where: Base-Base interactions energy: -62.558 where: short stacking energy: -25.801 Base-Backbone interact. energy: -0.000 local terms energy: -34.278562 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -7.044 flat angles C4'-P-C4' energy: -8.757 flat angles P-C4'-P energy: -2.607 tors. eta vs tors. theta energy: -8.894 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -112.159316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.159316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.394078 (E_RNA) where: Base-Base interactions energy: -61.187 where: short stacking energy: -28.573 Base-Backbone interact. energy: -0.000 local terms energy: -31.206408 where: bonds (distance) C4'-P energy: -6.743 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -6.306 flat angles P-C4'-P energy: -2.148 tors. eta vs tors. theta energy: -7.578 Dist. restrs. and SS energy: -19.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -118.103992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.103992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.503992 (E_RNA) where: Base-Base interactions energy: -63.124 where: short stacking energy: -30.718 Base-Backbone interact. energy: 0.010 local terms energy: -33.390553 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -6.767 flat angles P-C4'-P energy: -3.669 tors. eta vs tors. theta energy: -7.988 Dist. restrs. and SS energy: -21.600 (S_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: 380 Temperature: 0.900000 Total energy: -130.441717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.441717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.841717 (E_RNA) where: Base-Base interactions energy: -73.241 where: short stacking energy: -35.662 Base-Backbone interact. energy: 0.147 local terms energy: -35.747441 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -6.693 flat angles C4'-P-C4' energy: -7.987 flat angles P-C4'-P energy: -5.546 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -125.330873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.330873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.730873 (E_RNA) where: Base-Base interactions energy: -67.805 where: short stacking energy: -29.074 Base-Backbone interact. energy: -0.231 local terms energy: -35.695147 where: bonds (distance) C4'-P energy: -6.078 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -8.714 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -123.934915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.934915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.334915 (E_RNA) where: Base-Base interactions energy: -74.310 where: short stacking energy: -22.423 Base-Backbone interact. energy: -0.143 local terms energy: -27.881365 where: bonds (distance) C4'-P energy: -5.758 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -6.772 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -2.205 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -126.129505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.129505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.343993 (E_RNA) where: Base-Base interactions energy: -70.794 where: short stacking energy: -29.604 Base-Backbone interact. energy: -0.002 local terms energy: -35.548524 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -6.974 flat angles C4'-P-C4' energy: -8.358 flat angles P-C4'-P energy: -3.245 tors. eta vs tors. theta energy: -9.012 Dist. restrs. and SS energy: -19.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -123.507763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.507763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.907763 (E_RNA) where: Base-Base interactions energy: -65.349 where: short stacking energy: -28.902 Base-Backbone interact. energy: -0.002 local terms energy: -36.557451 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -7.438 flat angles C4'-P-C4' energy: -7.955 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -8.156 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -114.922880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.922880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.569281 (E_RNA) where: Base-Base interactions energy: -72.136 where: short stacking energy: -20.304 Base-Backbone interact. energy: -0.819 local terms energy: -29.614238 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -6.942 flat angles C4'-P-C4' energy: -7.152 flat angles P-C4'-P energy: -5.047 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: -12.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -115.171567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.171567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.571567 (E_RNA) where: Base-Base interactions energy: -61.229 where: short stacking energy: -25.363 Base-Backbone interact. energy: -0.001 local terms energy: -32.341904 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -8.233 flat angles P-C4'-P energy: -3.144 tors. eta vs tors. theta energy: -6.473 Dist. restrs. and SS energy: -21.600 (S_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: 380 Temperature: 1.250000 Total energy: -115.636391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.636391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.036391 (E_RNA) where: Base-Base interactions energy: -60.233 where: short stacking energy: -26.949 Base-Backbone interact. energy: 0.309 local terms energy: -34.112415 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -8.995 flat angles P-C4'-P energy: -4.329 tors. eta vs tors. theta energy: -6.617 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -117.636722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.636722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.036722 (E_RNA) where: Base-Base interactions energy: -58.455 where: short stacking energy: -27.869 Base-Backbone interact. energy: -0.001 local terms energy: -37.581275 where: bonds (distance) C4'-P energy: -7.944 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -7.253 flat angles P-C4'-P energy: -4.599 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -108.901665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.901665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.186048 (E_RNA) where: Base-Base interactions energy: -61.055 where: short stacking energy: -26.878 Base-Backbone interact. energy: -0.004 local terms energy: -28.126441 where: bonds (distance) C4'-P energy: -6.495 bonds (distance) P-C4' energy: -5.023 flat angles C4'-P-C4' energy: -6.305 flat angles P-C4'-P energy: -4.678 tors. eta vs tors. theta energy: -5.625 Dist. restrs. and SS energy: -19.716 (S_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: 381 Temperature: 0.900000 Total energy: -125.340657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.340657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.740657 (E_RNA) where: Base-Base interactions energy: -69.239 where: short stacking energy: -30.032 Base-Backbone interact. energy: -0.002 local terms energy: -34.500419 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -9.355 flat angles P-C4'-P energy: -0.675 tors. eta vs tors. theta energy: -7.556 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -127.924437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.924437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.132360 (E_RNA) where: Base-Base interactions energy: -70.564 where: short stacking energy: -29.548 Base-Backbone interact. energy: -0.000 local terms energy: -37.568040 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.427 flat angles P-C4'-P energy: -5.290 tors. eta vs tors. theta energy: -6.546 Dist. restrs. and SS energy: -19.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -121.067012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.067012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.467012 (E_RNA) where: Base-Base interactions energy: -65.619 where: short stacking energy: -23.079 Base-Backbone interact. energy: -0.095 local terms energy: -33.752848 where: bonds (distance) C4'-P energy: -6.788 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -7.800 flat angles P-C4'-P energy: -3.808 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -122.254087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.254087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.654087 (E_RNA) where: Base-Base interactions energy: -66.614 where: short stacking energy: -28.896 Base-Backbone interact. energy: -0.017 local terms energy: -34.023177 where: bonds (distance) C4'-P energy: -5.076 bonds (distance) P-C4' energy: -8.106 flat angles C4'-P-C4' energy: -8.668 flat angles P-C4'-P energy: -5.126 tors. eta vs tors. theta energy: -7.047 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -121.060527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.060527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.460527 (E_RNA) where: Base-Base interactions energy: -71.461 where: short stacking energy: -21.574 Base-Backbone interact. energy: -0.001 local terms energy: -27.998835 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -6.583 flat angles C4'-P-C4' energy: -7.216 flat angles P-C4'-P energy: -1.600 tors. eta vs tors. theta energy: -4.541 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -120.203836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.203836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.603836 (E_RNA) where: Base-Base interactions energy: -62.594 where: short stacking energy: -27.695 Base-Backbone interact. energy: -0.647 local terms energy: -35.362575 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -6.495 flat angles C4'-P-C4' energy: -8.285 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: -7.752 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -113.394834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.394834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.418588 (E_RNA) where: Base-Base interactions energy: -67.346 where: short stacking energy: -29.074 Base-Backbone interact. energy: -0.000 local terms energy: -30.071828 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -4.393 flat angles C4'-P-C4' energy: -7.318 flat angles P-C4'-P energy: -2.686 tors. eta vs tors. theta energy: -7.618 Dist. restrs. and SS energy: -15.976 (S_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: 381 Temperature: 1.250000 Total energy: -120.080085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.080085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.480085 (E_RNA) where: Base-Base interactions energy: -64.927 where: short stacking energy: -27.518 Base-Backbone interact. energy: -0.177 local terms energy: -33.375926 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -7.274 flat angles P-C4'-P energy: -2.659 tors. eta vs tors. theta energy: -7.258 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -112.798640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.798640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.198640 (E_RNA) where: Base-Base interactions energy: -57.195 where: short stacking energy: -19.535 Base-Backbone interact. energy: -0.002 local terms energy: -34.002539 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -6.726 flat angles P-C4'-P energy: -4.861 tors. eta vs tors. theta energy: -5.007 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -112.890900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.890900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.051915 (E_RNA) where: Base-Base interactions energy: -64.197 where: short stacking energy: -30.098 Base-Backbone interact. energy: -0.001 local terms energy: -30.853931 where: bonds (distance) C4'-P energy: -7.452 bonds (distance) P-C4' energy: -6.216 flat angles C4'-P-C4' energy: -8.612 flat angles P-C4'-P energy: -3.156 tors. eta vs tors. theta energy: -5.418 Dist. restrs. and SS energy: -17.839 (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: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -128.002578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.002578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.402578 (E_RNA) where: Base-Base interactions energy: -71.823 where: short stacking energy: -32.171 Base-Backbone interact. energy: -0.865 local terms energy: -33.714456 where: bonds (distance) C4'-P energy: -6.541 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -7.987 flat angles P-C4'-P energy: -5.959 tors. eta vs tors. theta energy: -6.584 Dist. restrs. and SS energy: -21.600 (S_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: 382 Temperature: 0.950000 Total energy: -127.632523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.632523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.032523 (E_RNA) where: Base-Base interactions energy: -70.849 where: short stacking energy: -26.388 Base-Backbone interact. energy: -0.001 local terms energy: -35.182119 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -6.895 flat angles P-C4'-P energy: -4.238 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -125.915196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.915196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.315196 (E_RNA) where: Base-Base interactions energy: -69.739 where: short stacking energy: -31.229 Base-Backbone interact. energy: -0.020 local terms energy: -34.556721 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -7.195 flat angles P-C4'-P energy: -3.261 tors. eta vs tors. theta energy: -8.588 Dist. restrs. and SS energy: -21.600 (S_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: 382 Temperature: 1.050000 Total energy: -125.901582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.901582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.301582 (E_RNA) where: Base-Base interactions energy: -66.968 where: short stacking energy: -29.061 Base-Backbone interact. energy: -0.000 local terms energy: -37.333192 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.165 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: -9.160 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -121.451826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.451826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.851826 (E_RNA) where: Base-Base interactions energy: -65.443 where: short stacking energy: -28.396 Base-Backbone interact. energy: -0.000 local terms energy: -34.408527 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.086 flat angles P-C4'-P energy: -3.495 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -117.281203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.281203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.681203 (E_RNA) where: Base-Base interactions energy: -64.750 where: short stacking energy: -24.269 Base-Backbone interact. energy: 0.096 local terms energy: -31.027059 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -6.354 flat angles C4'-P-C4' energy: -7.196 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -4.321 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -118.780982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.780982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.180982 (E_RNA) where: Base-Base interactions energy: -71.020 where: short stacking energy: -29.240 Base-Backbone interact. energy: -0.001 local terms energy: -26.159941 where: bonds (distance) C4'-P energy: -3.568 bonds (distance) P-C4' energy: -7.262 flat angles C4'-P-C4' energy: -6.363 flat angles P-C4'-P energy: -1.874 tors. eta vs tors. theta energy: -7.092 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -116.386457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.386457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.786457 (E_RNA) where: Base-Base interactions energy: -63.167 where: short stacking energy: -28.665 Base-Backbone interact. energy: -0.001 local terms energy: -31.618453 where: bonds (distance) C4'-P energy: -6.876 bonds (distance) P-C4' energy: -6.191 flat angles C4'-P-C4' energy: -6.935 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -111.276964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.276964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.381875 (E_RNA) where: Base-Base interactions energy: -64.921 where: short stacking energy: -22.422 Base-Backbone interact. energy: -0.061 local terms energy: -28.399434 where: bonds (distance) C4'-P energy: -6.620 bonds (distance) P-C4' energy: -6.166 flat angles C4'-P-C4' energy: -8.292 flat angles P-C4'-P energy: -2.776 tors. eta vs tors. theta energy: -4.546 Dist. restrs. and SS energy: -17.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -110.203105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.203105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.603105 (E_RNA) where: Base-Base interactions energy: -58.184 where: short stacking energy: -21.076 Base-Backbone interact. energy: -0.001 local terms energy: -30.418114 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -6.173 flat angles P-C4'-P energy: -5.026 tors. eta vs tors. theta energy: -5.578 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -129.664097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.664097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.064097 (E_RNA) where: Base-Base interactions energy: -74.793 where: short stacking energy: -32.023 Base-Backbone interact. energy: -0.150 local terms energy: -33.121299 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -6.211 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -127.059584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.059584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.459584 (E_RNA) where: Base-Base interactions energy: -70.105 where: short stacking energy: -32.014 Base-Backbone interact. energy: -0.000 local terms energy: -35.354424 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -8.529 flat angles P-C4'-P energy: -4.398 tors. eta vs tors. theta energy: -7.066 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -124.141294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.141294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.369839 (E_RNA) where: Base-Base interactions energy: -72.185 where: short stacking energy: -21.185 Base-Backbone interact. energy: -0.005 local terms energy: -32.179695 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -8.239 flat angles P-C4'-P energy: -5.154 tors. eta vs tors. theta energy: -2.409 Dist. restrs. and SS energy: -19.771 (S_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: 383 Temperature: 1.050000 Total energy: -119.084167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.084167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.484167 (E_RNA) where: Base-Base interactions energy: -67.081 where: short stacking energy: -28.538 Base-Backbone interact. energy: -0.003 local terms energy: -30.400720 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -7.599 flat angles P-C4'-P energy: -0.764 tors. eta vs tors. theta energy: -6.060 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -120.993487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.993487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.228461 (E_RNA) where: Base-Base interactions energy: -65.797 where: short stacking energy: -25.193 Base-Backbone interact. energy: -0.006 local terms energy: -35.425118 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -7.326 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -6.073 Dist. restrs. and SS energy: -19.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -121.735080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.735080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.940583 (E_RNA) where: Base-Base interactions energy: -70.609 where: short stacking energy: -32.757 Base-Backbone interact. energy: -1.053 local terms energy: -30.278878 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -6.548 flat angles C4'-P-C4' energy: -5.064 flat angles P-C4'-P energy: -3.689 tors. eta vs tors. theta energy: -8.058 Dist. restrs. and SS energy: -19.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -117.367622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.367622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.547911 (E_RNA) where: Base-Base interactions energy: -66.764 where: short stacking energy: -34.908 Base-Backbone interact. energy: -0.003 local terms energy: -32.780353 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -5.695 flat angles P-C4'-P energy: -1.735 tors. eta vs tors. theta energy: -7.436 Dist. restrs. and SS energy: -17.820 (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: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -114.882309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.882309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.282309 (E_RNA) where: Base-Base interactions energy: -65.286 where: short stacking energy: -24.382 Base-Backbone interact. energy: -0.000 local terms energy: -27.996259 where: bonds (distance) C4'-P energy: -7.162 bonds (distance) P-C4' energy: -7.727 flat angles C4'-P-C4' energy: -5.573 flat angles P-C4'-P energy: -1.493 tors. eta vs tors. theta energy: -6.041 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -118.185569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.185569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.493185 (E_RNA) where: Base-Base interactions energy: -65.245 where: short stacking energy: -18.957 Base-Backbone interact. energy: -0.161 local terms energy: -33.087174 where: bonds (distance) C4'-P energy: -5.703 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.059 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: -19.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -104.731329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.731329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.233739 (E_RNA) where: Base-Base interactions energy: -51.879 where: short stacking energy: -24.934 Base-Backbone interact. energy: -0.000 local terms energy: -33.354322 where: bonds (distance) C4'-P energy: -6.743 bonds (distance) P-C4' energy: -6.256 flat angles C4'-P-C4' energy: -7.405 flat angles P-C4'-P energy: -4.922 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: -19.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -129.104531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.104531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.504531 (E_RNA) where: Base-Base interactions energy: -71.606 where: short stacking energy: -33.086 Base-Backbone interact. energy: -0.140 local terms energy: -35.758511 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.757 flat angles C4'-P-C4' energy: -7.157 flat angles P-C4'-P energy: -4.347 tors. eta vs tors. theta energy: -7.986 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -128.657192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.657192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.057192 (E_RNA) where: Base-Base interactions energy: -79.250 where: short stacking energy: -20.995 Base-Backbone interact. energy: 0.262 local terms energy: -28.069739 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -6.133 flat angles P-C4'-P energy: -4.633 tors. eta vs tors. theta energy: -2.892 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -127.575308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.575308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.975308 (E_RNA) where: Base-Base interactions energy: -72.927 where: short stacking energy: -30.170 Base-Backbone interact. energy: -0.002 local terms energy: -33.046604 where: bonds (distance) C4'-P energy: -6.279 bonds (distance) P-C4' energy: -6.321 flat angles C4'-P-C4' energy: -6.263 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: -8.695 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -121.668667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.668667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.068667 (E_RNA) where: Base-Base interactions energy: -68.249 where: short stacking energy: -29.258 Base-Backbone interact. energy: -1.055 local terms energy: -30.765524 where: bonds (distance) C4'-P energy: -5.200 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -7.042 flat angles P-C4'-P energy: -4.420 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: -21.600 (S_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: 384 Temperature: 1.100000 Total energy: -122.718287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.718287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.118287 (E_RNA) where: Base-Base interactions energy: -67.090 where: short stacking energy: -24.694 Base-Backbone interact. energy: -0.041 local terms energy: -33.986627 where: bonds (distance) C4'-P energy: -7.215 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.705 flat angles P-C4'-P energy: -3.955 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -115.821117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.821117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.221117 (E_RNA) where: Base-Base interactions energy: -66.704 where: short stacking energy: -22.623 Base-Backbone interact. energy: -0.001 local terms energy: -27.516282 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -5.304 flat angles P-C4'-P energy: -2.803 tors. eta vs tors. theta energy: -5.080 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -118.711206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.711206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.224052 (E_RNA) where: Base-Base interactions energy: -64.983 where: short stacking energy: -32.568 Base-Backbone interact. energy: 0.111 local terms energy: -36.351881 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -5.078 flat angles C4'-P-C4' energy: -7.946 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -9.287 Dist. restrs. and SS energy: -17.487 (S_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: 384 Temperature: 1.250000 Total energy: -116.130302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.130302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.530302 (E_RNA) where: Base-Base interactions energy: -65.468 where: short stacking energy: -25.100 Base-Backbone interact. energy: -0.000 local terms energy: -29.061850 where: bonds (distance) C4'-P energy: -3.473 bonds (distance) P-C4' energy: -8.812 flat angles C4'-P-C4' energy: -7.185 flat angles P-C4'-P energy: -2.117 tors. eta vs tors. theta energy: -7.475 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -111.878207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.878207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.278207 (E_RNA) where: Base-Base interactions energy: -59.136 where: short stacking energy: -20.313 Base-Backbone interact. energy: -0.050 local terms energy: -31.092843 where: bonds (distance) C4'-P energy: -4.434 bonds (distance) P-C4' energy: -8.796 flat angles C4'-P-C4' energy: -7.089 flat angles P-C4'-P energy: -3.528 tors. eta vs tors. theta energy: -7.246 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -108.734160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.734160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.996138 (E_RNA) where: Base-Base interactions energy: -59.908 where: short stacking energy: -23.282 Base-Backbone interact. energy: -0.494 local terms energy: -28.594824 where: bonds (distance) C4'-P energy: -5.083 bonds (distance) P-C4' energy: -8.087 flat angles C4'-P-C4' energy: -7.159 flat angles P-C4'-P energy: -2.912 tors. eta vs tors. theta energy: -5.354 Dist. restrs. and SS energy: -19.738 (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: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -125.303840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.303840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.703840 (E_RNA) where: Base-Base interactions energy: -70.429 where: short stacking energy: -32.278 Base-Backbone interact. energy: -0.000 local terms energy: -33.274338 where: bonds (distance) C4'-P energy: -6.586 bonds (distance) P-C4' energy: -8.051 flat angles C4'-P-C4' energy: -7.335 flat angles P-C4'-P energy: -2.198 tors. eta vs tors. theta energy: -9.104 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -123.318660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.318660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.718660 (E_RNA) where: Base-Base interactions energy: -69.542 where: short stacking energy: -32.986 Base-Backbone interact. energy: -0.000 local terms energy: -32.176999 where: bonds (distance) C4'-P energy: -6.176 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -7.005 flat angles P-C4'-P energy: -3.437 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -119.849613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.849613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.211795 (E_RNA) where: Base-Base interactions energy: -77.810 where: short stacking energy: -23.123 Base-Backbone interact. energy: -0.043 local terms energy: -26.358504 where: bonds (distance) C4'-P energy: -8.308 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -4.472 flat angles P-C4'-P energy: -5.364 tors. eta vs tors. theta energy: -0.917 Dist. restrs. and SS energy: -15.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -124.271631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.271631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.671631 (E_RNA) where: Base-Base interactions energy: -66.149 where: short stacking energy: -30.241 Base-Backbone interact. energy: -0.092 local terms energy: -36.430698 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.035 flat angles C4'-P-C4' energy: -4.274 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -9.255 Dist. restrs. and SS energy: -21.600 (S_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: 385 Temperature: 1.100000 Total energy: -127.492947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.492947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.892947 (E_RNA) where: Base-Base interactions energy: -72.161 where: short stacking energy: -32.075 Base-Backbone interact. energy: -0.550 local terms energy: -33.181410 where: bonds (distance) C4'-P energy: -4.947 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -8.443 flat angles P-C4'-P energy: -3.877 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -118.353385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.353385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.565556 (E_RNA) where: Base-Base interactions energy: -65.858 where: short stacking energy: -30.582 Base-Backbone interact. energy: -0.000 local terms energy: -32.707559 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -6.974 flat angles C4'-P-C4' energy: -7.478 flat angles P-C4'-P energy: -1.613 tors. eta vs tors. theta energy: -8.123 Dist. restrs. and SS energy: -19.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -117.795849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.795849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.122746 (E_RNA) where: Base-Base interactions energy: -68.593 where: short stacking energy: -31.218 Base-Backbone interact. energy: -0.000 local terms energy: -31.529438 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.583 flat angles P-C4'-P energy: -2.498 tors. eta vs tors. theta energy: -7.159 Dist. restrs. and SS energy: -17.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -117.873668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.873668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.237007 (E_RNA) where: Base-Base interactions energy: -66.835 where: short stacking energy: -34.207 Base-Backbone interact. energy: -0.000 local terms energy: -31.402193 where: bonds (distance) C4'-P energy: -6.143 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -7.601 flat angles P-C4'-P energy: -3.043 tors. eta vs tors. theta energy: -7.052 Dist. restrs. and SS energy: -19.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -112.443854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.443854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.843854 (E_RNA) where: Base-Base interactions energy: -61.396 where: short stacking energy: -23.485 Base-Backbone interact. energy: -0.000 local terms energy: -29.447470 where: bonds (distance) C4'-P energy: -7.948 bonds (distance) P-C4' energy: -3.938 flat angles C4'-P-C4' energy: -7.130 flat angles P-C4'-P energy: -4.427 tors. eta vs tors. theta energy: -6.005 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -109.186569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.186569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.586569 (E_RNA) where: Base-Base interactions energy: -60.522 where: short stacking energy: -25.258 Base-Backbone interact. energy: -0.003 local terms energy: -27.061392 where: bonds (distance) C4'-P energy: -2.243 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -9.148 flat angles P-C4'-P energy: -1.526 tors. eta vs tors. theta energy: -7.022 Dist. restrs. and SS energy: -21.600 (S_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: 386 Temperature: 0.900000 Total energy: -122.771346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.771346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.290661 (E_RNA) where: Base-Base interactions energy: -70.652 where: short stacking energy: -25.705 Base-Backbone interact. energy: -0.173 local terms energy: -34.465255 where: bonds (distance) C4'-P energy: -7.811 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.449 flat angles P-C4'-P energy: -0.986 tors. eta vs tors. theta energy: -8.638 Dist. restrs. and SS energy: -17.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -123.811650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.811650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.365170 (E_RNA) where: Base-Base interactions energy: -70.162 where: short stacking energy: -33.673 Base-Backbone interact. energy: -0.399 local terms energy: -35.803776 where: bonds (distance) C4'-P energy: -6.051 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -7.559 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -7.951 Dist. restrs. and SS energy: -17.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -121.054589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.054589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.454589 (E_RNA) where: Base-Base interactions energy: -70.186 where: short stacking energy: -23.756 Base-Backbone interact. energy: -0.186 local terms energy: -29.082470 where: bonds (distance) C4'-P energy: -6.852 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -6.482 flat angles P-C4'-P energy: -2.715 tors. eta vs tors. theta energy: -5.342 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -122.918468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.918468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.318468 (E_RNA) where: Base-Base interactions energy: -67.805 where: short stacking energy: -28.068 Base-Backbone interact. energy: -0.001 local terms energy: -33.512827 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.956 flat angles P-C4'-P energy: -3.915 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: -21.600 (S_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: 386 Temperature: 1.100000 Total energy: -121.977521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.977521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.377521 (E_RNA) where: Base-Base interactions energy: -62.807 where: short stacking energy: -24.916 Base-Backbone interact. energy: -0.001 local terms energy: -37.570005 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -9.804 flat angles C4'-P-C4' energy: -5.484 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -8.797 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -121.492859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.492859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.892859 (E_RNA) where: Base-Base interactions energy: -66.457 where: short stacking energy: -28.022 Base-Backbone interact. energy: 0.178 local terms energy: -33.613691 where: bonds (distance) C4'-P energy: -6.172 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -5.487 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -7.319 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -122.061301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.061301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.281120 (E_RNA) where: Base-Base interactions energy: -66.642 where: short stacking energy: -29.616 Base-Backbone interact. energy: -0.006 local terms energy: -35.633364 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.248 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -6.489 Dist. restrs. and SS energy: -19.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -115.662263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.662263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.986993 (E_RNA) where: Base-Base interactions energy: -66.985 where: short stacking energy: -29.787 Base-Backbone interact. energy: -0.005 local terms energy: -28.997135 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -6.819 flat angles C4'-P-C4' energy: -7.446 flat angles P-C4'-P energy: -3.747 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: -19.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -104.367127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.367127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.684881 (E_RNA) where: Base-Base interactions energy: -58.725 where: short stacking energy: -25.654 Base-Backbone interact. energy: -0.035 local terms energy: -25.924704 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -7.764 flat angles C4'-P-C4' energy: -6.899 flat angles P-C4'-P energy: -2.967 tors. eta vs tors. theta energy: -0.334 Dist. restrs. and SS energy: -19.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -109.770810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.770810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.450161 (E_RNA) where: Base-Base interactions energy: -64.291 where: short stacking energy: -26.178 Base-Backbone interact. energy: -0.053 local terms energy: -30.106109 where: bonds (distance) C4'-P energy: -5.821 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -8.191 flat angles P-C4'-P energy: -3.665 tors. eta vs tors. theta energy: -4.176 Dist. restrs. and SS energy: -15.321 (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: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -126.462561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.462561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.862561 (E_RNA) where: Base-Base interactions energy: -66.656 where: short stacking energy: -29.067 Base-Backbone interact. energy: -0.000 local terms energy: -38.206853 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -9.028 flat angles C4'-P-C4' energy: -8.692 flat angles P-C4'-P energy: -4.273 tors. eta vs tors. theta energy: -8.796 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -129.432919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.432919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.832919 (E_RNA) where: Base-Base interactions energy: -71.339 where: short stacking energy: -25.937 Base-Backbone interact. energy: -0.846 local terms energy: -35.648787 where: bonds (distance) C4'-P energy: -6.860 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -8.911 flat angles P-C4'-P energy: -4.314 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -123.572254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.572254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.972254 (E_RNA) where: Base-Base interactions energy: -69.137 where: short stacking energy: -28.273 Base-Backbone interact. energy: -0.263 local terms energy: -32.572971 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -7.428 flat angles P-C4'-P energy: -1.974 tors. eta vs tors. theta energy: -7.184 Dist. restrs. and SS energy: -21.600 (S_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: 387 Temperature: 1.050000 Total energy: -126.370538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.370538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.770538 (E_RNA) where: Base-Base interactions energy: -69.720 where: short stacking energy: -31.446 Base-Backbone interact. energy: -0.378 local terms energy: -34.671961 where: bonds (distance) C4'-P energy: -5.709 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -8.540 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -6.434 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -123.336688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.336688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.736688 (E_RNA) where: Base-Base interactions energy: -70.272 where: short stacking energy: -24.196 Base-Backbone interact. energy: -0.483 local terms energy: -30.981517 where: bonds (distance) C4'-P energy: -7.345 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -4.492 flat angles P-C4'-P energy: -1.391 tors. eta vs tors. theta energy: -8.198 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -124.904814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.904814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.304814 (E_RNA) where: Base-Base interactions energy: -71.279 where: short stacking energy: -24.831 Base-Backbone interact. energy: -0.180 local terms energy: -31.845328 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -6.353 flat angles C4'-P-C4' energy: -7.468 flat angles P-C4'-P energy: -4.494 tors. eta vs tors. theta energy: -5.631 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -115.912735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.912735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.312735 (E_RNA) where: Base-Base interactions energy: -68.558 where: short stacking energy: -31.256 Base-Backbone interact. energy: -1.317 local terms energy: -24.437714 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -5.666 flat angles P-C4'-P energy: 1.808 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -109.180936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.180936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.342171 (E_RNA) where: Base-Base interactions energy: -65.942 where: short stacking energy: -33.473 Base-Backbone interact. energy: 0.642 local terms energy: -26.042334 where: bonds (distance) C4'-P energy: -5.531 bonds (distance) P-C4' energy: -6.346 flat angles C4'-P-C4' energy: -3.756 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -4.114 Dist. restrs. and SS energy: -17.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -116.566721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.566721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.798881 (E_RNA) where: Base-Base interactions energy: -62.669 where: short stacking energy: -23.473 Base-Backbone interact. energy: -0.240 local terms energy: -33.890039 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -7.572 flat angles C4'-P-C4' energy: -7.104 flat angles P-C4'-P energy: -5.599 tors. eta vs tors. theta energy: -6.304 Dist. restrs. and SS energy: -19.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -102.815240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.815240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.215240 (E_RNA) where: Base-Base interactions energy: -58.820 where: short stacking energy: -25.177 Base-Backbone interact. energy: -0.002 local terms energy: -22.393480 where: bonds (distance) C4'-P energy: -5.866 bonds (distance) P-C4' energy: -4.614 flat angles C4'-P-C4' energy: -1.769 flat angles P-C4'-P energy: -5.269 tors. eta vs tors. theta energy: -4.876 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -128.914933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.914933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.314933 (E_RNA) where: Base-Base interactions energy: -73.813 where: short stacking energy: -29.981 Base-Backbone interact. energy: -0.001 local terms energy: -33.501015 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -6.593 flat angles P-C4'-P energy: -1.935 tors. eta vs tors. theta energy: -8.858 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -116.327955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.327955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.337367 (E_RNA) where: Base-Base interactions energy: -80.045 where: short stacking energy: -24.388 Base-Backbone interact. energy: -0.220 local terms energy: -23.072008 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: 2.138 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -3.163 Dist. restrs. and SS energy: -12.991 (S_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: 388 Temperature: 1.000000 Total energy: -126.654131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.654131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.863315 (E_RNA) where: Base-Base interactions energy: -69.869 where: short stacking energy: -28.179 Base-Backbone interact. energy: -0.766 local terms energy: -36.228388 where: bonds (distance) C4'-P energy: -7.969 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.788 flat angles P-C4'-P energy: -4.592 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: -19.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -124.238526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.238526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.638526 (E_RNA) where: Base-Base interactions energy: -67.740 where: short stacking energy: -31.632 Base-Backbone interact. energy: -0.169 local terms energy: -34.730170 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -7.423 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: -7.068 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -121.723376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.723376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.123376 (E_RNA) where: Base-Base interactions energy: -66.881 where: short stacking energy: -29.946 Base-Backbone interact. energy: -0.000 local terms energy: -33.242502 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -5.177 flat angles C4'-P-C4' energy: -7.567 flat angles P-C4'-P energy: -5.509 tors. eta vs tors. theta energy: -7.038 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -121.979749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.979749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.379749 (E_RNA) where: Base-Base interactions energy: -72.750 where: short stacking energy: -27.364 Base-Backbone interact. energy: 1.480 local terms energy: -29.109108 where: bonds (distance) C4'-P energy: -6.330 bonds (distance) P-C4' energy: -7.498 flat angles C4'-P-C4' energy: -6.482 flat angles P-C4'-P energy: -3.673 tors. eta vs tors. theta energy: -5.127 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -115.024184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.024184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.594296 (E_RNA) where: Base-Base interactions energy: -59.904 where: short stacking energy: -29.599 Base-Backbone interact. energy: -0.000 local terms energy: -35.690017 where: bonds (distance) C4'-P energy: -6.943 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.053 flat angles P-C4'-P energy: -4.751 tors. eta vs tors. theta energy: -7.595 Dist. restrs. and SS energy: -19.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -113.677053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.677053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.077053 (E_RNA) where: Base-Base interactions energy: -61.276 where: short stacking energy: -29.729 Base-Backbone interact. energy: -0.637 local terms energy: -30.163963 where: bonds (distance) C4'-P energy: -4.922 bonds (distance) P-C4' energy: -7.625 flat angles C4'-P-C4' energy: -6.096 flat angles P-C4'-P energy: -5.075 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -106.833425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.833425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.354774 (E_RNA) where: Base-Base interactions energy: -60.688 where: short stacking energy: -26.918 Base-Backbone interact. energy: -0.000 local terms energy: -26.666208 where: bonds (distance) C4'-P energy: -7.012 bonds (distance) P-C4' energy: -2.706 flat angles C4'-P-C4' energy: -8.549 flat angles P-C4'-P energy: -4.019 tors. eta vs tors. theta energy: -4.381 Dist. restrs. and SS energy: -19.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -111.351544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.351544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.564331 (E_RNA) where: Base-Base interactions energy: -62.624 where: short stacking energy: -24.617 Base-Backbone interact. energy: -0.176 local terms energy: -28.763833 where: bonds (distance) C4'-P energy: -5.307 bonds (distance) P-C4' energy: -7.153 flat angles C4'-P-C4' energy: -7.264 flat angles P-C4'-P energy: -3.887 tors. eta vs tors. theta energy: -5.153 Dist. restrs. and SS energy: -19.787 (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: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -129.466635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.466635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.866635 (E_RNA) where: Base-Base interactions energy: -70.460 where: short stacking energy: -30.491 Base-Backbone interact. energy: -0.042 local terms energy: -37.364931 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -8.812 flat angles C4'-P-C4' energy: -7.856 flat angles P-C4'-P energy: -4.695 tors. eta vs tors. theta energy: -7.304 Dist. restrs. and SS energy: -21.600 (S_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: 389 Temperature: 0.950000 Total energy: -127.199794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.199794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.599794 (E_RNA) where: Base-Base interactions energy: -67.766 where: short stacking energy: -33.223 Base-Backbone interact. energy: -0.912 local terms energy: -36.921692 where: bonds (distance) C4'-P energy: -6.342 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -7.357 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -8.734 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -121.120196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.120196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.000668 (E_RNA) where: Base-Base interactions energy: -76.284 where: short stacking energy: -20.586 Base-Backbone interact. energy: -0.523 local terms energy: -31.193590 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -7.422 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -3.609 Dist. restrs. and SS energy: -13.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -120.360077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.360077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.760077 (E_RNA) where: Base-Base interactions energy: -69.412 where: short stacking energy: -31.771 Base-Backbone interact. energy: -0.000 local terms energy: -29.347808 where: bonds (distance) C4'-P energy: -7.435 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -5.189 flat angles P-C4'-P energy: -4.612 tors. eta vs tors. theta energy: -4.202 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -124.468199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.468199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.868199 (E_RNA) where: Base-Base interactions energy: -64.952 where: short stacking energy: -25.938 Base-Backbone interact. energy: -0.860 local terms energy: -37.055915 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -7.023 flat angles C4'-P-C4' energy: -8.694 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -124.850217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.850217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.082477 (E_RNA) where: Base-Base interactions energy: -71.237 where: short stacking energy: -32.054 Base-Backbone interact. energy: -0.000 local terms energy: -33.845667 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -7.254 flat angles P-C4'-P energy: -2.973 tors. eta vs tors. theta energy: -8.279 Dist. restrs. and SS energy: -19.768 (S_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: 389 Temperature: 1.200000 Total energy: -118.235700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.235700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.635700 (E_RNA) where: Base-Base interactions energy: -67.131 where: short stacking energy: -26.230 Base-Backbone interact. energy: 0.380 local terms energy: -29.884315 where: bonds (distance) C4'-P energy: -4.322 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -8.021 flat angles P-C4'-P energy: -2.280 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: -21.600 (S_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: 389 Temperature: 1.250000 Total energy: -102.164683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.164683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.501103 (E_RNA) where: Base-Base interactions energy: -52.432 where: short stacking energy: -19.751 Base-Backbone interact. energy: -0.013 local terms energy: -30.056953 where: bonds (distance) C4'-P energy: -5.332 bonds (distance) P-C4' energy: -7.044 flat angles C4'-P-C4' energy: -7.113 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -4.500 Dist. restrs. and SS energy: -19.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -114.521487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.521487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.921487 (E_RNA) where: Base-Base interactions energy: -64.569 where: short stacking energy: -24.879 Base-Backbone interact. energy: -0.006 local terms energy: -28.346918 where: bonds (distance) C4'-P energy: -6.056 bonds (distance) P-C4' energy: -5.311 flat angles C4'-P-C4' energy: -5.380 flat angles P-C4'-P energy: -3.968 tors. eta vs tors. theta energy: -7.632 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -113.199370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.199370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.252293 (E_RNA) where: Base-Base interactions energy: -66.161 where: short stacking energy: -33.379 Base-Backbone interact. energy: 0.990 local terms energy: -31.081236 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -8.322 flat angles P-C4'-P energy: -1.373 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: -16.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -127.426958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.426958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.826958 (E_RNA) where: Base-Base interactions energy: -72.878 where: short stacking energy: -31.335 Base-Backbone interact. energy: -0.450 local terms energy: -32.499267 where: bonds (distance) C4'-P energy: -5.642 bonds (distance) P-C4' energy: -5.173 flat angles C4'-P-C4' energy: -7.497 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -7.102 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -123.317934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.317934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.548044 (E_RNA) where: Base-Base interactions energy: -66.602 where: short stacking energy: -29.163 Base-Backbone interact. energy: -0.001 local terms energy: -36.944879 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -7.584 flat angles C4'-P-C4' energy: -8.263 flat angles P-C4'-P energy: -3.495 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: -19.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -125.176326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.176326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.381012 (E_RNA) where: Base-Base interactions energy: -71.357 where: short stacking energy: -30.768 Base-Backbone interact. energy: -0.399 local terms energy: -33.624703 where: bonds (distance) C4'-P energy: -5.360 bonds (distance) P-C4' energy: -8.605 flat angles C4'-P-C4' energy: -7.421 flat angles P-C4'-P energy: -4.672 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: -19.795 (S_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: 390 Temperature: 1.050000 Total energy: -125.095146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.095146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.495146 (E_RNA) where: Base-Base interactions energy: -74.368 where: short stacking energy: -20.736 Base-Backbone interact. energy: -0.274 local terms energy: -28.853463 where: bonds (distance) C4'-P energy: -6.914 bonds (distance) P-C4' energy: -6.911 flat angles C4'-P-C4' energy: -6.738 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -2.407 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -117.165408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.165408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.565408 (E_RNA) where: Base-Base interactions energy: -67.757 where: short stacking energy: -21.581 Base-Backbone interact. energy: -0.202 local terms energy: -27.606385 where: bonds (distance) C4'-P energy: -5.651 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -7.737 flat angles P-C4'-P energy: -3.319 tors. eta vs tors. theta energy: -1.582 Dist. restrs. and SS energy: -21.600 (S_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: 390 Temperature: 1.150000 Total energy: -119.412732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.412732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.623012 (E_RNA) where: Base-Base interactions energy: -68.544 where: short stacking energy: -24.890 Base-Backbone interact. energy: -0.001 local terms energy: -31.078154 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -6.817 flat angles C4'-P-C4' energy: -5.885 flat angles P-C4'-P energy: -4.817 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: -19.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -113.063727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.063727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.584374 (E_RNA) where: Base-Base interactions energy: -65.244 where: short stacking energy: -14.500 Base-Backbone interact. energy: -0.072 local terms energy: -28.268183 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -6.949 flat angles C4'-P-C4' energy: -8.177 flat angles P-C4'-P energy: -5.096 tors. eta vs tors. theta energy: 0.395 Dist. restrs. and SS energy: -19.479 (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: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -105.052994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.052994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.452994 (E_RNA) where: Base-Base interactions energy: -57.466 where: short stacking energy: -16.155 Base-Backbone interact. energy: -0.246 local terms energy: -25.740655 where: bonds (distance) C4'-P energy: -5.555 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -8.018 flat angles P-C4'-P energy: -2.834 tors. eta vs tors. theta energy: -0.533 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -117.980747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.980747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.380747 (E_RNA) where: Base-Base interactions energy: -63.959 where: short stacking energy: -25.467 Base-Backbone interact. energy: -0.873 local terms energy: -31.547972 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -4.904 flat angles C4'-P-C4' energy: -6.242 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -6.797 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -112.783346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.783346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.183346 (E_RNA) where: Base-Base interactions energy: -63.815 where: short stacking energy: -29.750 Base-Backbone interact. energy: -0.164 local terms energy: -27.203999 where: bonds (distance) C4'-P energy: -5.548 bonds (distance) P-C4' energy: -7.112 flat angles C4'-P-C4' energy: -5.983 flat angles P-C4'-P energy: -3.523 tors. eta vs tors. theta energy: -5.039 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -132.257698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.257698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.657698 (E_RNA) where: Base-Base interactions energy: -72.355 where: short stacking energy: -32.855 Base-Backbone interact. energy: -0.001 local terms energy: -38.301673 where: bonds (distance) C4'-P energy: -7.013 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -8.854 flat angles P-C4'-P energy: -5.384 tors. eta vs tors. theta energy: -8.772 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -125.968342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.968342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.368342 (E_RNA) where: Base-Base interactions energy: -68.553 where: short stacking energy: -32.337 Base-Backbone interact. energy: -0.001 local terms energy: -35.814209 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.470 flat angles P-C4'-P energy: -4.564 tors. eta vs tors. theta energy: -7.152 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -126.151536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.151536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.551536 (E_RNA) where: Base-Base interactions energy: -75.401 where: short stacking energy: -19.753 Base-Backbone interact. energy: -0.002 local terms energy: -29.149026 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -3.582 flat angles C4'-P-C4' energy: -9.267 flat angles P-C4'-P energy: -4.329 tors. eta vs tors. theta energy: -3.451 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -126.255621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.255621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.655621 (E_RNA) where: Base-Base interactions energy: -67.119 where: short stacking energy: -30.870 Base-Backbone interact. energy: -0.000 local terms energy: -37.536412 where: bonds (distance) C4'-P energy: -7.046 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.006 flat angles P-C4'-P energy: -5.782 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: -21.600 (S_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: 391 Temperature: 1.100000 Total energy: -119.494144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.494144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.718041 (E_RNA) where: Base-Base interactions energy: -75.378 where: short stacking energy: -24.709 Base-Backbone interact. energy: -0.109 local terms energy: -26.230405 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -7.496 flat angles C4'-P-C4' energy: -2.634 flat angles P-C4'-P energy: -3.801 tors. eta vs tors. theta energy: -4.028 Dist. restrs. and SS energy: -17.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -115.199472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.199472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.560066 (E_RNA) where: Base-Base interactions energy: -72.063 where: short stacking energy: -20.772 Base-Backbone interact. energy: 0.139 local terms energy: -23.636124 where: bonds (distance) C4'-P energy: -4.951 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -7.093 flat angles P-C4'-P energy: -2.928 tors. eta vs tors. theta energy: -0.049 Dist. restrs. and SS energy: -19.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -120.527272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.527272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.927272 (E_RNA) where: Base-Base interactions energy: -69.844 where: short stacking energy: -29.444 Base-Backbone interact. energy: -0.000 local terms energy: -29.082478 where: bonds (distance) C4'-P energy: -5.576 bonds (distance) P-C4' energy: -7.174 flat angles C4'-P-C4' energy: -5.838 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -5.199 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -115.589308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.589308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.989308 (E_RNA) where: Base-Base interactions energy: -61.326 where: short stacking energy: -26.110 Base-Backbone interact. energy: -0.002 local terms energy: -32.661696 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -6.548 flat angles P-C4'-P energy: -2.679 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -113.659470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.659470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.059470 (E_RNA) where: Base-Base interactions energy: -61.410 where: short stacking energy: -22.363 Base-Backbone interact. energy: -0.006 local terms energy: -30.643240 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -4.435 flat angles C4'-P-C4' energy: -5.817 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -5.942 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -117.836843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.836843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.236843 (E_RNA) where: Base-Base interactions energy: -65.075 where: short stacking energy: -30.024 Base-Backbone interact. energy: -0.002 local terms energy: -31.159482 where: bonds (distance) C4'-P energy: -6.015 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -6.656 flat angles P-C4'-P energy: -4.368 tors. eta vs tors. theta energy: -5.466 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -129.076730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.076730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.309207 (E_RNA) where: Base-Base interactions energy: -71.565 where: short stacking energy: -31.523 Base-Backbone interact. energy: -0.156 local terms energy: -37.588681 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -7.076 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: -8.155 Dist. restrs. and SS energy: -19.768 (S_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: 392 Temperature: 0.950000 Total energy: -125.516390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.516390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.916390 (E_RNA) where: Base-Base interactions energy: -67.080 where: short stacking energy: -29.036 Base-Backbone interact. energy: -0.006 local terms energy: -36.829760 where: bonds (distance) C4'-P energy: -8.407 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -8.763 flat angles P-C4'-P energy: -4.354 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -128.670205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.670205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.070205 (E_RNA) where: Base-Base interactions energy: -69.651 where: short stacking energy: -35.072 Base-Backbone interact. energy: -0.907 local terms energy: -36.512507 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -8.971 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -7.271 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -123.368975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.368975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.768975 (E_RNA) where: Base-Base interactions energy: -68.925 where: short stacking energy: -36.035 Base-Backbone interact. energy: -0.000 local terms energy: -32.844180 where: bonds (distance) C4'-P energy: -7.107 bonds (distance) P-C4' energy: -8.287 flat angles C4'-P-C4' energy: -7.252 flat angles P-C4'-P energy: -3.237 tors. eta vs tors. theta energy: -6.961 Dist. restrs. and SS energy: -21.600 (S_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: 392 Temperature: 1.100000 Total energy: -117.985182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.985182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.385182 (E_RNA) where: Base-Base interactions energy: -64.718 where: short stacking energy: -31.700 Base-Backbone interact. energy: -0.000 local terms energy: -31.666499 where: bonds (distance) C4'-P energy: -5.324 bonds (distance) P-C4' energy: -5.256 flat angles C4'-P-C4' energy: -8.690 flat angles P-C4'-P energy: -4.706 tors. eta vs tors. theta energy: -7.691 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -111.771945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.771945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.122174 (E_RNA) where: Base-Base interactions energy: -61.515 where: short stacking energy: -21.070 Base-Backbone interact. energy: -0.018 local terms energy: -30.589466 where: bonds (distance) C4'-P energy: -6.591 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -9.026 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -0.335 Dist. restrs. and SS energy: -19.650 (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: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -117.151023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.151023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.551023 (E_RNA) where: Base-Base interactions energy: -69.659 where: short stacking energy: -30.185 Base-Backbone interact. energy: -0.001 local terms energy: -25.890781 where: bonds (distance) C4'-P energy: -5.170 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -5.510 flat angles P-C4'-P energy: -1.420 tors. eta vs tors. theta energy: -6.243 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -115.560445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.560445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.960445 (E_RNA) where: Base-Base interactions energy: -65.338 where: short stacking energy: -22.661 Base-Backbone interact. energy: -0.574 local terms energy: -28.048304 where: bonds (distance) C4'-P energy: -6.773 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -2.317 flat angles P-C4'-P energy: -3.085 tors. eta vs tors. theta energy: -6.765 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -116.278369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.278369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.484950 (E_RNA) where: Base-Base interactions energy: -64.438 where: short stacking energy: -31.073 Base-Backbone interact. energy: -0.013 local terms energy: -32.033803 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -6.382 flat angles C4'-P-C4' energy: -7.871 flat angles P-C4'-P energy: -3.303 tors. eta vs tors. theta energy: -6.658 Dist. restrs. and SS energy: -19.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -119.118482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.118482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.518482 (E_RNA) where: Base-Base interactions energy: -65.824 where: short stacking energy: -30.998 Base-Backbone interact. energy: -1.054 local terms energy: -30.640816 where: bonds (distance) C4'-P energy: -6.219 bonds (distance) P-C4' energy: -3.480 flat angles C4'-P-C4' energy: -7.403 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -132.722460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.722460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.122460 (E_RNA) where: Base-Base interactions energy: -72.240 where: short stacking energy: -30.272 Base-Backbone interact. energy: -0.358 local terms energy: -38.524842 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.568 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -126.578114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.578114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.978114 (E_RNA) where: Base-Base interactions energy: -68.292 where: short stacking energy: -31.678 Base-Backbone interact. energy: -0.013 local terms energy: -36.673090 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -6.843 flat angles C4'-P-C4' energy: -8.506 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -8.364 Dist. restrs. and SS energy: -21.600 (S_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: 393 Temperature: 1.000000 Total energy: -121.736189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.736189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.136189 (E_RNA) where: Base-Base interactions energy: -69.410 where: short stacking energy: -30.787 Base-Backbone interact. energy: -0.001 local terms energy: -30.725271 where: bonds (distance) C4'-P energy: -6.130 bonds (distance) P-C4' energy: -7.907 flat angles C4'-P-C4' energy: -5.847 flat angles P-C4'-P energy: -2.353 tors. eta vs tors. theta energy: -8.489 Dist. restrs. and SS energy: -21.600 (S_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: 393 Temperature: 1.050000 Total energy: -122.760903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.760903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.160903 (E_RNA) where: Base-Base interactions energy: -71.734 where: short stacking energy: -29.398 Base-Backbone interact. energy: -0.000 local terms energy: -29.426617 where: bonds (distance) C4'-P energy: -2.976 bonds (distance) P-C4' energy: -8.517 flat angles C4'-P-C4' energy: -7.785 flat angles P-C4'-P energy: -3.788 tors. eta vs tors. theta energy: -6.360 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -122.128615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.128615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.528615 (E_RNA) where: Base-Base interactions energy: -69.232 where: short stacking energy: -33.909 Base-Backbone interact. energy: -0.448 local terms energy: -30.848238 where: bonds (distance) C4'-P energy: -4.649 bonds (distance) P-C4' energy: -6.161 flat angles C4'-P-C4' energy: -7.936 flat angles P-C4'-P energy: -4.125 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: -21.600 (S_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: 393 Temperature: 1.150000 Total energy: -112.982861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.982861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.382861 (E_RNA) where: Base-Base interactions energy: -65.062 where: short stacking energy: -18.604 Base-Backbone interact. energy: -0.005 local terms energy: -26.315959 where: bonds (distance) C4'-P energy: -6.284 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -5.147 flat angles P-C4'-P energy: -4.138 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -107.586280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.586280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.986280 (E_RNA) where: Base-Base interactions energy: -59.014 where: short stacking energy: -22.837 Base-Backbone interact. energy: 0.941 local terms energy: -27.913419 where: bonds (distance) C4'-P energy: -6.648 bonds (distance) P-C4' energy: -6.512 flat angles C4'-P-C4' energy: -4.177 flat angles P-C4'-P energy: -5.093 tors. eta vs tors. theta energy: -5.483 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -115.752604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.752604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.152604 (E_RNA) where: Base-Base interactions energy: -63.265 where: short stacking energy: -26.289 Base-Backbone interact. energy: -0.100 local terms energy: -30.787496 where: bonds (distance) C4'-P energy: -6.983 bonds (distance) P-C4' energy: -7.034 flat angles C4'-P-C4' energy: -7.455 flat angles P-C4'-P energy: -3.905 tors. eta vs tors. theta energy: -5.412 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -116.366676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.366676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.766676 (E_RNA) where: Base-Base interactions energy: -66.277 where: short stacking energy: -28.617 Base-Backbone interact. energy: -0.003 local terms energy: -28.486664 where: bonds (distance) C4'-P energy: -4.429 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -7.425 flat angles P-C4'-P energy: -3.630 tors. eta vs tors. theta energy: -4.140 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -116.278050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.278050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.678050 (E_RNA) where: Base-Base interactions energy: -62.044 where: short stacking energy: -30.704 Base-Backbone interact. energy: -0.130 local terms energy: -32.504288 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -7.107 flat angles C4'-P-C4' energy: -8.487 flat angles P-C4'-P energy: -4.285 tors. eta vs tors. theta energy: -5.394 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -126.647428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.647428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.047428 (E_RNA) where: Base-Base interactions energy: -72.756 where: short stacking energy: -26.932 Base-Backbone interact. energy: -0.001 local terms energy: -32.291115 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -7.268 flat angles C4'-P-C4' energy: -5.938 flat angles P-C4'-P energy: -3.444 tors. eta vs tors. theta energy: -7.759 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -126.730156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.730156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.130156 (E_RNA) where: Base-Base interactions energy: -72.845 where: short stacking energy: -36.937 Base-Backbone interact. energy: -0.000 local terms energy: -32.284932 where: bonds (distance) C4'-P energy: -5.820 bonds (distance) P-C4' energy: -6.350 flat angles C4'-P-C4' energy: -9.513 flat angles P-C4'-P energy: -2.675 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -122.599217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.599217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.999217 (E_RNA) where: Base-Base interactions energy: -67.314 where: short stacking energy: -29.619 Base-Backbone interact. energy: -0.000 local terms energy: -33.685601 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -6.438 flat angles P-C4'-P energy: -4.864 tors. eta vs tors. theta energy: -6.191 Dist. restrs. and SS energy: -21.600 (S_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: 394 Temperature: 1.050000 Total energy: -123.056341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.056341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.456341 (E_RNA) where: Base-Base interactions energy: -62.613 where: short stacking energy: -28.094 Base-Backbone interact. energy: -0.448 local terms energy: -38.394975 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -8.271 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -7.658 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -121.928915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.928915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.328915 (E_RNA) where: Base-Base interactions energy: -66.362 where: short stacking energy: -29.189 Base-Backbone interact. energy: -1.054 local terms energy: -32.913016 where: bonds (distance) C4'-P energy: -7.153 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -7.521 flat angles P-C4'-P energy: -4.710 tors. eta vs tors. theta energy: -5.699 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -122.422522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.422522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.822522 (E_RNA) where: Base-Base interactions energy: -70.675 where: short stacking energy: -33.654 Base-Backbone interact. energy: -0.238 local terms energy: -29.909860 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -7.070 flat angles C4'-P-C4' energy: -7.044 flat angles P-C4'-P energy: -3.760 tors. eta vs tors. theta energy: -4.999 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -110.455612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.455612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.478063 (E_RNA) where: Base-Base interactions energy: -65.773 where: short stacking energy: -24.526 Base-Backbone interact. energy: -0.174 local terms energy: -28.530964 where: bonds (distance) C4'-P energy: -5.183 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -6.517 flat angles P-C4'-P energy: -3.512 tors. eta vs tors. theta energy: -5.753 Dist. restrs. and SS energy: -15.978 (S_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: 394 Temperature: 1.250000 Total energy: -109.192146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.192146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.749851 (E_RNA) where: Base-Base interactions energy: -60.293 where: short stacking energy: -28.977 Base-Backbone interact. energy: -0.000 local terms energy: -35.456552 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.357 flat angles P-C4'-P energy: -3.118 tors. eta vs tors. theta energy: -6.558 Dist. restrs. and SS energy: -13.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -103.359261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.359261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.475636 (E_RNA) where: Base-Base interactions energy: -60.132 where: short stacking energy: -27.724 Base-Backbone interact. energy: -0.067 local terms energy: -25.277246 where: bonds (distance) C4'-P energy: -6.761 bonds (distance) P-C4' energy: -2.460 flat angles C4'-P-C4' energy: -6.746 flat angles P-C4'-P energy: -5.870 tors. eta vs tors. theta energy: -3.440 Dist. restrs. and SS energy: -17.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -113.441877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.441877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.841877 (E_RNA) where: Base-Base interactions energy: -62.981 where: short stacking energy: -26.507 Base-Backbone interact. energy: -0.633 local terms energy: -28.227452 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -6.790 flat angles P-C4'-P energy: -4.105 tors. eta vs tors. theta energy: -2.116 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -127.328780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.328780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.728780 (E_RNA) where: Base-Base interactions energy: -69.653 where: short stacking energy: -31.801 Base-Backbone interact. energy: -0.787 local terms energy: -35.289202 where: bonds (distance) C4'-P energy: -6.930 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.317 flat angles P-C4'-P energy: -4.750 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -126.041496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.041496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.441496 (E_RNA) where: Base-Base interactions energy: -67.901 where: short stacking energy: -32.848 Base-Backbone interact. energy: -1.053 local terms energy: -35.487957 where: bonds (distance) C4'-P energy: -7.369 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -7.846 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -6.073 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -123.760558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.760558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.966118 (E_RNA) where: Base-Base interactions energy: -73.048 where: short stacking energy: -28.909 Base-Backbone interact. energy: -0.009 local terms energy: -30.909039 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -7.193 flat angles C4'-P-C4' energy: -6.034 flat angles P-C4'-P energy: -3.724 tors. eta vs tors. theta energy: -6.593 Dist. restrs. and SS energy: -19.794 (S_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: 395 Temperature: 1.050000 Total energy: -119.193159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.193159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.406130 (E_RNA) where: Base-Base interactions energy: -67.117 where: short stacking energy: -31.938 Base-Backbone interact. energy: -0.000 local terms energy: -32.289161 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -7.518 flat angles P-C4'-P energy: -1.338 tors. eta vs tors. theta energy: -8.564 Dist. restrs. and SS energy: -19.787 (S_DIST_RNA) chem. 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: 1.100000 Total energy: -121.774726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.774726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.177689 (E_RNA) where: Base-Base interactions energy: -70.792 where: short stacking energy: -33.005 Base-Backbone interact. energy: -0.000 local terms energy: -31.385382 where: bonds (distance) C4'-P energy: -7.079 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -6.388 flat angles P-C4'-P energy: -3.664 tors. eta vs tors. theta energy: -6.394 Dist. restrs. and SS energy: -19.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -122.136837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.136837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.536837 (E_RNA) where: Base-Base interactions energy: -66.718 where: short stacking energy: -34.606 Base-Backbone interact. energy: -0.000 local terms energy: -33.818521 where: bonds (distance) C4'-P energy: -5.882 bonds (distance) P-C4' energy: -8.579 flat angles C4'-P-C4' energy: -6.538 flat angles P-C4'-P energy: -3.468 tors. eta vs tors. theta energy: -9.351 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -114.023690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.023690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.944167 (E_RNA) where: Base-Base interactions energy: -64.484 where: short stacking energy: -32.004 Base-Backbone interact. energy: -0.001 local terms energy: -32.459124 where: bonds (distance) C4'-P energy: -6.741 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -7.704 flat angles P-C4'-P energy: -1.413 tors. eta vs tors. theta energy: -8.323 Dist. restrs. and SS energy: -17.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -116.176240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.176240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.560494 (E_RNA) where: Base-Base interactions energy: -63.171 where: short stacking energy: -30.660 Base-Backbone interact. energy: -0.005 local terms energy: -33.384867 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -5.711 flat angles C4'-P-C4' energy: -6.762 flat angles P-C4'-P energy: -5.427 tors. eta vs tors. theta energy: -6.965 Dist. restrs. and SS energy: -19.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -103.224867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.224867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.821870 (E_RNA) where: Base-Base interactions energy: -49.763 where: short stacking energy: -25.294 Base-Backbone interact. energy: -0.001 local terms energy: -36.058287 where: bonds (distance) C4'-P energy: -8.172 bonds (distance) P-C4' energy: -6.435 flat angles C4'-P-C4' energy: -7.973 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -7.198 Dist. restrs. and SS energy: -17.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -109.427212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.427212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.067792 (E_RNA) where: Base-Base interactions energy: -64.750 where: short stacking energy: -28.758 Base-Backbone interact. energy: -0.021 local terms energy: -27.297306 where: bonds (distance) C4'-P energy: -4.028 bonds (distance) P-C4' energy: -7.030 flat angles C4'-P-C4' energy: -7.034 flat angles P-C4'-P energy: -3.666 tors. eta vs tors. theta energy: -5.539 Dist. restrs. and SS energy: -17.359 (S_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: 396 Temperature: 0.900000 Total energy: -126.915315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.915315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.315315 (E_RNA) where: Base-Base interactions energy: -75.121 where: short stacking energy: -33.131 Base-Backbone interact. energy: -0.002 local terms energy: -30.192324 where: bonds (distance) C4'-P energy: -6.214 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -6.597 flat angles P-C4'-P energy: -1.525 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -125.634116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.634116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.839297 (E_RNA) where: Base-Base interactions energy: -72.865 where: short stacking energy: -27.242 Base-Backbone interact. energy: -0.005 local terms energy: -32.969335 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -4.196 flat angles P-C4'-P energy: -5.968 tors. eta vs tors. theta energy: -5.975 Dist. restrs. and SS energy: -19.795 (S_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: 396 Temperature: 1.000000 Total energy: -124.794887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.794887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.194887 (E_RNA) where: Base-Base interactions energy: -63.178 where: short stacking energy: -32.387 Base-Backbone interact. energy: -1.054 local terms energy: -38.963462 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -7.475 flat angles P-C4'-P energy: -5.772 tors. eta vs tors. theta energy: -8.812 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -116.193932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.193932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.593932 (E_RNA) where: Base-Base interactions energy: -63.195 where: short stacking energy: -27.760 Base-Backbone interact. energy: -0.018 local terms energy: -31.380924 where: bonds (distance) C4'-P energy: -6.077 bonds (distance) P-C4' energy: -6.606 flat angles C4'-P-C4' energy: -7.991 flat angles P-C4'-P energy: -4.892 tors. eta vs tors. theta energy: -5.815 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -121.886862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.886862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.177744 (E_RNA) where: Base-Base interactions energy: -67.447 where: short stacking energy: -27.856 Base-Backbone interact. energy: -0.575 local terms energy: -34.156220 where: bonds (distance) C4'-P energy: -7.438 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -7.521 flat angles P-C4'-P energy: -2.765 tors. eta vs tors. theta energy: -8.973 Dist. restrs. and SS energy: -19.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -115.676252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.676252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.417231 (E_RNA) where: Base-Base interactions energy: -63.738 where: short stacking energy: -37.112 Base-Backbone interact. energy: -0.041 local terms energy: -34.638474 where: bonds (distance) C4'-P energy: -5.874 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -6.866 flat angles P-C4'-P energy: -3.569 tors. eta vs tors. theta energy: -10.143 Dist. restrs. and SS energy: -17.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -119.439815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.439815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.839815 (E_RNA) where: Base-Base interactions energy: -65.049 where: short stacking energy: -27.878 Base-Backbone interact. energy: -0.000 local terms energy: -32.790741 where: bonds (distance) C4'-P energy: -8.789 bonds (distance) P-C4' energy: -8.218 flat angles C4'-P-C4' energy: -7.266 flat angles P-C4'-P energy: -1.926 tors. eta vs tors. theta energy: -6.593 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -112.751929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.751929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.151929 (E_RNA) where: Base-Base interactions energy: -67.547 where: short stacking energy: -24.168 Base-Backbone interact. energy: -0.014 local terms energy: -23.591643 where: bonds (distance) C4'-P energy: -7.328 bonds (distance) P-C4' energy: -4.094 flat angles C4'-P-C4' energy: -6.711 flat angles P-C4'-P energy: 1.322 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -114.076439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.076439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.476439 (E_RNA) where: Base-Base interactions energy: -66.544 where: short stacking energy: -24.739 Base-Backbone interact. energy: -0.016 local terms energy: -25.916620 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -6.325 flat angles C4'-P-C4' energy: -7.032 flat angles P-C4'-P energy: -3.451 tors. eta vs tors. theta energy: -1.877 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -109.718429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.718429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.118429 (E_RNA) where: Base-Base interactions energy: -61.180 where: short stacking energy: -33.981 Base-Backbone interact. energy: -0.850 local terms energy: -26.088506 where: bonds (distance) C4'-P energy: -5.601 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -3.325 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -3.295 Dist. restrs. and SS energy: -21.600 (S_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: 397 Temperature: 0.900000 Total energy: -127.373171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.373171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.773171 (E_RNA) where: Base-Base interactions energy: -72.672 where: short stacking energy: -33.551 Base-Backbone interact. energy: -0.354 local terms energy: -32.746958 where: bonds (distance) C4'-P energy: -6.337 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -7.417 flat angles P-C4'-P energy: -2.282 tors. eta vs tors. theta energy: -7.394 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -127.423096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.423096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.823096 (E_RNA) where: Base-Base interactions energy: -74.547 where: short stacking energy: -31.921 Base-Backbone interact. energy: -0.289 local terms energy: -30.987266 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -6.625 flat angles C4'-P-C4' energy: -9.105 flat angles P-C4'-P energy: -2.988 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: -21.600 (S_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: 397 Temperature: 1.000000 Total energy: -126.654770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.654770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.054770 (E_RNA) where: Base-Base interactions energy: -67.430 where: short stacking energy: -32.598 Base-Backbone interact. energy: -0.338 local terms energy: -37.287263 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -5.758 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -8.169 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -124.187146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.187146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.587146 (E_RNA) where: Base-Base interactions energy: -70.595 where: short stacking energy: -33.475 Base-Backbone interact. energy: -0.000 local terms energy: -31.991984 where: bonds (distance) C4'-P energy: -5.725 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -8.469 flat angles P-C4'-P energy: -4.031 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -119.481862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.481862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.881862 (E_RNA) where: Base-Base interactions energy: -69.362 where: short stacking energy: -25.441 Base-Backbone interact. energy: -0.020 local terms energy: -28.499612 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -3.794 flat angles P-C4'-P energy: -1.887 tors. eta vs tors. theta energy: -5.431 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -121.185689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.185689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.585689 (E_RNA) where: Base-Base interactions energy: -70.590 where: short stacking energy: -26.414 Base-Backbone interact. energy: -0.001 local terms energy: -28.995107 where: bonds (distance) C4'-P energy: -5.780 bonds (distance) P-C4' energy: -6.090 flat angles C4'-P-C4' energy: -6.239 flat angles P-C4'-P energy: -4.870 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -112.768688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.768688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.471186 (E_RNA) where: Base-Base interactions energy: -67.762 where: short stacking energy: -20.762 Base-Backbone interact. energy: -0.095 local terms energy: -30.614199 where: bonds (distance) C4'-P energy: -7.328 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.632 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -2.494 Dist. restrs. and SS energy: -14.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -113.202443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.202443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.602443 (E_RNA) where: Base-Base interactions energy: -58.882 where: short stacking energy: -28.859 Base-Backbone interact. energy: -0.001 local terms energy: -32.720037 where: bonds (distance) C4'-P energy: -8.114 bonds (distance) P-C4' energy: -7.559 flat angles C4'-P-C4' energy: -7.158 flat angles P-C4'-P energy: -3.420 tors. eta vs tors. theta energy: -6.470 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -113.636076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.636076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.036076 (E_RNA) where: Base-Base interactions energy: -63.997 where: short stacking energy: -24.527 Base-Backbone interact. energy: -0.008 local terms energy: -28.030859 where: bonds (distance) C4'-P energy: -4.089 bonds (distance) P-C4' energy: -6.854 flat angles C4'-P-C4' energy: -7.264 flat angles P-C4'-P energy: -4.875 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -113.318306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.318306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.523131 (E_RNA) where: Base-Base interactions energy: -60.850 where: short stacking energy: -25.352 Base-Backbone interact. energy: -1.184 local terms energy: -31.489601 where: bonds (distance) C4'-P energy: -7.523 bonds (distance) P-C4' energy: -8.336 flat angles C4'-P-C4' energy: -7.146 flat angles P-C4'-P energy: -2.123 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: -19.795 (S_DIST_RNA) chem. 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: -129.695296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.695296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.903588 (E_RNA) where: Base-Base interactions energy: -72.952 where: short stacking energy: -28.812 Base-Backbone interact. energy: -0.872 local terms energy: -36.079647 where: bonds (distance) C4'-P energy: -8.937 bonds (distance) P-C4' energy: -6.023 flat angles C4'-P-C4' energy: -6.631 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -7.644 Dist. restrs. and SS energy: -19.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -127.334932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.334932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.734932 (E_RNA) where: Base-Base interactions energy: -71.435 where: short stacking energy: -32.782 Base-Backbone interact. energy: -0.611 local terms energy: -33.689576 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -8.122 flat angles C4'-P-C4' energy: -6.170 flat angles P-C4'-P energy: -2.786 tors. eta vs tors. theta energy: -8.687 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -127.014777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.014777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.414777 (E_RNA) where: Base-Base interactions energy: -70.921 where: short stacking energy: -33.942 Base-Backbone interact. energy: -0.140 local terms energy: -34.354343 where: bonds (distance) C4'-P energy: -6.495 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -8.229 flat angles P-C4'-P energy: -4.131 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -124.765220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.765220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.165220 (E_RNA) where: Base-Base interactions energy: -68.396 where: short stacking energy: -31.330 Base-Backbone interact. energy: -0.452 local terms energy: -34.316971 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -6.972 flat angles P-C4'-P energy: -4.832 tors. eta vs tors. theta energy: -7.247 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -125.091168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.091168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.491168 (E_RNA) where: Base-Base interactions energy: -69.086 where: short stacking energy: -32.618 Base-Backbone interact. energy: -0.000 local terms energy: -34.405053 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -6.515 flat angles C4'-P-C4' energy: -8.619 flat angles P-C4'-P energy: -5.478 tors. eta vs tors. theta energy: -6.214 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -116.797376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.797376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.023243 (E_RNA) where: Base-Base interactions energy: -67.168 where: short stacking energy: -30.558 Base-Backbone interact. energy: -0.006 local terms energy: -29.849518 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -7.248 flat angles P-C4'-P energy: -1.331 tors. eta vs tors. theta energy: -6.458 Dist. restrs. and SS energy: -19.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -119.758514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.758514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.158514 (E_RNA) where: Base-Base interactions energy: -61.960 where: short stacking energy: -29.127 Base-Backbone interact. energy: -0.000 local terms energy: -36.198381 where: bonds (distance) C4'-P energy: -7.906 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -8.210 flat angles P-C4'-P energy: -4.866 tors. eta vs tors. theta energy: -6.325 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -118.073841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.073841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.473841 (E_RNA) where: Base-Base interactions energy: -66.942 where: short stacking energy: -23.454 Base-Backbone interact. energy: -0.448 local terms energy: -29.083848 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -6.121 flat angles C4'-P-C4' energy: -6.156 flat angles P-C4'-P energy: -2.453 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -113.752381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.752381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.991851 (E_RNA) where: Base-Base interactions energy: -61.466 where: short stacking energy: -26.405 Base-Backbone interact. energy: -0.001 local terms energy: -32.524554 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -7.063 flat angles C4'-P-C4' energy: -5.603 flat angles P-C4'-P energy: -4.692 tors. eta vs tors. theta energy: -7.091 Dist. restrs. and SS energy: -19.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -110.123119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.123119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.523119 (E_RNA) where: Base-Base interactions energy: -61.427 where: short stacking energy: -23.154 Base-Backbone interact. energy: -0.043 local terms energy: -27.053018 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -4.159 flat angles C4'-P-C4' energy: -5.847 flat angles P-C4'-P energy: -2.455 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -129.511043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.511043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.911043 (E_RNA) where: Base-Base interactions energy: -73.328 where: short stacking energy: -32.696 Base-Backbone interact. energy: -0.000 local terms energy: -34.582529 where: bonds (distance) C4'-P energy: -7.299 bonds (distance) P-C4' energy: -7.280 flat angles C4'-P-C4' energy: -7.432 flat angles P-C4'-P energy: -4.138 tors. eta vs tors. theta energy: -8.433 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -124.484173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.484173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.724586 (E_RNA) where: Base-Base interactions energy: -72.360 where: short stacking energy: -27.461 Base-Backbone interact. energy: -0.018 local terms energy: -32.346260 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -4.712 flat angles C4'-P-C4' energy: -7.941 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -6.965 Dist. restrs. and SS energy: -19.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -125.272523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.272523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.672523 (E_RNA) where: Base-Base interactions energy: -68.333 where: short stacking energy: -29.536 Base-Backbone interact. energy: -0.001 local terms energy: -35.338429 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -7.851 flat angles C4'-P-C4' energy: -8.534 flat angles P-C4'-P energy: -4.265 tors. eta vs tors. theta energy: -6.168 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -123.602767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.602767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.002767 (E_RNA) where: Base-Base interactions energy: -64.492 where: short stacking energy: -25.004 Base-Backbone interact. energy: -0.011 local terms energy: -37.499768 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -6.578 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: -21.600 (S_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: 399 Temperature: 1.100000 Total energy: -123.966007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.966007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.204691 (E_RNA) where: Base-Base interactions energy: -68.264 where: short stacking energy: -33.355 Base-Backbone interact. energy: -0.358 local terms energy: -35.582283 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -7.689 flat angles C4'-P-C4' energy: -7.352 flat angles P-C4'-P energy: -3.947 tors. eta vs tors. theta energy: -8.766 Dist. restrs. and SS energy: -19.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -122.314735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.314735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.714735 (E_RNA) where: Base-Base interactions energy: -65.139 where: short stacking energy: -28.945 Base-Backbone interact. energy: -0.685 local terms energy: -34.890213 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -6.752 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -5.399 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -113.338592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.338592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.943289 (E_RNA) where: Base-Base interactions energy: -63.110 where: short stacking energy: -29.311 Base-Backbone interact. energy: -0.400 local terms energy: -32.433675 where: bonds (distance) C4'-P energy: -7.090 bonds (distance) P-C4' energy: -6.392 flat angles C4'-P-C4' energy: -8.078 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -3.624 Dist. restrs. and SS energy: -17.395 (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: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -118.919897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.919897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.615094 (E_RNA) where: Base-Base interactions energy: -70.767 where: short stacking energy: -24.723 Base-Backbone interact. energy: -0.000 local terms energy: -30.847273 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -7.789 flat angles P-C4'-P energy: -0.705 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: -17.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -113.237269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.237269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.637269 (E_RNA) where: Base-Base interactions energy: -61.893 where: short stacking energy: -31.242 Base-Backbone interact. energy: -0.001 local terms energy: -29.743863 where: bonds (distance) C4'-P energy: -5.357 bonds (distance) P-C4' energy: -6.374 flat angles C4'-P-C4' energy: -7.664 flat angles P-C4'-P energy: -3.516 tors. eta vs tors. theta energy: -6.833 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -112.699995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.699995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.099995 (E_RNA) where: Base-Base interactions energy: -60.933 where: short stacking energy: -23.374 Base-Backbone interact. energy: -0.002 local terms energy: -30.165075 where: bonds (distance) C4'-P energy: -6.081 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -6.351 flat angles P-C4'-P energy: -4.827 tors. eta vs tors. theta energy: -5.422 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -126.933962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.933962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.333962 (E_RNA) where: Base-Base interactions energy: -68.945 where: short stacking energy: -33.767 Base-Backbone interact. energy: -0.000 local terms energy: -36.389281 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -8.420 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -7.514 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -126.420240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.420240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.659849 (E_RNA) where: Base-Base interactions energy: -67.144 where: short stacking energy: -31.008 Base-Backbone interact. energy: -0.448 local terms energy: -39.067792 where: bonds (distance) C4'-P energy: -7.132 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -8.907 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -7.836 Dist. restrs. and SS energy: -19.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -124.210339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.210339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.610339 (E_RNA) where: Base-Base interactions energy: -67.305 where: short stacking energy: -29.793 Base-Backbone interact. energy: -0.129 local terms energy: -35.176959 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -6.985 flat angles C4'-P-C4' energy: -7.582 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -8.925 Dist. restrs. and SS energy: -21.600 (S_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: 400 Temperature: 1.050000 Total energy: -127.807238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.807238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.207238 (E_RNA) where: Base-Base interactions energy: -73.054 where: short stacking energy: -34.167 Base-Backbone interact. energy: -0.000 local terms energy: -33.152452 where: bonds (distance) C4'-P energy: -6.103 bonds (distance) P-C4' energy: -6.846 flat angles C4'-P-C4' energy: -9.479 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -5.605 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -123.004815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.004815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.227040 (E_RNA) where: Base-Base interactions energy: -68.540 where: short stacking energy: -31.542 Base-Backbone interact. energy: -0.001 local terms energy: -34.685486 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -7.195 flat angles P-C4'-P energy: -3.929 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: -19.778 (S_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: 400 Temperature: 1.150000 Total energy: -120.998210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.998210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.879058 (E_RNA) where: Base-Base interactions energy: -81.703 where: short stacking energy: -22.312 Base-Backbone interact. energy: -0.890 local terms energy: -23.286862 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -7.128 flat angles C4'-P-C4' energy: -5.144 flat angles P-C4'-P energy: -2.650 tors. eta vs tors. theta energy: -1.070 Dist. restrs. and SS energy: -15.119 (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: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -120.173195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.173195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.396650 (E_RNA) where: Base-Base interactions energy: -68.489 where: short stacking energy: -32.669 Base-Backbone interact. energy: -0.000 local terms energy: -31.907945 where: bonds (distance) C4'-P energy: -6.780 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -6.454 flat angles P-C4'-P energy: -3.415 tors. eta vs tors. theta energy: -7.305 Dist. restrs. and SS energy: -19.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -122.741605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.741605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.141605 (E_RNA) where: Base-Base interactions energy: -66.722 where: short stacking energy: -31.607 Base-Backbone interact. energy: -0.000 local terms energy: -34.419748 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -5.335 flat angles C4'-P-C4' energy: -9.095 flat angles P-C4'-P energy: -4.465 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -111.621516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.621516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.021516 (E_RNA) where: Base-Base interactions energy: -59.622 where: short stacking energy: -21.138 Base-Backbone interact. energy: -0.281 local terms energy: -30.118605 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -5.337 flat angles C4'-P-C4' energy: -5.280 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -110.369628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.369628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.769628 (E_RNA) where: Base-Base interactions energy: -60.119 where: short stacking energy: -24.533 Base-Backbone interact. energy: -0.002 local terms energy: -28.648492 where: bonds (distance) C4'-P energy: -7.166 bonds (distance) P-C4' energy: -5.315 flat angles C4'-P-C4' energy: -6.514 flat angles P-C4'-P energy: -3.942 tors. eta vs tors. theta energy: -5.710 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -127.342767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.342767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.742767 (E_RNA) where: Base-Base interactions energy: -71.838 where: short stacking energy: -34.137 Base-Backbone interact. energy: -0.000 local terms energy: -33.904530 where: bonds (distance) C4'-P energy: -5.662 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -6.777 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -7.494 Dist. restrs. and SS energy: -21.600 (S_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: 401 Temperature: 0.950000 Total energy: -131.441661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.441661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.841661 (E_RNA) where: Base-Base interactions energy: -77.001 where: short stacking energy: -30.844 Base-Backbone interact. energy: -0.156 local terms energy: -32.684325 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -5.477 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -4.371 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -123.743310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.743310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.143310 (E_RNA) where: Base-Base interactions energy: -69.236 where: short stacking energy: -35.540 Base-Backbone interact. energy: -0.000 local terms energy: -32.907603 where: bonds (distance) C4'-P energy: -5.974 bonds (distance) P-C4' energy: -7.559 flat angles C4'-P-C4' energy: -8.038 flat angles P-C4'-P energy: -4.841 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -122.542940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.542940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.942940 (E_RNA) where: Base-Base interactions energy: -68.628 where: short stacking energy: -19.701 Base-Backbone interact. energy: -0.200 local terms energy: -32.115316 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -6.803 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: -3.777 Dist. restrs. and SS energy: -21.600 (S_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: 401 Temperature: 1.100000 Total energy: -119.418902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.418902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.818902 (E_RNA) where: Base-Base interactions energy: -72.021 where: short stacking energy: -25.444 Base-Backbone interact. energy: -0.329 local terms energy: -25.469163 where: bonds (distance) C4'-P energy: -6.454 bonds (distance) P-C4' energy: -4.852 flat angles C4'-P-C4' energy: -6.615 flat angles P-C4'-P energy: -1.265 tors. eta vs tors. theta energy: -6.284 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -117.246998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.246998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.470873 (E_RNA) where: Base-Base interactions energy: -66.405 where: short stacking energy: -27.470 Base-Backbone interact. energy: -0.018 local terms energy: -31.048354 where: bonds (distance) C4'-P energy: -4.926 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.310 flat angles P-C4'-P energy: -3.459 tors. eta vs tors. theta energy: -6.974 Dist. restrs. and SS energy: -19.776 (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: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -115.994899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.994899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.468300 (E_RNA) where: Base-Base interactions energy: -71.078 where: short stacking energy: -26.747 Base-Backbone interact. energy: -0.054 local terms energy: -29.335686 where: bonds (distance) C4'-P energy: -6.098 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.583 flat angles P-C4'-P energy: -3.890 tors. eta vs tors. theta energy: -2.445 Dist. restrs. and SS energy: -15.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -120.111925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.111925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.511925 (E_RNA) where: Base-Base interactions energy: -68.226 where: short stacking energy: -26.034 Base-Backbone interact. energy: -0.010 local terms energy: -30.275826 where: bonds (distance) C4'-P energy: -4.958 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -4.610 flat angles P-C4'-P energy: -5.151 tors. eta vs tors. theta energy: -6.888 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -112.100669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.100669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.500669 (E_RNA) where: Base-Base interactions energy: -56.736 where: short stacking energy: -22.560 Base-Backbone interact. energy: -0.095 local terms energy: -33.670325 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -7.259 flat angles P-C4'-P energy: -2.631 tors. eta vs tors. theta energy: -7.224 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -114.292900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.292900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.692900 (E_RNA) where: Base-Base interactions energy: -66.298 where: short stacking energy: -24.913 Base-Backbone interact. energy: -0.518 local terms energy: -25.876715 where: bonds (distance) C4'-P energy: -6.496 bonds (distance) P-C4' energy: -6.571 flat angles C4'-P-C4' energy: -5.797 flat angles P-C4'-P energy: -2.721 tors. eta vs tors. theta energy: -4.292 Dist. restrs. and SS energy: -21.600 (S_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: 402 Temperature: 0.900000 Total energy: -125.684812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.684812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.119518 (E_RNA) where: Base-Base interactions energy: -70.334 where: short stacking energy: -35.284 Base-Backbone interact. energy: -0.268 local terms energy: -37.516742 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.501 flat angles P-C4'-P energy: -4.457 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: -17.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -126.244819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.244819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.644819 (E_RNA) where: Base-Base interactions energy: -71.391 where: short stacking energy: -34.205 Base-Backbone interact. energy: -0.003 local terms energy: -33.250824 where: bonds (distance) C4'-P energy: -6.124 bonds (distance) P-C4' energy: -6.818 flat angles C4'-P-C4' energy: -8.268 flat angles P-C4'-P energy: -4.506 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -122.496361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.496361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.896361 (E_RNA) where: Base-Base interactions energy: -67.489 where: short stacking energy: -23.554 Base-Backbone interact. energy: -0.276 local terms energy: -33.131401 where: bonds (distance) C4'-P energy: -8.193 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -7.492 flat angles P-C4'-P energy: -1.689 tors. eta vs tors. theta energy: -6.648 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -124.460154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.460154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.860154 (E_RNA) where: Base-Base interactions energy: -72.454 where: short stacking energy: -30.142 Base-Backbone interact. energy: -0.499 local terms energy: -29.907363 where: bonds (distance) C4'-P energy: -3.415 bonds (distance) P-C4' energy: -8.112 flat angles C4'-P-C4' energy: -6.330 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -6.197 Dist. restrs. and SS energy: -21.600 (S_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: 402 Temperature: 1.100000 Total energy: -121.401364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.401364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.801364 (E_RNA) where: Base-Base interactions energy: -64.224 where: short stacking energy: -27.758 Base-Backbone interact. energy: -0.001 local terms energy: -35.576958 where: bonds (distance) C4'-P energy: -7.250 bonds (distance) P-C4' energy: -7.618 flat angles C4'-P-C4' energy: -7.314 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: -8.695 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -116.468035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.468035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.868035 (E_RNA) where: Base-Base interactions energy: -64.072 where: short stacking energy: -25.695 Base-Backbone interact. energy: -0.001 local terms energy: -30.795044 where: bonds (distance) C4'-P energy: -5.683 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.176 flat angles P-C4'-P energy: -3.578 tors. eta vs tors. theta energy: -5.035 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -119.083090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.083090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.483090 (E_RNA) where: Base-Base interactions energy: -68.836 where: short stacking energy: -28.639 Base-Backbone interact. energy: 1.070 local terms energy: -29.717142 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -4.594 flat angles C4'-P-C4' energy: -6.012 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -6.232 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -115.639345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.639345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.020132 (E_RNA) where: Base-Base interactions energy: -66.360 where: short stacking energy: -33.463 Base-Backbone interact. energy: -0.000 local terms energy: -31.659489 where: bonds (distance) C4'-P energy: -1.875 bonds (distance) P-C4' energy: -8.072 flat angles C4'-P-C4' energy: -7.800 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -7.507 Dist. restrs. and SS energy: -17.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -117.114216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.114216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.514216 (E_RNA) where: Base-Base interactions energy: -60.406 where: short stacking energy: -24.377 Base-Backbone interact. energy: -0.001 local terms energy: -35.107137 where: bonds (distance) C4'-P energy: -5.940 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -8.212 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -5.623 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -112.846015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.846015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.246015 (E_RNA) where: Base-Base interactions energy: -69.297 where: short stacking energy: -26.693 Base-Backbone interact. energy: -0.199 local terms energy: -21.749179 where: bonds (distance) C4'-P energy: -7.446 bonds (distance) P-C4' energy: -6.616 flat angles C4'-P-C4' energy: 1.968 flat angles P-C4'-P energy: -3.149 tors. eta vs tors. theta energy: -6.506 Dist. restrs. and SS energy: -21.600 (S_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: 403 Temperature: 0.900000 Total energy: -126.520897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.520897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.920897 (E_RNA) where: Base-Base interactions energy: -69.915 where: short stacking energy: -31.794 Base-Backbone interact. energy: -0.394 local terms energy: -34.611541 where: bonds (distance) C4'-P energy: -6.098 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.933 flat angles P-C4'-P energy: -3.812 tors. eta vs tors. theta energy: -8.364 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -128.044090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.044090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.444090 (E_RNA) where: Base-Base interactions energy: -73.807 where: short stacking energy: -28.139 Base-Backbone interact. energy: -0.842 local terms energy: -31.794418 where: bonds (distance) C4'-P energy: -6.007 bonds (distance) P-C4' energy: -6.082 flat angles C4'-P-C4' energy: -8.216 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -5.343 Dist. restrs. and SS energy: -21.600 (S_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: 403 Temperature: 1.000000 Total energy: -129.034704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.034704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.547711 (E_RNA) where: Base-Base interactions energy: -79.863 where: short stacking energy: -24.646 Base-Backbone interact. energy: -0.517 local terms energy: -31.167195 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -6.132 flat angles C4'-P-C4' energy: -7.103 flat angles P-C4'-P energy: -4.687 tors. eta vs tors. theta energy: -5.695 Dist. restrs. and SS energy: -17.487 (S_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: 403 Temperature: 1.050000 Total energy: -127.567506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.567506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.967506 (E_RNA) where: Base-Base interactions energy: -71.717 where: short stacking energy: -31.655 Base-Backbone interact. energy: -0.000 local terms energy: -34.249918 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.716 flat angles P-C4'-P energy: -4.309 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -116.649365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.649365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.049365 (E_RNA) where: Base-Base interactions energy: -65.264 where: short stacking energy: -26.656 Base-Backbone interact. energy: -0.380 local terms energy: -29.405538 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -6.556 flat angles C4'-P-C4' energy: -7.288 flat angles P-C4'-P energy: -4.345 tors. eta vs tors. theta energy: -3.433 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -120.329760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.329760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.729760 (E_RNA) where: Base-Base interactions energy: -62.831 where: short stacking energy: -29.238 Base-Backbone interact. energy: -0.000 local terms energy: -35.898225 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -7.350 flat angles P-C4'-P energy: -3.879 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -117.445517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.445517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.845517 (E_RNA) where: Base-Base interactions energy: -65.246 where: short stacking energy: -24.923 Base-Backbone interact. energy: -0.001 local terms energy: -30.598624 where: bonds (distance) C4'-P energy: -6.070 bonds (distance) P-C4' energy: -4.895 flat angles C4'-P-C4' energy: -7.015 flat angles P-C4'-P energy: -4.450 tors. eta vs tors. theta energy: -8.169 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -114.261049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.261049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.661049 (E_RNA) where: Base-Base interactions energy: -61.024 where: short stacking energy: -22.638 Base-Backbone interact. energy: -0.155 local terms energy: -31.482226 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -7.700 flat angles P-C4'-P energy: 0.160 tors. eta vs tors. theta energy: -7.699 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -113.751495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.751495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.151495 (E_RNA) where: Base-Base interactions energy: -66.645 where: short stacking energy: -29.361 Base-Backbone interact. energy: -0.002 local terms energy: -25.504960 where: bonds (distance) C4'-P energy: -6.346 bonds (distance) P-C4' energy: -3.565 flat angles C4'-P-C4' energy: -5.345 flat angles P-C4'-P energy: -1.393 tors. eta vs tors. theta energy: -8.857 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -108.948387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.948387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.348387 (E_RNA) where: Base-Base interactions energy: -62.234 where: short stacking energy: -23.731 Base-Backbone interact. energy: 0.881 local terms energy: -25.995039 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -5.934 flat angles P-C4'-P energy: -1.635 tors. eta vs tors. theta energy: -4.456 Dist. restrs. and SS energy: -21.600 (S_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: 404 Temperature: 0.900000 Total energy: -129.408409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.408409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.808409 (E_RNA) where: Base-Base interactions energy: -77.083 where: short stacking energy: -31.826 Base-Backbone interact. energy: -0.086 local terms energy: -30.639420 where: bonds (distance) C4'-P energy: -5.473 bonds (distance) P-C4' energy: -9.048 flat angles C4'-P-C4' energy: -7.054 flat angles P-C4'-P energy: -1.212 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -125.039702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.039702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.439702 (E_RNA) where: Base-Base interactions energy: -66.567 where: short stacking energy: -28.667 Base-Backbone interact. energy: -0.399 local terms energy: -36.473882 where: bonds (distance) C4'-P energy: -7.045 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -7.119 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -6.373 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -122.993983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.993983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.393983 (E_RNA) where: Base-Base interactions energy: -69.433 where: short stacking energy: -31.955 Base-Backbone interact. energy: 1.274 local terms energy: -33.234672 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -5.525 flat angles P-C4'-P energy: -3.570 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -122.272813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.272813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.672813 (E_RNA) where: Base-Base interactions energy: -70.277 where: short stacking energy: -32.987 Base-Backbone interact. energy: -0.000 local terms energy: -30.395917 where: bonds (distance) C4'-P energy: -6.023 bonds (distance) P-C4' energy: -6.576 flat angles C4'-P-C4' energy: -8.504 flat angles P-C4'-P energy: -1.801 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -122.499616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.499616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.899616 (E_RNA) where: Base-Base interactions energy: -64.634 where: short stacking energy: -32.828 Base-Backbone interact. energy: -0.710 local terms energy: -35.556307 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -7.625 flat angles C4'-P-C4' energy: -7.936 flat angles P-C4'-P energy: -3.255 tors. eta vs tors. theta energy: -8.859 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -119.627130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.627130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.113281 (E_RNA) where: Base-Base interactions energy: -69.029 where: short stacking energy: -33.761 Base-Backbone interact. energy: -0.000 local terms energy: -33.083493 where: bonds (distance) C4'-P energy: -6.635 bonds (distance) P-C4' energy: -4.797 flat angles C4'-P-C4' energy: -7.453 flat angles P-C4'-P energy: -5.017 tors. eta vs tors. theta energy: -9.181 Dist. restrs. and SS energy: -17.514 (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: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -119.859690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.859690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.259690 (E_RNA) where: Base-Base interactions energy: -69.067 where: short stacking energy: -28.343 Base-Backbone interact. energy: -0.003 local terms energy: -29.190342 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -5.508 flat angles C4'-P-C4' energy: -5.240 flat angles P-C4'-P energy: -2.116 tors. eta vs tors. theta energy: -8.839 Dist. restrs. and SS energy: -21.600 (S_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: 404 Temperature: 1.250000 Total energy: -119.623979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.623979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.023979 (E_RNA) where: Base-Base interactions energy: -68.307 where: short stacking energy: -26.584 Base-Backbone interact. energy: -0.908 local terms energy: -28.808621 where: bonds (distance) C4'-P energy: -5.282 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -5.464 flat angles P-C4'-P energy: -3.421 tors. eta vs tors. theta energy: -7.802 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -114.807164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.807164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.157249 (E_RNA) where: Base-Base interactions energy: -61.992 where: short stacking energy: -31.332 Base-Backbone interact. energy: -0.000 local terms energy: -33.165178 where: bonds (distance) C4'-P energy: -6.209 bonds (distance) P-C4' energy: -7.199 flat angles C4'-P-C4' energy: -8.252 flat angles P-C4'-P energy: -5.821 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: -19.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -108.818757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.818757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.218757 (E_RNA) where: Base-Base interactions energy: -60.689 where: short stacking energy: -28.342 Base-Backbone interact. energy: -0.003 local terms energy: -26.526599 where: bonds (distance) C4'-P energy: -5.634 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -4.539 flat angles P-C4'-P energy: -2.263 tors. eta vs tors. theta energy: -7.018 Dist. restrs. and SS energy: -21.600 (S_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: 405 Temperature: 0.900000 Total energy: -128.950315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.950315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.601129 (E_RNA) where: Base-Base interactions energy: -71.929 where: short stacking energy: -37.241 Base-Backbone interact. energy: 0.378 local terms energy: -40.050211 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -9.170 flat angles P-C4'-P energy: -4.762 tors. eta vs tors. theta energy: -8.827 Dist. restrs. and SS energy: -17.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -127.029928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.029928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.429928 (E_RNA) where: Base-Base interactions energy: -68.488 where: short stacking energy: -25.615 Base-Backbone interact. energy: -0.986 local terms energy: -35.955194 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.530 flat angles C4'-P-C4' energy: -7.335 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -5.421 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -125.947072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.947072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.347072 (E_RNA) where: Base-Base interactions energy: -71.007 where: short stacking energy: -27.432 Base-Backbone interact. energy: -0.873 local terms energy: -32.467285 where: bonds (distance) C4'-P energy: -6.383 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -7.536 flat angles P-C4'-P energy: -5.316 tors. eta vs tors. theta energy: -4.800 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -123.556942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.556942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.956942 (E_RNA) where: Base-Base interactions energy: -65.061 where: short stacking energy: -28.439 Base-Backbone interact. energy: -0.404 local terms energy: -36.492300 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -7.197 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: -21.600 (S_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: 405 Temperature: 1.100000 Total energy: -111.783493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.783493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.183493 (E_RNA) where: Base-Base interactions energy: -60.964 where: short stacking energy: -23.595 Base-Backbone interact. energy: -0.001 local terms energy: -29.219319 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -4.616 flat angles C4'-P-C4' energy: -8.780 flat angles P-C4'-P energy: -4.286 tors. eta vs tors. theta energy: -4.865 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -116.580773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.580773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.814456 (E_RNA) where: Base-Base interactions energy: -64.191 where: short stacking energy: -26.073 Base-Backbone interact. energy: -0.024 local terms energy: -32.598861 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -6.636 flat angles C4'-P-C4' energy: -7.858 flat angles P-C4'-P energy: -2.695 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: -19.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -117.952547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.952547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.155738 (E_RNA) where: Base-Base interactions energy: -67.947 where: short stacking energy: -26.308 Base-Backbone interact. energy: -0.001 local terms energy: -30.208028 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -7.293 flat angles P-C4'-P energy: -3.415 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: -19.797 (S_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: 405 Temperature: 1.250000 Total energy: -119.917481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.917481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.317481 (E_RNA) where: Base-Base interactions energy: -67.129 where: short stacking energy: -31.977 Base-Backbone interact. energy: -0.001 local terms energy: -31.188339 where: bonds (distance) C4'-P energy: -5.523 bonds (distance) P-C4' energy: -5.836 flat angles C4'-P-C4' energy: -7.134 flat angles P-C4'-P energy: -4.648 tors. eta vs tors. theta energy: -8.047 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -102.241210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.241210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.542340 (E_RNA) where: Base-Base interactions energy: -54.676 where: short stacking energy: -23.429 Base-Backbone interact. energy: -0.570 local terms energy: -29.296687 where: bonds (distance) C4'-P energy: -5.349 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -8.372 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -1.365 Dist. restrs. and SS energy: -17.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -111.593622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.593622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.803765 (E_RNA) where: Base-Base interactions energy: -59.051 where: short stacking energy: -26.504 Base-Backbone interact. energy: -0.002 local terms energy: -32.751069 where: bonds (distance) C4'-P energy: -8.126 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -4.081 flat angles P-C4'-P energy: -5.427 tors. eta vs tors. theta energy: -6.283 Dist. restrs. and SS energy: -19.790 (S_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: 406 Temperature: 0.900000 Total energy: -128.875935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.875935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.275935 (E_RNA) where: Base-Base interactions energy: -74.052 where: short stacking energy: -26.955 Base-Backbone interact. energy: -0.009 local terms energy: -33.214794 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.933 flat angles P-C4'-P energy: -4.405 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: -21.600 (S_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: 406 Temperature: 0.950000 Total energy: -122.024276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.024276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.427292 (E_RNA) where: Base-Base interactions energy: -67.751 where: short stacking energy: -32.013 Base-Backbone interact. energy: -0.007 local terms energy: -34.669092 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -7.199 flat angles C4'-P-C4' energy: -8.275 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -5.304 Dist. restrs. and SS energy: -19.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -126.348835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.348835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.748835 (E_RNA) where: Base-Base interactions energy: -71.672 where: short stacking energy: -26.993 Base-Backbone interact. energy: -0.255 local terms energy: -32.822021 where: bonds (distance) C4'-P energy: -8.193 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -7.583 flat angles P-C4'-P energy: -3.639 tors. eta vs tors. theta energy: -4.327 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -124.547843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.547843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.947843 (E_RNA) where: Base-Base interactions energy: -73.629 where: short stacking energy: -28.268 Base-Backbone interact. energy: -0.662 local terms energy: -28.656464 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -6.147 flat angles C4'-P-C4' energy: -8.175 flat angles P-C4'-P energy: -1.127 tors. eta vs tors. theta energy: -4.766 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -119.748080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.748080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.240162 (E_RNA) where: Base-Base interactions energy: -67.390 where: short stacking energy: -33.668 Base-Backbone interact. energy: -0.164 local terms energy: -34.686880 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -6.260 flat angles P-C4'-P energy: -3.514 tors. eta vs tors. theta energy: -9.143 Dist. restrs. and SS energy: -17.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -118.056162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.056162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.456162 (E_RNA) where: Base-Base interactions energy: -64.237 where: short stacking energy: -32.067 Base-Backbone interact. energy: -0.010 local terms energy: -32.208664 where: bonds (distance) C4'-P energy: -4.888 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -7.340 flat angles P-C4'-P energy: -4.833 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -117.795449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.795449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.195449 (E_RNA) where: Base-Base interactions energy: -67.252 where: short stacking energy: -29.271 Base-Backbone interact. energy: -0.000 local terms energy: -28.942696 where: bonds (distance) C4'-P energy: -4.433 bonds (distance) P-C4' energy: -7.404 flat angles C4'-P-C4' energy: -9.322 flat angles P-C4'-P energy: -2.302 tors. eta vs tors. theta energy: -5.481 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -116.472414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.472414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.872414 (E_RNA) where: Base-Base interactions energy: -66.214 where: short stacking energy: -27.103 Base-Backbone interact. energy: -0.002 local terms energy: -28.656224 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -4.140 flat angles P-C4'-P energy: -3.520 tors. eta vs tors. theta energy: -6.164 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -117.465059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.465059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.725525 (E_RNA) where: Base-Base interactions energy: -76.367 where: short stacking energy: -23.036 Base-Backbone interact. energy: -0.652 local terms energy: -20.706580 where: bonds (distance) C4'-P energy: -2.790 bonds (distance) P-C4' energy: -4.262 flat angles C4'-P-C4' energy: -6.416 flat angles P-C4'-P energy: -2.642 tors. eta vs tors. theta energy: -4.597 Dist. restrs. and SS energy: -19.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -109.404151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.404151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.463905 (E_RNA) where: Base-Base interactions energy: -64.083 where: short stacking energy: -31.402 Base-Backbone interact. energy: -0.000 local terms energy: -27.380963 where: bonds (distance) C4'-P energy: -5.129 bonds (distance) P-C4' energy: -7.288 flat angles C4'-P-C4' energy: -4.508 flat angles P-C4'-P energy: -3.371 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: -17.940 (S_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: 407 Temperature: 0.900000 Total energy: -128.528050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.528050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.928050 (E_RNA) where: Base-Base interactions energy: -72.019 where: short stacking energy: -32.286 Base-Backbone interact. energy: -0.001 local terms energy: -34.908333 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -8.831 flat angles P-C4'-P energy: -4.390 tors. eta vs tors. theta energy: -5.226 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -126.084459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.084459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.484459 (E_RNA) where: Base-Base interactions energy: -68.597 where: short stacking energy: -31.617 Base-Backbone interact. energy: -0.023 local terms energy: -35.865070 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -7.506 flat angles P-C4'-P energy: -4.211 tors. eta vs tors. theta energy: -8.171 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -115.748312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.748312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.515289 (E_RNA) where: Base-Base interactions energy: -65.216 where: short stacking energy: -29.304 Base-Backbone interact. energy: 0.263 local terms energy: -31.562412 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -7.870 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -3.298 Dist. restrs. and SS energy: -19.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -116.904598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.904598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.253373 (E_RNA) where: Base-Base interactions energy: -68.488 where: short stacking energy: -29.082 Base-Backbone interact. energy: -0.000 local terms energy: -30.764784 where: bonds (distance) C4'-P energy: -5.369 bonds (distance) P-C4' energy: -7.337 flat angles C4'-P-C4' energy: -7.043 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: -17.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -121.500651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.500651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.722227 (E_RNA) where: Base-Base interactions energy: -67.702 where: short stacking energy: -27.109 Base-Backbone interact. energy: -0.000 local terms energy: -34.020409 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -6.618 flat angles C4'-P-C4' energy: -8.002 flat angles P-C4'-P energy: -3.612 tors. eta vs tors. theta energy: -7.980 Dist. restrs. and SS energy: -19.778 (S_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: 407 Temperature: 1.150000 Total energy: -120.117044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.117044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.319189 (E_RNA) where: Base-Base interactions energy: -67.305 where: short stacking energy: -24.734 Base-Backbone interact. energy: -0.915 local terms energy: -32.099830 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -7.448 flat angles P-C4'-P energy: -2.472 tors. eta vs tors. theta energy: -5.529 Dist. restrs. and SS energy: -19.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -118.859666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.859666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.086438 (E_RNA) where: Base-Base interactions energy: -68.919 where: short stacking energy: -30.660 Base-Backbone interact. energy: -0.002 local terms energy: -30.164771 where: bonds (distance) C4'-P energy: -5.937 bonds (distance) P-C4' energy: -6.678 flat angles C4'-P-C4' energy: -7.834 flat angles P-C4'-P energy: -5.004 tors. eta vs tors. theta energy: -4.713 Dist. restrs. and SS energy: -19.773 (S_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: 1.250000 Total energy: -118.296689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.296689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.696689 (E_RNA) where: Base-Base interactions energy: -67.279 where: short stacking energy: -24.419 Base-Backbone interact. energy: -0.006 local terms energy: -29.412609 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -4.656 flat angles C4'-P-C4' energy: -6.175 flat angles P-C4'-P energy: -4.645 tors. eta vs tors. theta energy: -6.473 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -108.632137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.632137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.954502 (E_RNA) where: Base-Base interactions energy: -60.734 where: short stacking energy: -23.721 Base-Backbone interact. energy: -0.007 local terms energy: -30.213697 where: bonds (distance) C4'-P energy: -6.246 bonds (distance) P-C4' energy: -8.514 flat angles C4'-P-C4' energy: -3.835 flat angles P-C4'-P energy: -5.048 tors. eta vs tors. theta energy: -6.570 Dist. restrs. and SS energy: -17.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -110.035475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.035475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.094670 (E_RNA) where: Base-Base interactions energy: -62.766 where: short stacking energy: -21.077 Base-Backbone interact. energy: -0.866 local terms energy: -28.462940 where: bonds (distance) C4'-P energy: -7.001 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -6.668 flat angles P-C4'-P energy: -1.898 tors. eta vs tors. theta energy: -4.030 Dist. restrs. and SS energy: -17.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -125.886270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.886270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.286270 (E_RNA) where: Base-Base interactions energy: -72.550 where: short stacking energy: -27.512 Base-Backbone interact. energy: -0.908 local terms energy: -30.828954 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -7.559 flat angles C4'-P-C4' energy: -5.635 flat angles P-C4'-P energy: -4.088 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -126.554382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.554382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.954382 (E_RNA) where: Base-Base interactions energy: -71.024 where: short stacking energy: -27.705 Base-Backbone interact. energy: -0.004 local terms energy: -33.926155 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -7.318 flat angles C4'-P-C4' energy: -7.894 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -7.064 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -122.581497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.581497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.476652 (E_RNA) where: Base-Base interactions energy: -70.313 where: short stacking energy: -33.025 Base-Backbone interact. energy: -0.001 local terms energy: -36.163346 where: bonds (distance) C4'-P energy: -7.514 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -7.528 flat angles P-C4'-P energy: -3.209 tors. eta vs tors. theta energy: -9.047 Dist. restrs. and SS energy: -16.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -121.304824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.304824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.963059 (E_RNA) where: Base-Base interactions energy: -69.674 where: short stacking energy: -26.637 Base-Backbone interact. energy: -0.006 local terms energy: -32.282333 where: bonds (distance) C4'-P energy: -5.551 bonds (distance) P-C4' energy: -6.414 flat angles C4'-P-C4' energy: -6.074 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -7.301 Dist. restrs. and SS energy: -19.342 (S_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: 408 Temperature: 1.100000 Total energy: -121.850896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.850896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.053244 (E_RNA) where: Base-Base interactions energy: -68.988 where: short stacking energy: -29.324 Base-Backbone interact. energy: -0.001 local terms energy: -33.064920 where: bonds (distance) C4'-P energy: -7.074 bonds (distance) P-C4' energy: -6.026 flat angles C4'-P-C4' energy: -6.795 flat angles P-C4'-P energy: -4.625 tors. eta vs tors. theta energy: -8.545 Dist. restrs. and SS energy: -19.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -116.750632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.750632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.960130 (E_RNA) where: Base-Base interactions energy: -70.257 where: short stacking energy: -23.508 Base-Backbone interact. energy: -0.012 local terms energy: -26.691293 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -7.836 flat angles C4'-P-C4' energy: -7.415 flat angles P-C4'-P energy: -1.517 tors. eta vs tors. theta energy: -2.106 Dist. restrs. and SS energy: -19.791 (S_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: 408 Temperature: 1.200000 Total energy: -119.701835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.701835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.784880 (E_RNA) where: Base-Base interactions energy: -77.280 where: short stacking energy: -26.322 Base-Backbone interact. energy: -0.060 local terms energy: -24.444220 where: bonds (distance) C4'-P energy: -4.330 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -3.301 flat angles P-C4'-P energy: -1.889 tors. eta vs tors. theta energy: -6.287 Dist. restrs. and SS energy: -17.917 (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: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -117.090292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.090292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.553055 (E_RNA) where: Base-Base interactions energy: -66.026 where: short stacking energy: -33.245 Base-Backbone interact. energy: -0.000 local terms energy: -31.527208 where: bonds (distance) C4'-P energy: -5.530 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -6.829 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: -19.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -112.147087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.147087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.547087 (E_RNA) where: Base-Base interactions energy: -68.934 where: short stacking energy: -21.216 Base-Backbone interact. energy: -0.840 local terms energy: -20.773480 where: bonds (distance) C4'-P energy: -2.261 bonds (distance) P-C4' energy: -2.311 flat angles C4'-P-C4' energy: -5.956 flat angles P-C4'-P energy: -3.978 tors. eta vs tors. theta energy: -6.267 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -116.218040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.218040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.618040 (E_RNA) where: Base-Base interactions energy: -60.705 where: short stacking energy: -23.340 Base-Backbone interact. energy: -0.000 local terms energy: -33.912630 where: bonds (distance) C4'-P energy: -6.529 bonds (distance) P-C4' energy: -5.582 flat angles C4'-P-C4' energy: -8.121 flat angles P-C4'-P energy: -4.732 tors. eta vs tors. theta energy: -8.948 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -128.471261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.471261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.871261 (E_RNA) where: Base-Base interactions energy: -72.700 where: short stacking energy: -31.989 Base-Backbone interact. energy: -0.000 local terms energy: -34.170862 where: bonds (distance) C4'-P energy: -4.558 bonds (distance) P-C4' energy: -7.732 flat angles C4'-P-C4' energy: -6.933 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -9.209 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -132.893432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.893432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.293432 (E_RNA) where: Base-Base interactions energy: -71.628 where: short stacking energy: -32.213 Base-Backbone interact. energy: -0.001 local terms energy: -39.665185 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -7.477 flat angles C4'-P-C4' energy: -8.273 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -8.900 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -124.166760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.166760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.566760 (E_RNA) where: Base-Base interactions energy: -66.622 where: short stacking energy: -31.559 Base-Backbone interact. energy: -0.636 local terms energy: -35.308335 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -9.512 flat angles P-C4'-P energy: -4.173 tors. eta vs tors. theta energy: -5.831 Dist. restrs. and SS energy: -21.600 (S_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: 409 Temperature: 1.050000 Total energy: -124.834575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.834575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.197552 (E_RNA) where: Base-Base interactions energy: -69.870 where: short stacking energy: -34.676 Base-Backbone interact. energy: -0.000 local terms energy: -37.327214 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -5.967 flat angles P-C4'-P energy: -5.173 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: -17.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -122.486123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.486123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.710670 (E_RNA) where: Base-Base interactions energy: -68.411 where: short stacking energy: -34.962 Base-Backbone interact. energy: -0.907 local terms energy: -33.392319 where: bonds (distance) C4'-P energy: -5.813 bonds (distance) P-C4' energy: -7.263 flat angles C4'-P-C4' energy: -7.720 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -6.339 Dist. restrs. and SS energy: -19.775 (S_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: 409 Temperature: 1.150000 Total energy: -124.942234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.942234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.342234 (E_RNA) where: Base-Base interactions energy: -68.386 where: short stacking energy: -33.905 Base-Backbone interact. energy: -0.000 local terms energy: -34.956462 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -7.153 flat angles C4'-P-C4' energy: -7.563 flat angles P-C4'-P energy: -4.284 tors. eta vs tors. theta energy: -8.725 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -118.709089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.709089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.109089 (E_RNA) where: Base-Base interactions energy: -62.327 where: short stacking energy: -30.380 Base-Backbone interact. energy: -0.873 local terms energy: -33.909491 where: bonds (distance) C4'-P energy: -7.870 bonds (distance) P-C4' energy: -7.653 flat angles C4'-P-C4' energy: -8.483 flat angles P-C4'-P energy: -4.424 tors. eta vs tors. theta energy: -5.479 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -116.843998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.843998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.243998 (E_RNA) where: Base-Base interactions energy: -62.935 where: short stacking energy: -23.324 Base-Backbone interact. energy: -0.013 local terms energy: -32.295584 where: bonds (distance) C4'-P energy: -7.576 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -6.825 flat angles P-C4'-P energy: -4.433 tors. eta vs tors. theta energy: -5.254 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -119.866555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.866555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.266555 (E_RNA) where: Base-Base interactions energy: -69.744 where: short stacking energy: -30.323 Base-Backbone interact. energy: -0.042 local terms energy: -28.480556 where: bonds (distance) C4'-P energy: -5.555 bonds (distance) P-C4' energy: -7.241 flat angles C4'-P-C4' energy: -4.641 flat angles P-C4'-P energy: -4.727 tors. eta vs tors. theta energy: -6.316 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -114.627278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.627278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.027278 (E_RNA) where: Base-Base interactions energy: -61.231 where: short stacking energy: -25.469 Base-Backbone interact. energy: -0.003 local terms energy: -31.793566 where: bonds (distance) C4'-P energy: -5.998 bonds (distance) P-C4' energy: -7.834 flat angles C4'-P-C4' energy: -6.442 flat angles P-C4'-P energy: -3.768 tors. eta vs tors. theta energy: -7.752 Dist. restrs. and SS energy: -21.600 (S_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: 410 Temperature: 0.900000 Total energy: -132.878436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.878436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.278436 (E_RNA) where: Base-Base interactions energy: -70.540 where: short stacking energy: -34.562 Base-Backbone interact. energy: -0.358 local terms energy: -40.380843 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -8.544 flat angles C4'-P-C4' energy: -8.817 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -127.072003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.072003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.472003 (E_RNA) where: Base-Base interactions energy: -70.675 where: short stacking energy: -32.562 Base-Backbone interact. energy: -1.184 local terms energy: -33.613264 where: bonds (distance) C4'-P energy: -4.984 bonds (distance) P-C4' energy: -9.032 flat angles C4'-P-C4' energy: -6.978 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -6.636 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -129.139768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.139768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.539768 (E_RNA) where: Base-Base interactions energy: -72.448 where: short stacking energy: -30.258 Base-Backbone interact. energy: -0.000 local terms energy: -35.091760 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -7.287 flat angles P-C4'-P energy: -4.071 tors. eta vs tors. theta energy: -7.279 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -130.522837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.522837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.922837 (E_RNA) where: Base-Base interactions energy: -73.644 where: short stacking energy: -28.087 Base-Backbone interact. energy: -0.002 local terms energy: -35.276921 where: bonds (distance) C4'-P energy: -6.333 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -8.182 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: -21.600 (S_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: 410 Temperature: 1.100000 Total energy: -118.503521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.503521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.903521 (E_RNA) where: Base-Base interactions energy: -64.053 where: short stacking energy: -24.655 Base-Backbone interact. energy: -0.001 local terms energy: -32.849335 where: bonds (distance) C4'-P energy: -6.069 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.949 flat angles P-C4'-P energy: -3.753 tors. eta vs tors. theta energy: -6.208 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -125.294488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.294488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.694488 (E_RNA) where: Base-Base interactions energy: -72.545 where: short stacking energy: -34.141 Base-Backbone interact. energy: -0.000 local terms energy: -31.149415 where: bonds (distance) C4'-P energy: -4.633 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -6.731 flat angles P-C4'-P energy: -3.817 tors. eta vs tors. theta energy: -8.016 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -121.061214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.061214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.296261 (E_RNA) where: Base-Base interactions energy: -64.414 where: short stacking energy: -31.712 Base-Backbone interact. energy: -0.709 local terms energy: -36.172996 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -7.140 flat angles C4'-P-C4' energy: -8.818 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: -19.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -119.066894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.066894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.267028 (E_RNA) where: Base-Base interactions energy: -69.306 where: short stacking energy: -29.762 Base-Backbone interact. energy: -0.001 local terms energy: -29.959683 where: bonds (distance) C4'-P energy: -5.828 bonds (distance) P-C4' energy: -7.509 flat angles C4'-P-C4' energy: -6.815 flat angles P-C4'-P energy: -2.623 tors. eta vs tors. theta energy: -7.185 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -115.841253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.841253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.241253 (E_RNA) where: Base-Base interactions energy: -65.263 where: short stacking energy: -24.329 Base-Backbone interact. energy: -0.001 local terms energy: -28.976740 where: bonds (distance) C4'-P energy: -4.568 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -9.192 flat angles P-C4'-P energy: -2.090 tors. eta vs tors. theta energy: -5.861 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -109.816265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.816265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.216265 (E_RNA) where: Base-Base interactions energy: -56.912 where: short stacking energy: -23.622 Base-Backbone interact. energy: -0.211 local terms energy: -31.094073 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -6.297 flat angles C4'-P-C4' energy: -6.098 flat angles P-C4'-P energy: -4.402 tors. eta vs tors. theta energy: -6.702 Dist. restrs. and SS energy: -21.600 (S_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: 411 Temperature: 0.900000 Total energy: -129.312718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.312718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.712718 (E_RNA) where: Base-Base interactions energy: -72.272 where: short stacking energy: -33.719 Base-Backbone interact. energy: -0.394 local terms energy: -35.047178 where: bonds (distance) C4'-P energy: -8.937 bonds (distance) P-C4' energy: -7.769 flat angles C4'-P-C4' energy: -7.011 flat angles P-C4'-P energy: -4.133 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: -21.600 (S_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: 411 Temperature: 0.950000 Total energy: -128.846092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.846092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.246092 (E_RNA) where: Base-Base interactions energy: -70.194 where: short stacking energy: -27.496 Base-Backbone interact. energy: -0.873 local terms energy: -36.178804 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -7.679 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -6.203 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -125.209132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.209132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.472996 (E_RNA) where: Base-Base interactions energy: -72.938 where: short stacking energy: -31.431 Base-Backbone interact. energy: -0.004 local terms energy: -32.530414 where: bonds (distance) C4'-P energy: -6.938 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.113 flat angles P-C4'-P energy: -1.790 tors. eta vs tors. theta energy: -8.543 Dist. restrs. and SS energy: -19.736 (S_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: 411 Temperature: 1.050000 Total energy: -120.823671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.823671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.223671 (E_RNA) where: Base-Base interactions energy: -71.334 where: short stacking energy: -27.904 Base-Backbone interact. energy: -0.002 local terms energy: -27.887841 where: bonds (distance) C4'-P energy: -2.706 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.582 flat angles P-C4'-P energy: -0.445 tors. eta vs tors. theta energy: -7.754 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.100000 Total energy: -127.886070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.886070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.286070 (E_RNA) where: Base-Base interactions energy: -70.772 where: short stacking energy: -32.604 Base-Backbone interact. energy: -0.000 local terms energy: -35.514233 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -6.477 flat angles C4'-P-C4' energy: -7.380 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -9.216 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -116.612585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.612585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.692806 (E_RNA) where: Base-Base interactions energy: -63.473 where: short stacking energy: -30.749 Base-Backbone interact. energy: -0.006 local terms energy: -37.214044 where: bonds (distance) C4'-P energy: -7.989 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -8.550 flat angles P-C4'-P energy: -4.214 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: -15.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -119.361990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.361990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.761990 (E_RNA) where: Base-Base interactions energy: -66.437 where: short stacking energy: -24.155 Base-Backbone interact. energy: -0.000 local terms energy: -31.325287 where: bonds (distance) C4'-P energy: -6.685 bonds (distance) P-C4' energy: -7.411 flat angles C4'-P-C4' energy: -4.773 flat angles P-C4'-P energy: -5.016 tors. eta vs tors. theta energy: -7.440 Dist. restrs. and SS energy: -21.600 (S_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: 411 Temperature: 1.250000 Total energy: -122.258402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.258402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.658402 (E_RNA) where: Base-Base interactions energy: -69.103 where: short stacking energy: -31.007 Base-Backbone interact. energy: -0.000 local terms energy: -31.555398 where: bonds (distance) C4'-P energy: -6.947 bonds (distance) P-C4' energy: -5.952 flat angles C4'-P-C4' energy: -6.351 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -7.205 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -112.929464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.929464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.329464 (E_RNA) where: Base-Base interactions energy: -62.215 where: short stacking energy: -23.557 Base-Backbone interact. energy: -0.098 local terms energy: -29.015827 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -7.199 flat angles P-C4'-P energy: -0.384 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -108.871871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.871871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.271871 (E_RNA) where: Base-Base interactions energy: -59.309 where: short stacking energy: -23.653 Base-Backbone interact. energy: -0.000 local terms energy: -27.962348 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -8.774 flat angles C4'-P-C4' energy: -5.498 flat angles P-C4'-P energy: -1.080 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -128.169354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.169354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.569354 (E_RNA) where: Base-Base interactions energy: -69.221 where: short stacking energy: -31.865 Base-Backbone interact. energy: -0.399 local terms energy: -36.948753 where: bonds (distance) C4'-P energy: -7.679 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.366 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -7.806 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -130.057635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.057635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.457635 (E_RNA) where: Base-Base interactions energy: -70.734 where: short stacking energy: -28.813 Base-Backbone interact. energy: -0.271 local terms energy: -37.452715 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -7.481 flat angles C4'-P-C4' energy: -7.686 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -8.428 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -125.736215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.736215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.136215 (E_RNA) where: Base-Base interactions energy: -69.116 where: short stacking energy: -30.152 Base-Backbone interact. energy: -1.053 local terms energy: -33.967715 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -6.019 flat angles C4'-P-C4' energy: -8.945 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -5.758 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -121.822850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.822850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.222850 (E_RNA) where: Base-Base interactions energy: -62.192 where: short stacking energy: -34.234 Base-Backbone interact. energy: -0.156 local terms energy: -37.875072 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -8.160 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -120.862736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.862736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.079751 (E_RNA) where: Base-Base interactions energy: -60.931 where: short stacking energy: -25.166 Base-Backbone interact. energy: -0.002 local terms energy: -40.146643 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -8.515 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -7.251 Dist. restrs. and SS energy: -19.783 (S_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: 412 Temperature: 1.150000 Total energy: -119.698355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.698355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.098355 (E_RNA) where: Base-Base interactions energy: -66.583 where: short stacking energy: -29.272 Base-Backbone interact. energy: -0.001 local terms energy: -31.514507 where: bonds (distance) C4'-P energy: -4.300 bonds (distance) P-C4' energy: -5.452 flat angles C4'-P-C4' energy: -7.657 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -7.832 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -115.508847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.508847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.908847 (E_RNA) where: Base-Base interactions energy: -64.054 where: short stacking energy: -27.690 Base-Backbone interact. energy: -0.000 local terms energy: -29.854861 where: bonds (distance) C4'-P energy: -4.214 bonds (distance) P-C4' energy: -6.846 flat angles C4'-P-C4' energy: -8.341 flat angles P-C4'-P energy: -4.089 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: -21.600 (S_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: 1.250000 Total energy: -115.456900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.456900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.701411 (E_RNA) where: Base-Base interactions energy: -65.279 where: short stacking energy: -29.467 Base-Backbone interact. energy: 0.776 local terms energy: -31.198150 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -5.340 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -7.003 Dist. restrs. and SS energy: -19.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -119.424883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.424883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.645576 (E_RNA) where: Base-Base interactions energy: -66.931 where: short stacking energy: -23.340 Base-Backbone interact. energy: -0.002 local terms energy: -32.711640 where: bonds (distance) C4'-P energy: -5.952 bonds (distance) P-C4' energy: -8.051 flat angles C4'-P-C4' energy: -6.693 flat angles P-C4'-P energy: -4.804 tors. eta vs tors. theta energy: -7.212 Dist. restrs. and SS energy: -19.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -113.855699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.855699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.255699 (E_RNA) where: Base-Base interactions energy: -60.280 where: short stacking energy: -23.079 Base-Backbone interact. energy: -0.000 local terms energy: -31.975152 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -7.311 flat angles C4'-P-C4' energy: -4.245 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -5.692 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -127.381724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.381724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.781724 (E_RNA) where: Base-Base interactions energy: -69.998 where: short stacking energy: -31.786 Base-Backbone interact. energy: -0.289 local terms energy: -35.494833 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -8.709 flat angles P-C4'-P energy: -4.432 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -124.544046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.544046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.944046 (E_RNA) where: Base-Base interactions energy: -67.282 where: short stacking energy: -29.667 Base-Backbone interact. energy: -0.976 local terms energy: -34.685700 where: bonds (distance) C4'-P energy: -4.850 bonds (distance) P-C4' energy: -7.817 flat angles C4'-P-C4' energy: -8.621 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -7.774 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -126.414922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.414922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.814922 (E_RNA) where: Base-Base interactions energy: -71.795 where: short stacking energy: -29.512 Base-Backbone interact. energy: 1.343 local terms energy: -34.362937 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -7.030 flat angles C4'-P-C4' energy: -6.244 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -124.993505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.993505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.393505 (E_RNA) where: Base-Base interactions energy: -63.842 where: short stacking energy: -28.159 Base-Backbone interact. energy: -1.017 local terms energy: -38.534213 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -8.624 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -116.967618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.967618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.367618 (E_RNA) where: Base-Base interactions energy: -68.100 where: short stacking energy: -23.719 Base-Backbone interact. energy: -0.009 local terms energy: -27.258383 where: bonds (distance) C4'-P energy: -8.172 bonds (distance) P-C4' energy: -6.942 flat angles C4'-P-C4' energy: -8.635 flat angles P-C4'-P energy: 0.201 tors. eta vs tors. theta energy: -3.711 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -120.046957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.046957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.446957 (E_RNA) where: Base-Base interactions energy: -67.012 where: short stacking energy: -29.654 Base-Backbone interact. energy: -0.709 local terms energy: -30.725362 where: bonds (distance) C4'-P energy: -6.955 bonds (distance) P-C4' energy: -6.002 flat angles C4'-P-C4' energy: -8.943 flat angles P-C4'-P energy: -3.498 tors. eta vs tors. theta energy: -5.327 Dist. restrs. and SS energy: -21.600 (S_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: 413 Temperature: 1.200000 Total energy: -117.226051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.226051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.496584 (E_RNA) where: Base-Base interactions energy: -68.984 where: short stacking energy: -20.943 Base-Backbone interact. energy: -0.112 local terms energy: -28.401222 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -6.408 flat angles C4'-P-C4' energy: -6.544 flat angles P-C4'-P energy: -4.507 tors. eta vs tors. theta energy: -3.311 Dist. restrs. and SS energy: -19.729 (S_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: 413 Temperature: 1.250000 Total energy: -112.470503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.470503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.870503 (E_RNA) where: Base-Base interactions energy: -65.677 where: short stacking energy: -24.885 Base-Backbone interact. energy: -0.007 local terms energy: -25.186412 where: bonds (distance) C4'-P energy: -2.678 bonds (distance) P-C4' energy: -6.917 flat angles C4'-P-C4' energy: -4.587 flat angles P-C4'-P energy: -3.814 tors. eta vs tors. theta energy: -7.191 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -118.984516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.984516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.384516 (E_RNA) where: Base-Base interactions energy: -66.721 where: short stacking energy: -27.267 Base-Backbone interact. energy: -0.399 local terms energy: -30.265036 where: bonds (distance) C4'-P energy: -5.490 bonds (distance) P-C4' energy: -6.935 flat angles C4'-P-C4' energy: -7.558 flat angles P-C4'-P energy: -3.423 tors. eta vs tors. theta energy: -6.859 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -110.454141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.454141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.150732 (E_RNA) where: Base-Base interactions energy: -58.309 where: short stacking energy: -26.611 Base-Backbone interact. energy: -0.001 local terms energy: -32.840617 where: bonds (distance) C4'-P energy: -6.541 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -7.253 flat angles P-C4'-P energy: -5.763 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: -19.303 (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: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -126.434890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.434890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.834890 (E_RNA) where: Base-Base interactions energy: -71.694 where: short stacking energy: -31.005 Base-Backbone interact. energy: -0.000 local terms energy: -33.140799 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -6.606 flat angles C4'-P-C4' energy: -6.890 flat angles P-C4'-P energy: -5.001 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -125.639693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.639693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.039693 (E_RNA) where: Base-Base interactions energy: -69.370 where: short stacking energy: -26.669 Base-Backbone interact. energy: -0.001 local terms energy: -34.668852 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -6.618 flat angles C4'-P-C4' energy: -6.381 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: -7.890 Dist. restrs. and SS energy: -21.600 (S_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: 414 Temperature: 1.000000 Total energy: -123.272302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.272302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.672302 (E_RNA) where: Base-Base interactions energy: -71.445 where: short stacking energy: -27.606 Base-Backbone interact. energy: -0.865 local terms energy: -29.362019 where: bonds (distance) C4'-P energy: -6.326 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.059 flat angles P-C4'-P energy: -2.991 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -121.959763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.959763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.359763 (E_RNA) where: Base-Base interactions energy: -69.599 where: short stacking energy: -31.608 Base-Backbone interact. energy: -0.000 local terms energy: -30.760746 where: bonds (distance) C4'-P energy: -6.645 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -5.945 flat angles P-C4'-P energy: -3.209 tors. eta vs tors. theta energy: -8.083 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -121.855730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.855730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.112634 (E_RNA) where: Base-Base interactions energy: -67.773 where: short stacking energy: -32.257 Base-Backbone interact. energy: -0.267 local terms energy: -34.072375 where: bonds (distance) C4'-P energy: -7.187 bonds (distance) P-C4' energy: -6.026 flat angles C4'-P-C4' energy: -8.638 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: -19.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -119.777478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.777478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.351623 (E_RNA) where: Base-Base interactions energy: -67.044 where: short stacking energy: -33.579 Base-Backbone interact. energy: -0.006 local terms energy: -35.301402 where: bonds (distance) C4'-P energy: -7.075 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.273 flat angles P-C4'-P energy: -4.863 tors. eta vs tors. theta energy: -7.662 Dist. restrs. and SS energy: -17.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -117.221066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.221066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.621066 (E_RNA) where: Base-Base interactions energy: -60.145 where: short stacking energy: -20.256 Base-Backbone interact. energy: -0.105 local terms energy: -35.370921 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -6.862 flat angles C4'-P-C4' energy: -8.045 flat angles P-C4'-P energy: -5.518 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: -21.600 (S_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: 414 Temperature: 1.250000 Total energy: -116.117207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.117207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.517207 (E_RNA) where: Base-Base interactions energy: -62.917 where: short stacking energy: -25.356 Base-Backbone interact. energy: -0.000 local terms energy: -31.600219 where: bonds (distance) C4'-P energy: -6.603 bonds (distance) P-C4' energy: -5.445 flat angles C4'-P-C4' energy: -7.213 flat angles P-C4'-P energy: -4.830 tors. eta vs tors. theta energy: -7.509 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -113.642825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.642825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.042825 (E_RNA) where: Base-Base interactions energy: -60.262 where: short stacking energy: -28.045 Base-Backbone interact. energy: -1.054 local terms energy: -30.726540 where: bonds (distance) C4'-P energy: -6.632 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -7.085 flat angles P-C4'-P energy: -2.671 tors. eta vs tors. theta energy: -6.127 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -112.861913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.861913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.261913 (E_RNA) where: Base-Base interactions energy: -60.273 where: short stacking energy: -27.756 Base-Backbone interact. energy: 0.089 local terms energy: -31.078018 where: bonds (distance) C4'-P energy: -4.856 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -9.203 flat angles P-C4'-P energy: -3.976 tors. eta vs tors. theta energy: -5.082 Dist. restrs. and SS energy: -21.600 (S_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: 415 Temperature: 0.900000 Total energy: -129.870943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.870943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.270943 (E_RNA) where: Base-Base interactions energy: -68.339 where: short stacking energy: -31.314 Base-Backbone interact. energy: -0.000 local terms energy: -39.931495 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.356 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -7.849 Dist. restrs. and SS energy: -21.600 (S_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: 415 Temperature: 0.950000 Total energy: -127.265407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.265407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.665407 (E_RNA) where: Base-Base interactions energy: -71.147 where: short stacking energy: -32.422 Base-Backbone interact. energy: -0.000 local terms energy: -34.517687 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -8.744 flat angles P-C4'-P energy: -3.127 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -125.871284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.871284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.271284 (E_RNA) where: Base-Base interactions energy: -70.388 where: short stacking energy: -32.864 Base-Backbone interact. energy: -0.000 local terms energy: -33.883576 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -3.816 flat angles C4'-P-C4' energy: -7.547 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: -7.975 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -120.939595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.939595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.173850 (E_RNA) where: Base-Base interactions energy: -70.169 where: short stacking energy: -26.813 Base-Backbone interact. energy: -0.000 local terms energy: -31.004142 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.373 flat angles P-C4'-P energy: -2.662 tors. eta vs tors. theta energy: -4.994 Dist. restrs. and SS energy: -19.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -130.167601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.167601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.567601 (E_RNA) where: Base-Base interactions energy: -71.876 where: short stacking energy: -35.035 Base-Backbone interact. energy: -0.000 local terms energy: -36.691056 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.863 flat angles P-C4'-P energy: -3.940 tors. eta vs tors. theta energy: -7.340 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -117.143803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.143803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.543803 (E_RNA) where: Base-Base interactions energy: -59.541 where: short stacking energy: -21.763 Base-Backbone interact. energy: -0.000 local terms energy: -36.002583 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -7.534 flat angles C4'-P-C4' energy: -6.072 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -7.278 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -117.594315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.594315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.994315 (E_RNA) where: Base-Base interactions energy: -63.239 where: short stacking energy: -22.434 Base-Backbone interact. energy: -0.238 local terms energy: -32.517054 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -6.822 flat angles C4'-P-C4' energy: -8.561 flat angles P-C4'-P energy: -5.116 tors. eta vs tors. theta energy: -3.676 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -120.275254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.275254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.675254 (E_RNA) where: Base-Base interactions energy: -65.736 where: short stacking energy: -25.520 Base-Backbone interact. energy: -0.000 local terms energy: -32.938954 where: bonds (distance) C4'-P energy: -5.530 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -8.322 flat angles P-C4'-P energy: -3.614 tors. eta vs tors. theta energy: -6.617 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -116.892159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.892159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.311327 (E_RNA) where: Base-Base interactions energy: -66.799 where: short stacking energy: -32.627 Base-Backbone interact. energy: -0.000 local terms energy: -32.512585 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -5.716 flat angles C4'-P-C4' energy: -8.075 flat angles P-C4'-P energy: -2.718 tors. eta vs tors. theta energy: -8.355 Dist. restrs. and SS energy: -17.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -118.999382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.999382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.399382 (E_RNA) where: Base-Base interactions energy: -66.651 where: short stacking energy: -27.355 Base-Backbone interact. energy: -0.238 local terms energy: -30.510927 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -8.437 flat angles C4'-P-C4' energy: -5.540 flat angles P-C4'-P energy: -3.572 tors. eta vs tors. theta energy: -5.481 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -130.253493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.253493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.653493 (E_RNA) where: Base-Base interactions energy: -71.813 where: short stacking energy: -30.983 Base-Backbone interact. energy: -0.000 local terms energy: -36.840811 where: bonds (distance) C4'-P energy: -6.769 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -8.127 flat angles P-C4'-P energy: -5.040 tors. eta vs tors. theta energy: -7.348 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -128.970055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.970055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.370055 (E_RNA) where: Base-Base interactions energy: -65.435 where: short stacking energy: -29.885 Base-Backbone interact. energy: -0.156 local terms energy: -41.779111 where: bonds (distance) C4'-P energy: -7.399 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -9.725 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -125.610658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.610658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.017854 (E_RNA) where: Base-Base interactions energy: -74.436 where: short stacking energy: -23.815 Base-Backbone interact. energy: 0.365 local terms energy: -31.946261 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -8.472 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: -19.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -118.158515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.158515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.558515 (E_RNA) where: Base-Base interactions energy: -68.795 where: short stacking energy: -30.001 Base-Backbone interact. energy: -0.001 local terms energy: -27.763241 where: bonds (distance) C4'-P energy: -5.038 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.603 flat angles P-C4'-P energy: -1.516 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -122.426545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.426545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.826545 (E_RNA) where: Base-Base interactions energy: -69.517 where: short stacking energy: -33.200 Base-Backbone interact. energy: -0.002 local terms energy: -31.307576 where: bonds (distance) C4'-P energy: -6.036 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -6.813 flat angles P-C4'-P energy: -0.641 tors. eta vs tors. theta energy: -9.174 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -122.358627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.358627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.414721 (E_RNA) where: Base-Base interactions energy: -69.314 where: short stacking energy: -31.304 Base-Backbone interact. energy: 0.143 local terms energy: -35.243658 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -7.272 flat angles P-C4'-P energy: -4.752 tors. eta vs tors. theta energy: -7.702 Dist. restrs. and SS energy: -17.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -118.892991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.892991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.142732 (E_RNA) where: Base-Base interactions energy: -67.200 where: short stacking energy: -32.336 Base-Backbone interact. energy: 1.430 local terms energy: -33.372415 where: bonds (distance) C4'-P energy: -7.328 bonds (distance) P-C4' energy: -7.988 flat angles C4'-P-C4' energy: -7.225 flat angles P-C4'-P energy: -2.355 tors. eta vs tors. theta energy: -8.476 Dist. restrs. and SS energy: -19.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -116.484892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.484892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.884892 (E_RNA) where: Base-Base interactions energy: -63.225 where: short stacking energy: -28.349 Base-Backbone interact. energy: -0.622 local terms energy: -31.037793 where: bonds (distance) C4'-P energy: -6.288 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.475 flat angles P-C4'-P energy: -1.167 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -116.383849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.383849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.783849 (E_RNA) where: Base-Base interactions energy: -63.965 where: short stacking energy: -29.871 Base-Backbone interact. energy: -0.000 local terms energy: -30.818605 where: bonds (distance) C4'-P energy: -6.834 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.125 flat angles P-C4'-P energy: -1.410 tors. eta vs tors. theta energy: -5.868 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -112.935709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.935709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.335709 (E_RNA) where: Base-Base interactions energy: -59.935 where: short stacking energy: -28.459 Base-Backbone interact. energy: -0.001 local terms energy: -31.399199 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -6.662 flat angles P-C4'-P energy: -4.273 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -129.276598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.276598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.676598 (E_RNA) where: Base-Base interactions energy: -78.699 where: short stacking energy: -34.658 Base-Backbone interact. energy: -0.001 local terms energy: -28.976210 where: bonds (distance) C4'-P energy: -6.744 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -7.019 flat angles P-C4'-P energy: -2.102 tors. eta vs tors. theta energy: -4.511 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -123.323701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.323701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.023494 (E_RNA) where: Base-Base interactions energy: -68.700 where: short stacking energy: -32.917 Base-Backbone interact. energy: -0.164 local terms energy: -37.159552 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -7.525 flat angles P-C4'-P energy: -6.248 tors. eta vs tors. theta energy: -7.426 Dist. restrs. and SS energy: -17.300 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -122.635031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.635031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.035031 (E_RNA) where: Base-Base interactions energy: -67.807 where: short stacking energy: -33.168 Base-Backbone interact. energy: -0.002 local terms energy: -33.226072 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -6.922 flat angles C4'-P-C4' energy: -6.953 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -122.946233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.946233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.346233 (E_RNA) where: Base-Base interactions energy: -64.277 where: short stacking energy: -28.004 Base-Backbone interact. energy: -0.000 local terms energy: -37.068943 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.421 flat angles P-C4'-P energy: -4.218 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -114.983264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.983264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.929100 (E_RNA) where: Base-Base interactions energy: -77.401 where: short stacking energy: -24.123 Base-Backbone interact. energy: -0.108 local terms energy: -24.420456 where: bonds (distance) C4'-P energy: -5.607 bonds (distance) P-C4' energy: -7.833 flat angles C4'-P-C4' energy: -2.671 flat angles P-C4'-P energy: -4.627 tors. eta vs tors. theta energy: -3.683 Dist. restrs. and SS energy: -13.054 (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: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -118.122073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.122073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.476909 (E_RNA) where: Base-Base interactions energy: -64.083 where: short stacking energy: -29.574 Base-Backbone interact. energy: -0.004 local terms energy: -34.389094 where: bonds (distance) C4'-P energy: -6.955 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -8.019 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -5.122 Dist. restrs. and SS energy: -19.645 (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: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -118.761565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.761565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.161565 (E_RNA) where: Base-Base interactions energy: -67.776 where: short stacking energy: -34.180 Base-Backbone interact. energy: -0.000 local terms energy: -29.384861 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -3.222 flat angles C4'-P-C4' energy: -6.516 flat angles P-C4'-P energy: -3.528 tors. eta vs tors. theta energy: -8.799 Dist. restrs. and SS energy: -21.600 (S_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: 417 Temperature: 1.250000 Total energy: -113.952742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.952742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.352742 (E_RNA) where: Base-Base interactions energy: -63.609 where: short stacking energy: -26.057 Base-Backbone interact. energy: -1.261 local terms energy: -27.482991 where: bonds (distance) C4'-P energy: -7.427 bonds (distance) P-C4' energy: -6.942 flat angles C4'-P-C4' energy: -3.299 flat angles P-C4'-P energy: -3.156 tors. eta vs tors. theta energy: -6.660 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -111.716218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.716218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.116218 (E_RNA) where: Base-Base interactions energy: -67.850 where: short stacking energy: -27.577 Base-Backbone interact. energy: -0.004 local terms energy: -22.262563 where: bonds (distance) C4'-P energy: -3.770 bonds (distance) P-C4' energy: -5.846 flat angles C4'-P-C4' energy: -6.411 flat angles P-C4'-P energy: -0.461 tors. eta vs tors. theta energy: -5.774 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -109.618999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.618999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.018999 (E_RNA) where: Base-Base interactions energy: -56.735 where: short stacking energy: -26.352 Base-Backbone interact. energy: -0.001 local terms energy: -31.283544 where: bonds (distance) C4'-P energy: -5.990 bonds (distance) P-C4' energy: -5.187 flat angles C4'-P-C4' energy: -7.042 flat angles P-C4'-P energy: -3.982 tors. eta vs tors. theta energy: -9.083 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -127.194168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.194168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.408965 (E_RNA) where: Base-Base interactions energy: -74.603 where: short stacking energy: -29.044 Base-Backbone interact. energy: -0.000 local terms energy: -32.805199 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -7.376 flat angles P-C4'-P energy: -3.749 tors. eta vs tors. theta energy: -5.353 Dist. restrs. and SS energy: -19.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -126.938356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.938356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.338356 (E_RNA) where: Base-Base interactions energy: -65.347 where: short stacking energy: -34.313 Base-Backbone interact. energy: -0.000 local terms energy: -39.991472 where: bonds (distance) C4'-P energy: -8.581 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.396 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -8.803 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -124.958134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.958134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.358134 (E_RNA) where: Base-Base interactions energy: -68.058 where: short stacking energy: -20.664 Base-Backbone interact. energy: 0.554 local terms energy: -35.854418 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -8.046 flat angles P-C4'-P energy: -5.707 tors. eta vs tors. theta energy: -4.768 Dist. restrs. and SS energy: -21.600 (S_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: 418 Temperature: 1.050000 Total energy: -118.307031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.307031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.707031 (E_RNA) where: Base-Base interactions energy: -71.890 where: short stacking energy: -27.914 Base-Backbone interact. energy: -0.001 local terms energy: -24.815680 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -3.937 flat angles C4'-P-C4' energy: -6.024 flat angles P-C4'-P energy: -2.477 tors. eta vs tors. theta energy: -6.627 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -115.535813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.535813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.935813 (E_RNA) where: Base-Base interactions energy: -61.634 where: short stacking energy: -23.014 Base-Backbone interact. energy: -0.003 local terms energy: -32.299147 where: bonds (distance) C4'-P energy: -5.580 bonds (distance) P-C4' energy: -7.241 flat angles C4'-P-C4' energy: -7.546 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: -21.600 (S_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: 418 Temperature: 1.150000 Total energy: -114.359048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.359048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.605499 (E_RNA) where: Base-Base interactions energy: -64.482 where: short stacking energy: -16.863 Base-Backbone interact. energy: -0.814 local terms energy: -29.310270 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -6.729 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -0.113 Dist. restrs. and SS energy: -19.754 (S_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: 418 Temperature: 1.200000 Total energy: -113.331558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.331558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.731558 (E_RNA) where: Base-Base interactions energy: -67.520 where: short stacking energy: -28.967 Base-Backbone interact. energy: -0.386 local terms energy: -23.825159 where: bonds (distance) C4'-P energy: -3.912 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -5.382 flat angles P-C4'-P energy: -0.492 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -111.897214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.897214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.205300 (E_RNA) where: Base-Base interactions energy: -63.403 where: short stacking energy: -29.369 Base-Backbone interact. energy: -0.000 local terms energy: -28.801909 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -7.435 flat angles C4'-P-C4' energy: -5.192 flat angles P-C4'-P energy: -4.046 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: -19.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -110.515343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.515343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.915343 (E_RNA) where: Base-Base interactions energy: -59.776 where: short stacking energy: -24.917 Base-Backbone interact. energy: -0.001 local terms energy: -29.138305 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -5.238 flat angles C4'-P-C4' energy: -7.470 flat angles P-C4'-P energy: -5.016 tors. eta vs tors. theta energy: -3.197 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -116.846956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.846956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.246956 (E_RNA) where: Base-Base interactions energy: -59.859 where: short stacking energy: -25.488 Base-Backbone interact. energy: -0.000 local terms energy: -35.387949 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -6.752 flat angles P-C4'-P energy: -2.410 tors. eta vs tors. theta energy: -9.315 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -125.359185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.359185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.759185 (E_RNA) where: Base-Base interactions energy: -67.294 where: short stacking energy: -28.212 Base-Backbone interact. energy: -0.001 local terms energy: -36.465059 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -9.168 flat angles P-C4'-P energy: -4.053 tors. eta vs tors. theta energy: -7.205 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -128.678071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.678071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.078071 (E_RNA) where: Base-Base interactions energy: -71.177 where: short stacking energy: -27.975 Base-Backbone interact. energy: -0.000 local terms energy: -35.901459 where: bonds (distance) C4'-P energy: -6.839 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -7.601 flat angles P-C4'-P energy: -3.754 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: -21.600 (S_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: 419 Temperature: 1.000000 Total energy: -126.259627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.259627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.659627 (E_RNA) where: Base-Base interactions energy: -70.872 where: short stacking energy: -32.567 Base-Backbone interact. energy: -0.000 local terms energy: -33.787566 where: bonds (distance) C4'-P energy: -5.398 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -8.780 flat angles P-C4'-P energy: -5.191 tors. eta vs tors. theta energy: -6.251 Dist. restrs. and SS energy: -21.600 (S_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: 419 Temperature: 1.050000 Total energy: -124.035185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.035185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.435185 (E_RNA) where: Base-Base interactions energy: -72.229 where: short stacking energy: -29.509 Base-Backbone interact. energy: -0.004 local terms energy: -30.202102 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -6.650 flat angles P-C4'-P energy: -2.524 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -116.270498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.270498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.487234 (E_RNA) where: Base-Base interactions energy: -69.131 where: short stacking energy: -22.596 Base-Backbone interact. energy: -0.051 local terms energy: -27.305726 where: bonds (distance) C4'-P energy: -7.783 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -4.621 flat angles P-C4'-P energy: -4.159 tors. eta vs tors. theta energy: -2.853 Dist. restrs. and SS energy: -19.783 (S_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: 419 Temperature: 1.150000 Total energy: -125.463357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.463357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.863357 (E_RNA) where: Base-Base interactions energy: -69.728 where: short stacking energy: -27.022 Base-Backbone interact. energy: -0.358 local terms energy: -33.777166 where: bonds (distance) C4'-P energy: -4.264 bonds (distance) P-C4' energy: -7.119 flat angles C4'-P-C4' energy: -7.911 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: -21.600 (S_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: 419 Temperature: 1.200000 Total energy: -118.506300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.506300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.906300 (E_RNA) where: Base-Base interactions energy: -66.963 where: short stacking energy: -28.208 Base-Backbone interact. energy: -0.002 local terms energy: -29.941656 where: bonds (distance) C4'-P energy: -4.686 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -7.330 flat angles P-C4'-P energy: -3.872 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -116.122916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.122916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.364477 (E_RNA) where: Base-Base interactions energy: -65.190 where: short stacking energy: -19.865 Base-Backbone interact. energy: 1.066 local terms energy: -32.240177 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -7.241 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -5.095 tors. eta vs tors. theta energy: -4.646 Dist. restrs. and SS energy: -19.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -114.843104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.843104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.410715 (E_RNA) where: Base-Base interactions energy: -65.055 where: short stacking energy: -24.753 Base-Backbone interact. energy: -0.001 local terms energy: -32.355031 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -8.179 flat angles C4'-P-C4' energy: -6.119 flat angles P-C4'-P energy: -3.163 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: -17.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -107.612362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.612362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.012362 (E_RNA) where: Base-Base interactions energy: -60.971 where: short stacking energy: -19.098 Base-Backbone interact. energy: -0.180 local terms energy: -24.861194 where: bonds (distance) C4'-P energy: -6.524 bonds (distance) P-C4' energy: -7.322 flat angles C4'-P-C4' energy: -4.246 flat angles P-C4'-P energy: -2.032 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -125.578864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.578864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.978864 (E_RNA) where: Base-Base interactions energy: -72.086 where: short stacking energy: -30.590 Base-Backbone interact. energy: -0.001 local terms energy: -31.892204 where: bonds (distance) C4'-P energy: -6.370 bonds (distance) P-C4' energy: -4.776 flat angles C4'-P-C4' energy: -8.095 flat angles P-C4'-P energy: -3.744 tors. eta vs tors. theta energy: -8.908 Dist. restrs. and SS energy: -21.600 (S_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: 420 Temperature: 0.950000 Total energy: -125.360226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.360226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.760226 (E_RNA) where: Base-Base interactions energy: -71.881 where: short stacking energy: -34.946 Base-Backbone interact. energy: -0.000 local terms energy: -31.879233 where: bonds (distance) C4'-P energy: -6.085 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -5.134 flat angles P-C4'-P energy: -2.775 tors. eta vs tors. theta energy: -8.540 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -126.053910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.053910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.453910 (E_RNA) where: Base-Base interactions energy: -68.578 where: short stacking energy: -30.691 Base-Backbone interact. energy: -0.001 local terms energy: -35.874515 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -5.241 flat angles P-C4'-P energy: -4.842 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: -21.600 (S_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: 420 Temperature: 1.050000 Total energy: -124.603782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.603782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.003782 (E_RNA) where: Base-Base interactions energy: -64.960 where: short stacking energy: -26.777 Base-Backbone interact. energy: -0.000 local terms energy: -38.043859 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -6.631 Dist. restrs. and SS energy: -21.600 (S_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: 420 Temperature: 1.100000 Total energy: -122.934576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.934576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.334576 (E_RNA) where: Base-Base interactions energy: -67.689 where: short stacking energy: -31.928 Base-Backbone interact. energy: -0.000 local terms energy: -33.645487 where: bonds (distance) C4'-P energy: -6.842 bonds (distance) P-C4' energy: -8.091 flat angles C4'-P-C4' energy: -7.515 flat angles P-C4'-P energy: -4.117 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -117.663573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.663573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.063573 (E_RNA) where: Base-Base interactions energy: -65.553 where: short stacking energy: -23.334 Base-Backbone interact. energy: -0.001 local terms energy: -30.509139 where: bonds (distance) C4'-P energy: -6.599 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -7.195 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: -4.403 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -117.600912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.600912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.000912 (E_RNA) where: Base-Base interactions energy: -67.309 where: short stacking energy: -28.564 Base-Backbone interact. energy: -0.000 local terms energy: -28.691420 where: bonds (distance) C4'-P energy: -5.899 bonds (distance) P-C4' energy: -5.604 flat angles C4'-P-C4' energy: -6.046 flat angles P-C4'-P energy: -3.679 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: -21.600 (S_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: 420 Temperature: 1.250000 Total energy: -121.548349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.548349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.948349 (E_RNA) where: Base-Base interactions energy: -64.978 where: short stacking energy: -30.361 Base-Backbone interact. energy: -0.911 local terms energy: -34.059418 where: bonds (distance) C4'-P energy: -6.964 bonds (distance) P-C4' energy: -6.147 flat angles C4'-P-C4' energy: -7.224 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -116.385606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.385606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.785606 (E_RNA) where: Base-Base interactions energy: -62.761 where: short stacking energy: -24.190 Base-Backbone interact. energy: -0.005 local terms energy: -32.020017 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -5.871 flat angles C4'-P-C4' energy: -7.582 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -6.721 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -108.216000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.216000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.395007 (E_RNA) where: Base-Base interactions energy: -57.410 where: short stacking energy: -26.183 Base-Backbone interact. energy: -0.001 local terms energy: -32.984184 where: bonds (distance) C4'-P energy: -4.710 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -6.235 flat angles P-C4'-P energy: -5.155 tors. eta vs tors. theta energy: -7.750 Dist. restrs. and SS energy: -17.821 (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: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -129.139650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.139650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.351091 (E_RNA) where: Base-Base interactions energy: -75.291 where: short stacking energy: -33.660 Base-Backbone interact. energy: -0.003 local terms energy: -34.056356 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -6.177 flat angles C4'-P-C4' energy: -9.010 flat angles P-C4'-P energy: -5.033 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: -19.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -126.765331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.765331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.165331 (E_RNA) where: Base-Base interactions energy: -70.530 where: short stacking energy: -26.774 Base-Backbone interact. energy: -0.000 local terms energy: -34.635465 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.585 flat angles P-C4'-P energy: -2.111 tors. eta vs tors. theta energy: -8.251 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -128.386682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.386682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.786682 (E_RNA) where: Base-Base interactions energy: -71.388 where: short stacking energy: -30.204 Base-Backbone interact. energy: -0.000 local terms energy: -35.398639 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -6.484 flat angles C4'-P-C4' energy: -8.380 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -6.607 Dist. restrs. and SS energy: -21.600 (S_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: 1.050000 Total energy: -120.785192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.785192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.998139 (E_RNA) where: Base-Base interactions energy: -70.451 where: short stacking energy: -29.738 Base-Backbone interact. energy: -0.000 local terms energy: -30.546684 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -7.293 flat angles C4'-P-C4' energy: -6.221 flat angles P-C4'-P energy: -2.031 tors. eta vs tors. theta energy: -7.716 Dist. restrs. and SS energy: -19.787 (S_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: 421 Temperature: 1.100000 Total energy: -121.516136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.516136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.916136 (E_RNA) where: Base-Base interactions energy: -65.363 where: short stacking energy: -33.287 Base-Backbone interact. energy: -0.000 local terms energy: -34.552578 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -5.119 flat angles C4'-P-C4' energy: -7.234 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -7.415 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -112.726526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.726526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.126526 (E_RNA) where: Base-Base interactions energy: -64.674 where: short stacking energy: -20.073 Base-Backbone interact. energy: -0.096 local terms energy: -26.356778 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -5.187 flat angles P-C4'-P energy: -4.249 tors. eta vs tors. theta energy: -0.777 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -117.988427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.988427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.388427 (E_RNA) where: Base-Base interactions energy: -65.345 where: short stacking energy: -25.605 Base-Backbone interact. energy: 0.129 local terms energy: -31.173117 where: bonds (distance) C4'-P energy: -5.904 bonds (distance) P-C4' energy: -7.435 flat angles C4'-P-C4' energy: -6.020 flat angles P-C4'-P energy: -3.386 tors. eta vs tors. theta energy: -8.428 Dist. restrs. and SS energy: -21.600 (S_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: 421 Temperature: 1.250000 Total energy: -114.669942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.669942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.887517 (E_RNA) where: Base-Base interactions energy: -67.555 where: short stacking energy: -24.690 Base-Backbone interact. energy: -0.302 local terms energy: -27.031111 where: bonds (distance) C4'-P energy: -4.410 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -6.409 flat angles P-C4'-P energy: -2.828 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: -19.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -116.404885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.404885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.638969 (E_RNA) where: Base-Base interactions energy: -67.937 where: short stacking energy: -28.984 Base-Backbone interact. energy: 0.048 local terms energy: -28.750037 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -6.544 flat angles C4'-P-C4' energy: -7.798 flat angles P-C4'-P energy: -2.903 tors. eta vs tors. theta energy: -4.799 Dist. restrs. and SS energy: -19.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -120.634714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.634714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.034714 (E_RNA) where: Base-Base interactions energy: -71.202 where: short stacking energy: -34.361 Base-Backbone interact. energy: 0.111 local terms energy: -27.943614 where: bonds (distance) C4'-P energy: -3.559 bonds (distance) P-C4' energy: -7.340 flat angles C4'-P-C4' energy: -6.484 flat angles P-C4'-P energy: -3.858 tors. eta vs tors. theta energy: -6.702 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -125.834566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.834566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.234566 (E_RNA) where: Base-Base interactions energy: -70.828 where: short stacking energy: -30.533 Base-Backbone interact. energy: -0.231 local terms energy: -33.175886 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -6.520 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -124.514408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.514408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.914408 (E_RNA) where: Base-Base interactions energy: -66.402 where: short stacking energy: -29.626 Base-Backbone interact. energy: -0.000 local terms energy: -36.512175 where: bonds (distance) C4'-P energy: -7.870 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -8.127 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -5.713 Dist. restrs. and SS energy: -21.600 (S_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: 422 Temperature: 1.000000 Total energy: -125.605348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.605348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.005348 (E_RNA) where: Base-Base interactions energy: -66.227 where: short stacking energy: -29.654 Base-Backbone interact. energy: -0.637 local terms energy: -37.140988 where: bonds (distance) C4'-P energy: -7.430 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.908 flat angles P-C4'-P energy: -2.852 tors. eta vs tors. theta energy: -8.373 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -125.511021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.511021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.911021 (E_RNA) where: Base-Base interactions energy: -67.057 where: short stacking energy: -29.837 Base-Backbone interact. energy: -0.896 local terms energy: -35.957737 where: bonds (distance) C4'-P energy: -5.973 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -8.174 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -7.329 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -113.166847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.166847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.566847 (E_RNA) where: Base-Base interactions energy: -55.173 where: short stacking energy: -17.943 Base-Backbone interact. energy: -0.001 local terms energy: -36.393153 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -8.348 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -4.077 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -124.098453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.098453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.299296 (E_RNA) where: Base-Base interactions energy: -75.451 where: short stacking energy: -32.637 Base-Backbone interact. energy: -0.000 local terms energy: -28.848133 where: bonds (distance) C4'-P energy: -6.529 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -7.163 flat angles P-C4'-P energy: 0.529 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: -19.799 (S_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: 422 Temperature: 1.200000 Total energy: -121.019615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.019615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.419615 (E_RNA) where: Base-Base interactions energy: -64.286 where: short stacking energy: -27.786 Base-Backbone interact. energy: -0.000 local terms energy: -35.133455 where: bonds (distance) C4'-P energy: -5.051 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -9.215 flat angles P-C4'-P energy: -4.339 tors. eta vs tors. theta energy: -6.947 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -121.590964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.590964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.990964 (E_RNA) where: Base-Base interactions energy: -65.043 where: short stacking energy: -30.710 Base-Backbone interact. energy: -0.000 local terms energy: -34.947736 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -5.941 flat angles C4'-P-C4' energy: -7.440 flat angles P-C4'-P energy: -5.755 tors. eta vs tors. theta energy: -8.054 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -115.241313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.241313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.641313 (E_RNA) where: Base-Base interactions energy: -63.368 where: short stacking energy: -24.452 Base-Backbone interact. energy: -0.399 local terms energy: -29.874884 where: bonds (distance) C4'-P energy: -6.851 bonds (distance) P-C4' energy: -5.073 flat angles C4'-P-C4' energy: -7.911 flat angles P-C4'-P energy: -1.956 tors. eta vs tors. theta energy: -8.084 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -113.783686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.783686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.183686 (E_RNA) where: Base-Base interactions energy: -69.147 where: short stacking energy: -31.001 Base-Backbone interact. energy: -0.001 local terms energy: -23.035257 where: bonds (distance) C4'-P energy: -1.929 bonds (distance) P-C4' energy: -5.706 flat angles C4'-P-C4' energy: -6.476 flat angles P-C4'-P energy: -3.623 tors. eta vs tors. theta energy: -5.302 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -131.347957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.347957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.747957 (E_RNA) where: Base-Base interactions energy: -73.578 where: short stacking energy: -32.990 Base-Backbone interact. energy: -1.017 local terms energy: -35.152861 where: bonds (distance) C4'-P energy: -5.278 bonds (distance) P-C4' energy: -6.664 flat angles C4'-P-C4' energy: -8.293 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -9.081 Dist. restrs. and SS energy: -21.600 (S_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: 423 Temperature: 0.950000 Total energy: -126.757054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.757054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.157054 (E_RNA) where: Base-Base interactions energy: -70.595 where: short stacking energy: -26.999 Base-Backbone interact. energy: -0.268 local terms energy: -34.294091 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -7.370 flat angles P-C4'-P energy: -4.234 tors. eta vs tors. theta energy: -4.508 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -126.636182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.636182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.036182 (E_RNA) where: Base-Base interactions energy: -68.116 where: short stacking energy: -31.721 Base-Backbone interact. energy: -0.631 local terms energy: -36.288394 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -8.405 flat angles P-C4'-P energy: -4.454 tors. eta vs tors. theta energy: -5.939 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -121.878067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.878067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.088140 (E_RNA) where: Base-Base interactions energy: -71.692 where: short stacking energy: -25.579 Base-Backbone interact. energy: -0.749 local terms energy: -29.647083 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -6.604 flat angles P-C4'-P energy: -5.067 tors. eta vs tors. theta energy: -1.465 Dist. restrs. and SS energy: -19.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -122.981322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.981322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.381322 (E_RNA) where: Base-Base interactions energy: -70.069 where: short stacking energy: -32.154 Base-Backbone interact. energy: -0.908 local terms energy: -30.404143 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -4.373 flat angles C4'-P-C4' energy: -8.552 flat angles P-C4'-P energy: -0.996 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -118.018098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.018098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.418098 (E_RNA) where: Base-Base interactions energy: -64.816 where: short stacking energy: -27.866 Base-Backbone interact. energy: -0.236 local terms energy: -31.366012 where: bonds (distance) C4'-P energy: -9.020 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -5.453 flat angles P-C4'-P energy: -3.816 tors. eta vs tors. theta energy: -5.102 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -120.323945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.323945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.548884 (E_RNA) where: Base-Base interactions energy: -67.180 where: short stacking energy: -33.727 Base-Backbone interact. energy: -0.850 local terms energy: -32.518673 where: bonds (distance) C4'-P energy: -4.797 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -7.706 flat angles P-C4'-P energy: -2.936 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: -19.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -116.691639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.691639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.091639 (E_RNA) where: Base-Base interactions energy: -63.361 where: short stacking energy: -23.784 Base-Backbone interact. energy: -0.686 local terms energy: -31.044325 where: bonds (distance) C4'-P energy: -4.280 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -8.641 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -3.774 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -121.843837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.843837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.243837 (E_RNA) where: Base-Base interactions energy: -66.539 where: short stacking energy: -27.189 Base-Backbone interact. energy: -0.005 local terms energy: -33.700056 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -7.538 flat angles P-C4'-P energy: -5.199 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -110.854951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.854951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.254951 (E_RNA) where: Base-Base interactions energy: -59.651 where: short stacking energy: -20.627 Base-Backbone interact. energy: -0.986 local terms energy: -28.617435 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -6.631 flat angles C4'-P-C4' energy: -4.347 flat angles P-C4'-P energy: -3.757 tors. eta vs tors. theta energy: -6.241 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -132.663999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.663999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.063999 (E_RNA) where: Base-Base interactions energy: -77.926 where: short stacking energy: -32.710 Base-Backbone interact. energy: -1.181 local terms energy: -31.957272 where: bonds (distance) C4'-P energy: -6.073 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -6.747 flat angles P-C4'-P energy: -4.549 tors. eta vs tors. theta energy: -6.826 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -120.042268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.042268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.282139 (E_RNA) where: Base-Base interactions energy: -64.631 where: short stacking energy: -27.053 Base-Backbone interact. energy: -0.000 local terms energy: -35.650956 where: bonds (distance) C4'-P energy: -6.607 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -7.427 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -7.556 Dist. restrs. and SS energy: -19.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -123.212511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.212511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.612511 (E_RNA) where: Base-Base interactions energy: -72.874 where: short stacking energy: -32.009 Base-Backbone interact. energy: -0.001 local terms energy: -28.737570 where: bonds (distance) C4'-P energy: -6.445 bonds (distance) P-C4' energy: -3.669 flat angles C4'-P-C4' energy: -8.417 flat angles P-C4'-P energy: -3.134 tors. eta vs tors. theta energy: -7.073 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -119.039071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.039071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.439071 (E_RNA) where: Base-Base interactions energy: -66.097 where: short stacking energy: -22.206 Base-Backbone interact. energy: -0.025 local terms energy: -31.317098 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -7.833 flat angles C4'-P-C4' energy: -7.505 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -1.939 Dist. restrs. and SS energy: -21.600 (S_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: 424 Temperature: 1.100000 Total energy: -125.333183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.333183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.733183 (E_RNA) where: Base-Base interactions energy: -67.821 where: short stacking energy: -26.686 Base-Backbone interact. energy: -0.003 local terms energy: -35.909310 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.796 flat angles C4'-P-C4' energy: -9.331 flat angles P-C4'-P energy: -3.042 tors. eta vs tors. theta energy: -7.417 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -119.440853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.440853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.840853 (E_RNA) where: Base-Base interactions energy: -64.221 where: short stacking energy: -27.366 Base-Backbone interact. energy: 0.010 local terms energy: -33.630565 where: bonds (distance) C4'-P energy: -7.819 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -4.958 flat angles P-C4'-P energy: -5.313 tors. eta vs tors. theta energy: -7.033 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -118.642876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.642876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.908186 (E_RNA) where: Base-Base interactions energy: -69.188 where: short stacking energy: -34.912 Base-Backbone interact. energy: -0.007 local terms energy: -29.712789 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -7.699 flat angles C4'-P-C4' energy: -5.090 flat angles P-C4'-P energy: -1.264 tors. eta vs tors. theta energy: -8.109 Dist. restrs. and SS energy: -19.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -121.656244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.656244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.283227 (E_RNA) where: Base-Base interactions energy: -68.962 where: short stacking energy: -28.194 Base-Backbone interact. energy: -0.012 local terms energy: -35.309482 where: bonds (distance) C4'-P energy: -8.172 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -6.630 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -5.589 Dist. restrs. and SS energy: -17.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -112.493310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.493310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.893310 (E_RNA) where: Base-Base interactions energy: -60.562 where: short stacking energy: -23.911 Base-Backbone interact. energy: -0.180 local terms energy: -30.150767 where: bonds (distance) C4'-P energy: -6.164 bonds (distance) P-C4' energy: -7.227 flat angles C4'-P-C4' energy: -6.487 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -5.404 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -111.673254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.673254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.073254 (E_RNA) where: Base-Base interactions energy: -69.898 where: short stacking energy: -25.751 Base-Backbone interact. energy: -0.002 local terms energy: -20.173808 where: bonds (distance) C4'-P energy: -4.359 bonds (distance) P-C4' energy: -2.749 flat angles C4'-P-C4' energy: -7.065 flat angles P-C4'-P energy: -2.685 tors. eta vs tors. theta energy: -3.316 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -127.539661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.539661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.939661 (E_RNA) where: Base-Base interactions energy: -69.337 where: short stacking energy: -31.538 Base-Backbone interact. energy: -0.000 local terms energy: -36.603083 where: bonds (distance) C4'-P energy: -6.279 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -7.356 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: -8.495 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -124.291858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.291858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.691858 (E_RNA) where: Base-Base interactions energy: -70.537 where: short stacking energy: -29.470 Base-Backbone interact. energy: -0.002 local terms energy: -32.152759 where: bonds (distance) C4'-P energy: -5.423 bonds (distance) P-C4' energy: -7.150 flat angles C4'-P-C4' energy: -7.858 flat angles P-C4'-P energy: -3.561 tors. eta vs tors. theta energy: -8.161 Dist. restrs. and SS energy: -21.600 (S_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: 425 Temperature: 1.000000 Total energy: -121.931649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.931649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.143783 (E_RNA) where: Base-Base interactions energy: -65.044 where: short stacking energy: -30.458 Base-Backbone interact. energy: -0.000 local terms energy: -37.099611 where: bonds (distance) C4'-P energy: -9.260 bonds (distance) P-C4' energy: -8.221 flat angles C4'-P-C4' energy: -8.240 flat angles P-C4'-P energy: -4.546 tors. eta vs tors. theta energy: -6.833 Dist. restrs. and SS energy: -19.788 (S_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: 425 Temperature: 1.050000 Total energy: -125.684347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.684347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.114696 (E_RNA) where: Base-Base interactions energy: -70.790 where: short stacking energy: -37.720 Base-Backbone interact. energy: -0.000 local terms energy: -35.325037 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -7.760 flat angles C4'-P-C4' energy: -7.671 flat angles P-C4'-P energy: -2.603 tors. eta vs tors. theta energy: -8.564 Dist. restrs. and SS energy: -19.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -115.248522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.248522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.648522 (E_RNA) where: Base-Base interactions energy: -62.561 where: short stacking energy: -23.338 Base-Backbone interact. energy: -0.036 local terms energy: -31.050926 where: bonds (distance) C4'-P energy: -7.038 bonds (distance) P-C4' energy: -9.032 flat angles C4'-P-C4' energy: -6.464 flat angles P-C4'-P energy: -4.354 tors. eta vs tors. theta energy: -4.164 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -116.607613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.607613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.007613 (E_RNA) where: Base-Base interactions energy: -66.462 where: short stacking energy: -29.476 Base-Backbone interact. energy: -0.907 local terms energy: -27.638674 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -4.614 flat angles C4'-P-C4' energy: -6.648 flat angles P-C4'-P energy: -3.782 tors. eta vs tors. theta energy: -5.416 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -116.850269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.850269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.250269 (E_RNA) where: Base-Base interactions energy: -62.871 where: short stacking energy: -23.448 Base-Backbone interact. energy: -0.001 local terms energy: -32.378352 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -6.730 flat angles P-C4'-P energy: -3.305 tors. eta vs tors. theta energy: -5.522 Dist. restrs. and SS energy: -21.600 (S_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: 1.250000 Total energy: -120.134397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.134397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.534397 (E_RNA) where: Base-Base interactions energy: -68.698 where: short stacking energy: -29.069 Base-Backbone interact. energy: -0.012 local terms energy: -29.824903 where: bonds (distance) C4'-P energy: -6.788 bonds (distance) P-C4' energy: -6.092 flat angles C4'-P-C4' energy: -7.448 flat angles P-C4'-P energy: -3.748 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -108.330208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.330208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.949866 (E_RNA) where: Base-Base interactions energy: -58.370 where: short stacking energy: -27.746 Base-Backbone interact. energy: -0.537 local terms energy: -30.042251 where: bonds (distance) C4'-P energy: -4.968 bonds (distance) P-C4' energy: -6.693 flat angles C4'-P-C4' energy: -6.656 flat angles P-C4'-P energy: -5.149 tors. eta vs tors. theta energy: -6.577 Dist. restrs. and SS energy: -19.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -110.115392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.115392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.481203 (E_RNA) where: Base-Base interactions energy: -64.648 where: short stacking energy: -25.338 Base-Backbone interact. energy: -0.001 local terms energy: -27.832858 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -7.066 flat angles C4'-P-C4' energy: -5.916 flat angles P-C4'-P energy: -1.466 tors. eta vs tors. theta energy: -5.585 Dist. restrs. and SS energy: -17.634 (S_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: 426 Temperature: 0.900000 Total energy: -128.996853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.996853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.396853 (E_RNA) where: Base-Base interactions energy: -72.604 where: short stacking energy: -30.331 Base-Backbone interact. energy: -0.001 local terms energy: -34.792665 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -5.591 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -7.067 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -126.880452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.880452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.280452 (E_RNA) where: Base-Base interactions energy: -68.275 where: short stacking energy: -30.730 Base-Backbone interact. energy: -0.448 local terms energy: -36.557252 where: bonds (distance) C4'-P energy: -6.635 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -9.117 flat angles P-C4'-P energy: -4.458 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: -21.600 (S_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: 426 Temperature: 1.000000 Total energy: -124.492906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.492906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.835000 (E_RNA) where: Base-Base interactions energy: -68.919 where: short stacking energy: -35.693 Base-Backbone interact. energy: -0.000 local terms energy: -35.916450 where: bonds (distance) C4'-P energy: -6.743 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -7.468 flat angles P-C4'-P energy: -5.518 tors. eta vs tors. theta energy: -8.001 Dist. restrs. and SS energy: -19.658 (S_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: 426 Temperature: 1.050000 Total energy: -121.974307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.974307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.374307 (E_RNA) where: Base-Base interactions energy: -66.923 where: short stacking energy: -26.824 Base-Backbone interact. energy: -0.001 local terms energy: -33.450922 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -8.731 flat angles P-C4'-P energy: -2.371 tors. eta vs tors. theta energy: -6.912 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -119.890281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.890281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.290281 (E_RNA) where: Base-Base interactions energy: -64.783 where: short stacking energy: -27.190 Base-Backbone interact. energy: -0.005 local terms energy: -33.502747 where: bonds (distance) C4'-P energy: -6.898 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -8.751 flat angles P-C4'-P energy: -4.650 tors. eta vs tors. theta energy: -4.666 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -115.658522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.658522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.058522 (E_RNA) where: Base-Base interactions energy: -66.363 where: short stacking energy: -24.501 Base-Backbone interact. energy: -1.073 local terms energy: -26.622087 where: bonds (distance) C4'-P energy: -7.005 bonds (distance) P-C4' energy: -4.889 flat angles C4'-P-C4' energy: -7.230 flat angles P-C4'-P energy: -4.828 tors. eta vs tors. theta energy: -2.671 Dist. restrs. and SS energy: -21.600 (S_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: 1.200000 Total energy: -119.334335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.334335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.550204 (E_RNA) where: Base-Base interactions energy: -69.728 where: short stacking energy: -31.880 Base-Backbone interact. energy: -0.000 local terms energy: -29.822221 where: bonds (distance) C4'-P energy: -4.410 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -4.491 flat angles P-C4'-P energy: -4.742 tors. eta vs tors. theta energy: -8.159 Dist. restrs. and SS energy: -19.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -118.918999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.918999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.318999 (E_RNA) where: Base-Base interactions energy: -68.455 where: short stacking energy: -31.680 Base-Backbone interact. energy: -0.000 local terms energy: -28.863382 where: bonds (distance) C4'-P energy: -6.024 bonds (distance) P-C4' energy: -7.082 flat angles C4'-P-C4' energy: -2.597 flat angles P-C4'-P energy: -3.714 tors. eta vs tors. theta energy: -9.446 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -115.391995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.391995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.777481 (E_RNA) where: Base-Base interactions energy: -66.984 where: short stacking energy: -20.822 Base-Backbone interact. energy: -0.273 local terms energy: -28.520289 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -6.722 flat angles P-C4'-P energy: -2.996 tors. eta vs tors. theta energy: -4.009 Dist. restrs. and SS energy: -19.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -105.250872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.250872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.627483 (E_RNA) where: Base-Base interactions energy: -60.747 where: short stacking energy: -24.558 Base-Backbone interact. energy: 0.568 local terms energy: -25.449240 where: bonds (distance) C4'-P energy: -5.084 bonds (distance) P-C4' energy: -7.070 flat angles C4'-P-C4' energy: -4.076 flat angles P-C4'-P energy: -4.070 tors. eta vs tors. theta energy: -5.150 Dist. restrs. and SS energy: -19.623 (S_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: 427 Temperature: 0.900000 Total energy: -128.753565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.753565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.153565 (E_RNA) where: Base-Base interactions energy: -68.835 where: short stacking energy: -31.111 Base-Backbone interact. energy: -0.731 local terms energy: -37.587365 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -7.608 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -8.418 Dist. restrs. and SS energy: -21.600 (S_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: 0.950000 Total energy: -126.735552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.735552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.946671 (E_RNA) where: Base-Base interactions energy: -70.368 where: short stacking energy: -26.501 Base-Backbone interact. energy: -0.634 local terms energy: -35.944898 where: bonds (distance) C4'-P energy: -5.112 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -6.980 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -7.621 Dist. restrs. and SS energy: -19.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -125.237037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.237037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.637037 (E_RNA) where: Base-Base interactions energy: -70.295 where: short stacking energy: -33.897 Base-Backbone interact. energy: -0.000 local terms energy: -33.342093 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -5.800 flat angles C4'-P-C4' energy: -7.594 flat angles P-C4'-P energy: -5.340 tors. eta vs tors. theta energy: -7.802 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -125.157977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.157977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.557977 (E_RNA) where: Base-Base interactions energy: -67.766 where: short stacking energy: -33.285 Base-Backbone interact. energy: -1.181 local terms energy: -34.610766 where: bonds (distance) C4'-P energy: -6.084 bonds (distance) P-C4' energy: -6.520 flat angles C4'-P-C4' energy: -8.323 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: -21.600 (S_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: 427 Temperature: 1.100000 Total energy: -121.556143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.556143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.956143 (E_RNA) where: Base-Base interactions energy: -66.654 where: short stacking energy: -32.257 Base-Backbone interact. energy: -1.054 local terms energy: -32.248591 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -4.455 flat angles C4'-P-C4' energy: -7.430 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -6.178 Dist. restrs. and SS energy: -21.600 (S_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: 427 Temperature: 1.150000 Total energy: -121.419474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.419474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.635983 (E_RNA) where: Base-Base interactions energy: -67.004 where: short stacking energy: -30.617 Base-Backbone interact. energy: -0.000 local terms energy: -34.631975 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -6.897 flat angles P-C4'-P energy: -3.634 tors. eta vs tors. theta energy: -7.836 Dist. restrs. and SS energy: -19.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -116.912788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.912788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.312788 (E_RNA) where: Base-Base interactions energy: -66.565 where: short stacking energy: -24.717 Base-Backbone interact. energy: -0.193 local terms energy: -28.555262 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -7.269 flat angles C4'-P-C4' energy: -7.945 flat angles P-C4'-P energy: -3.584 tors. eta vs tors. theta energy: -2.588 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -112.188238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.188238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.666424 (E_RNA) where: Base-Base interactions energy: -62.447 where: short stacking energy: -22.722 Base-Backbone interact. energy: 0.961 local terms energy: -33.180140 where: bonds (distance) C4'-P energy: -5.463 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -6.461 flat angles P-C4'-P energy: -5.881 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: -17.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -122.561384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.561384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.961384 (E_RNA) where: Base-Base interactions energy: -66.025 where: short stacking energy: -29.434 Base-Backbone interact. energy: -0.100 local terms energy: -34.836116 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -6.327 flat angles P-C4'-P energy: -2.911 tors. eta vs tors. theta energy: -8.390 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -108.788289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.788289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.188289 (E_RNA) where: Base-Base interactions energy: -62.842 where: short stacking energy: -23.514 Base-Backbone interact. energy: -0.001 local terms energy: -24.345543 where: bonds (distance) C4'-P energy: -6.759 bonds (distance) P-C4' energy: -4.280 flat angles C4'-P-C4' energy: -3.361 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -129.556102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.556102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.787215 (E_RNA) where: Base-Base interactions energy: -74.118 where: short stacking energy: -29.285 Base-Backbone interact. energy: -0.004 local terms energy: -35.665850 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.901 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -5.632 Dist. restrs. and SS energy: -19.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -130.865340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.865340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.265340 (E_RNA) where: Base-Base interactions energy: -72.705 where: short stacking energy: -33.274 Base-Backbone interact. energy: -0.000 local terms energy: -36.559762 where: bonds (distance) C4'-P energy: -7.253 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.674 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -128.587417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.587417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.987417 (E_RNA) where: Base-Base interactions energy: -76.180 where: short stacking energy: -27.337 Base-Backbone interact. energy: -0.000 local terms energy: -30.806994 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -7.663 flat angles P-C4'-P energy: -0.747 tors. eta vs tors. theta energy: -6.354 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -121.998810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.998810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.398810 (E_RNA) where: Base-Base interactions energy: -67.789 where: short stacking energy: -30.573 Base-Backbone interact. energy: -0.001 local terms energy: -32.608723 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -8.156 flat angles C4'-P-C4' energy: -6.064 flat angles P-C4'-P energy: -1.481 tors. eta vs tors. theta energy: -7.994 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -120.279766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.279766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.679766 (E_RNA) where: Base-Base interactions energy: -62.017 where: short stacking energy: -26.059 Base-Backbone interact. energy: -0.001 local terms energy: -36.662173 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -8.106 flat angles C4'-P-C4' energy: -6.982 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -118.078226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.078226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.478226 (E_RNA) where: Base-Base interactions energy: -61.524 where: short stacking energy: -22.748 Base-Backbone interact. energy: -0.103 local terms energy: -34.851280 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -6.430 flat angles P-C4'-P energy: -4.565 tors. eta vs tors. theta energy: -6.540 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -118.061808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.061808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.549290 (E_RNA) where: Base-Base interactions energy: -67.805 where: short stacking energy: -29.257 Base-Backbone interact. energy: -0.001 local terms energy: -30.743802 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -7.086 flat angles P-C4'-P energy: -2.742 tors. eta vs tors. theta energy: -5.173 Dist. restrs. and SS energy: -19.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -114.839283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.839283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.239283 (E_RNA) where: Base-Base interactions energy: -64.974 where: short stacking energy: -21.583 Base-Backbone interact. energy: -0.072 local terms energy: -28.193534 where: bonds (distance) C4'-P energy: -5.029 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -8.727 flat angles P-C4'-P energy: -6.127 tors. eta vs tors. theta energy: 0.111 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -123.703640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.703640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.103640 (E_RNA) where: Base-Base interactions energy: -73.850 where: short stacking energy: -31.592 Base-Backbone interact. energy: -0.165 local terms energy: -28.089337 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -6.198 flat angles C4'-P-C4' energy: -7.269 flat angles P-C4'-P energy: -4.472 tors. eta vs tors. theta energy: -3.779 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -108.984816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.984816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.384816 (E_RNA) where: Base-Base interactions energy: -63.071 where: short stacking energy: -24.520 Base-Backbone interact. energy: -0.318 local terms energy: -23.995991 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -4.790 flat angles C4'-P-C4' energy: -4.908 flat angles P-C4'-P energy: -2.945 tors. eta vs tors. theta energy: -4.670 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -127.000536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.000536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.400536 (E_RNA) where: Base-Base interactions energy: -71.153 where: short stacking energy: -33.151 Base-Backbone interact. energy: -0.001 local terms energy: -34.246900 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -7.041 flat angles P-C4'-P energy: -1.237 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -126.912323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.912323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.312323 (E_RNA) where: Base-Base interactions energy: -68.769 where: short stacking energy: -34.038 Base-Backbone interact. energy: -0.000 local terms energy: -36.543011 where: bonds (distance) C4'-P energy: -5.836 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -9.206 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -124.602451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.602451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.002451 (E_RNA) where: Base-Base interactions energy: -70.662 where: short stacking energy: -23.990 Base-Backbone interact. energy: -0.001 local terms energy: -32.339392 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -7.979 flat angles P-C4'-P energy: -4.644 tors. eta vs tors. theta energy: -5.626 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -123.438044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.438044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.838044 (E_RNA) where: Base-Base interactions energy: -68.738 where: short stacking energy: -25.730 Base-Backbone interact. energy: -0.001 local terms energy: -33.099502 where: bonds (distance) C4'-P energy: -7.278 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.643 flat angles P-C4'-P energy: -1.224 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -123.885881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.885881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.285881 (E_RNA) where: Base-Base interactions energy: -69.730 where: short stacking energy: -29.305 Base-Backbone interact. energy: -0.000 local terms energy: -32.555774 where: bonds (distance) C4'-P energy: -6.902 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.282 flat angles P-C4'-P energy: -1.286 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -117.158834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.158834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.371489 (E_RNA) where: Base-Base interactions energy: -64.649 where: short stacking energy: -26.373 Base-Backbone interact. energy: 0.818 local terms energy: -33.540330 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -7.864 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -4.990 Dist. restrs. and SS energy: -19.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -119.859766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.859766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.259766 (E_RNA) where: Base-Base interactions energy: -65.344 where: short stacking energy: -26.112 Base-Backbone interact. energy: -0.019 local terms energy: -32.896679 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -6.156 flat angles C4'-P-C4' energy: -5.771 flat angles P-C4'-P energy: -5.304 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: -21.600 (S_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: 429 Temperature: 1.250000 Total energy: -111.840160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.840160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.150856 (E_RNA) where: Base-Base interactions energy: -58.503 where: short stacking energy: -21.746 Base-Backbone interact. energy: -0.002 local terms energy: -33.646732 where: bonds (distance) C4'-P energy: -8.590 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -8.129 flat angles P-C4'-P energy: -3.102 tors. eta vs tors. theta energy: -5.443 Dist. restrs. and SS energy: -19.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -117.420696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.420696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.820696 (E_RNA) where: Base-Base interactions energy: -68.725 where: short stacking energy: -30.421 Base-Backbone interact. energy: -0.051 local terms energy: -27.045046 where: bonds (distance) C4'-P energy: -5.540 bonds (distance) P-C4' energy: -7.491 flat angles C4'-P-C4' energy: -6.814 flat angles P-C4'-P energy: -3.215 tors. eta vs tors. theta energy: -3.986 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -113.344352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.344352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.602089 (E_RNA) where: Base-Base interactions energy: -66.173 where: short stacking energy: -31.113 Base-Backbone interact. energy: -0.222 local terms energy: -29.207597 where: bonds (distance) C4'-P energy: -0.808 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -8.449 flat angles P-C4'-P energy: -4.088 tors. eta vs tors. theta energy: -6.729 Dist. restrs. and SS energy: -17.742 (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: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -125.336021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.336021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.736021 (E_RNA) where: Base-Base interactions energy: -75.377 where: short stacking energy: -25.834 Base-Backbone interact. energy: -0.003 local terms energy: -28.356542 where: bonds (distance) C4'-P energy: -6.483 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -7.656 flat angles P-C4'-P energy: -3.437 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: -21.600 (S_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: 0.950000 Total energy: -126.673037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.673037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.073037 (E_RNA) where: Base-Base interactions energy: -74.211 where: short stacking energy: -31.135 Base-Backbone interact. energy: -1.017 local terms energy: -29.845054 where: bonds (distance) C4'-P energy: -5.610 bonds (distance) P-C4' energy: -3.520 flat angles C4'-P-C4' energy: -6.501 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -6.768 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -125.373122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.373122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.773122 (E_RNA) where: Base-Base interactions energy: -66.530 where: short stacking energy: -25.394 Base-Backbone interact. energy: -0.001 local terms energy: -37.242060 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -6.323 flat angles P-C4'-P energy: -5.636 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: -21.600 (S_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: 1.050000 Total energy: -121.981252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.981252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.381252 (E_RNA) where: Base-Base interactions energy: -66.497 where: short stacking energy: -28.956 Base-Backbone interact. energy: -0.378 local terms energy: -33.505478 where: bonds (distance) C4'-P energy: -5.962 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -7.207 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -4.855 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -123.059443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.059443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.459443 (E_RNA) where: Base-Base interactions energy: -66.385 where: short stacking energy: -31.971 Base-Backbone interact. energy: -0.612 local terms energy: -34.462412 where: bonds (distance) C4'-P energy: -7.198 bonds (distance) P-C4' energy: -4.754 flat angles C4'-P-C4' energy: -8.037 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -8.200 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -118.716375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.716375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.116375 (E_RNA) where: Base-Base interactions energy: -61.420 where: short stacking energy: -27.503 Base-Backbone interact. energy: -0.149 local terms energy: -35.547486 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -6.364 flat angles P-C4'-P energy: -3.994 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -121.753391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.753391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.153391 (E_RNA) where: Base-Base interactions energy: -64.859 where: short stacking energy: -26.908 Base-Backbone interact. energy: -0.001 local terms energy: -35.293320 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -6.775 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -6.675 Dist. restrs. and SS energy: -21.600 (S_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: 430 Temperature: 1.250000 Total energy: -118.246715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.246715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.646715 (E_RNA) where: Base-Base interactions energy: -66.671 where: short stacking energy: -24.591 Base-Backbone interact. energy: -0.071 local terms energy: -29.904063 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -5.901 flat angles C4'-P-C4' energy: -6.985 flat angles P-C4'-P energy: -3.442 tors. eta vs tors. theta energy: -6.663 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -111.609290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.609290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.015424 (E_RNA) where: Base-Base interactions energy: -62.771 where: short stacking energy: -33.694 Base-Backbone interact. energy: -0.000 local terms energy: -31.244552 where: bonds (distance) C4'-P energy: -5.091 bonds (distance) P-C4' energy: -6.519 flat angles C4'-P-C4' energy: -5.647 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -9.001 Dist. restrs. and SS energy: -17.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -113.280462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.280462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.680462 (E_RNA) where: Base-Base interactions energy: -65.890 where: short stacking energy: -31.049 Base-Backbone interact. energy: -0.001 local terms energy: -25.789099 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -4.920 flat angles C4'-P-C4' energy: -6.340 flat angles P-C4'-P energy: -1.027 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -126.824917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.824917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.224917 (E_RNA) where: Base-Base interactions energy: -73.102 where: short stacking energy: -22.023 Base-Backbone interact. energy: -0.917 local terms energy: -31.206820 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -6.809 flat angles C4'-P-C4' energy: -7.740 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -124.380364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.380364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.780364 (E_RNA) where: Base-Base interactions energy: -73.495 where: short stacking energy: -36.234 Base-Backbone interact. energy: -0.000 local terms energy: -29.285004 where: bonds (distance) C4'-P energy: -5.308 bonds (distance) P-C4' energy: -5.966 flat angles C4'-P-C4' energy: -6.140 flat angles P-C4'-P energy: -4.419 tors. eta vs tors. theta energy: -7.452 Dist. restrs. and SS energy: -21.600 (S_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: 431 Temperature: 1.000000 Total energy: -126.044758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.044758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.444758 (E_RNA) where: Base-Base interactions energy: -69.941 where: short stacking energy: -32.749 Base-Backbone interact. energy: -0.550 local terms energy: -33.953920 where: bonds (distance) C4'-P energy: -5.431 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -6.727 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -121.952095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.952095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.352095 (E_RNA) where: Base-Base interactions energy: -66.184 where: short stacking energy: -30.487 Base-Backbone interact. energy: -0.000 local terms energy: -34.167908 where: bonds (distance) C4'-P energy: -6.607 bonds (distance) P-C4' energy: -7.496 flat angles C4'-P-C4' energy: -8.720 flat angles P-C4'-P energy: -2.968 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: -21.600 (S_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: 431 Temperature: 1.100000 Total energy: -120.193364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.193364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.421357 (E_RNA) where: Base-Base interactions energy: -68.440 where: short stacking energy: -26.125 Base-Backbone interact. energy: -0.001 local terms energy: -31.979885 where: bonds (distance) C4'-P energy: -6.175 bonds (distance) P-C4' energy: -5.521 flat angles C4'-P-C4' energy: -8.159 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: -19.772 (S_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: 431 Temperature: 1.150000 Total energy: -120.535598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.535598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.935598 (E_RNA) where: Base-Base interactions energy: -66.120 where: short stacking energy: -28.889 Base-Backbone interact. energy: -0.001 local terms energy: -32.815353 where: bonds (distance) C4'-P energy: -7.215 bonds (distance) P-C4' energy: -6.410 flat angles C4'-P-C4' energy: -7.772 flat angles P-C4'-P energy: -4.527 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -114.301887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.301887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.831639 (E_RNA) where: Base-Base interactions energy: -69.968 where: short stacking energy: -37.112 Base-Backbone interact. energy: -0.001 local terms energy: -26.862907 where: bonds (distance) C4'-P energy: -6.325 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -4.600 flat angles P-C4'-P energy: 1.039 tors. eta vs tors. theta energy: -7.917 Dist. restrs. and SS energy: -17.470 (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: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -118.612068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.612068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.890757 (E_RNA) where: Base-Base interactions energy: -64.318 where: short stacking energy: -26.516 Base-Backbone interact. energy: -0.000 local terms energy: -34.572310 where: bonds (distance) C4'-P energy: -5.386 bonds (distance) P-C4' energy: -7.920 flat angles C4'-P-C4' energy: -8.749 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: -19.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -119.266176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.266176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.666176 (E_RNA) where: Base-Base interactions energy: -66.439 where: short stacking energy: -31.991 Base-Backbone interact. energy: -0.000 local terms energy: -31.227121 where: bonds (distance) C4'-P energy: -6.105 bonds (distance) P-C4' energy: -7.501 flat angles C4'-P-C4' energy: -7.254 flat angles P-C4'-P energy: -5.375 tors. eta vs tors. theta energy: -4.991 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -108.622129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.622129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.022129 (E_RNA) where: Base-Base interactions energy: -59.527 where: short stacking energy: -21.094 Base-Backbone interact. energy: -0.046 local terms energy: -27.448750 where: bonds (distance) C4'-P energy: -7.066 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -7.014 flat angles P-C4'-P energy: -5.666 tors. eta vs tors. theta energy: -0.348 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -125.675525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.675525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.075525 (E_RNA) where: Base-Base interactions energy: -71.437 where: short stacking energy: -27.149 Base-Backbone interact. energy: -0.007 local terms energy: -32.631374 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -6.162 flat angles P-C4'-P energy: -4.726 tors. eta vs tors. theta energy: -5.716 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -128.642289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.642289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.042289 (E_RNA) where: Base-Base interactions energy: -66.589 where: short stacking energy: -32.907 Base-Backbone interact. energy: -0.907 local terms energy: -39.545991 where: bonds (distance) C4'-P energy: -8.192 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -8.138 flat angles P-C4'-P energy: -5.549 tors. eta vs tors. theta energy: -8.368 Dist. restrs. and SS energy: -21.600 (S_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: 432 Temperature: 1.000000 Total energy: -122.699175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.699175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.099175 (E_RNA) where: Base-Base interactions energy: -65.243 where: short stacking energy: -30.270 Base-Backbone interact. energy: -0.865 local terms energy: -34.990734 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -8.091 flat angles P-C4'-P energy: -5.310 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -127.221697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.221697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.621697 (E_RNA) where: Base-Base interactions energy: -71.401 where: short stacking energy: -30.733 Base-Backbone interact. energy: -0.839 local terms energy: -33.382458 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -8.510 flat angles C4'-P-C4' energy: -7.023 flat angles P-C4'-P energy: -3.427 tors. eta vs tors. theta energy: -6.026 Dist. restrs. and SS energy: -21.600 (S_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: 432 Temperature: 1.100000 Total energy: -120.538786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.538786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.938786 (E_RNA) where: Base-Base interactions energy: -67.790 where: short stacking energy: -24.330 Base-Backbone interact. energy: -0.003 local terms energy: -31.145096 where: bonds (distance) C4'-P energy: -5.858 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -6.697 flat angles P-C4'-P energy: -5.116 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: -21.600 (S_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: 432 Temperature: 1.150000 Total energy: -122.136182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.136182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.536182 (E_RNA) where: Base-Base interactions energy: -70.828 where: short stacking energy: -31.110 Base-Backbone interact. energy: -0.000 local terms energy: -29.707487 where: bonds (distance) C4'-P energy: -5.258 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -5.383 flat angles P-C4'-P energy: -1.373 tors. eta vs tors. theta energy: -9.156 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -115.135498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.135498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.535498 (E_RNA) where: Base-Base interactions energy: -62.766 where: short stacking energy: -26.818 Base-Backbone interact. energy: -0.000 local terms energy: -30.769719 where: bonds (distance) C4'-P energy: -5.812 bonds (distance) P-C4' energy: -4.898 flat angles C4'-P-C4' energy: -7.668 flat angles P-C4'-P energy: -5.336 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -108.288590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.288590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.688590 (E_RNA) where: Base-Base interactions energy: -55.238 where: short stacking energy: -16.297 Base-Backbone interact. energy: -0.054 local terms energy: -31.396444 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -8.520 flat angles C4'-P-C4' energy: -8.262 flat angles P-C4'-P energy: -3.177 tors. eta vs tors. theta energy: -2.740 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -108.494054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.494054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.894054 (E_RNA) where: Base-Base interactions energy: -58.884 where: short stacking energy: -15.058 Base-Backbone interact. energy: -0.101 local terms energy: -27.909432 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -5.251 flat angles P-C4'-P energy: -6.667 tors. eta vs tors. theta energy: -0.234 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -104.523167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.523167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.923167 (E_RNA) where: Base-Base interactions energy: -57.848 where: short stacking energy: -13.958 Base-Backbone interact. energy: -0.164 local terms energy: -24.911008 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -5.989 flat angles C4'-P-C4' energy: -6.629 flat angles P-C4'-P energy: -4.312 tors. eta vs tors. theta energy: 0.522 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -128.095397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.095397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.495397 (E_RNA) where: Base-Base interactions energy: -69.582 where: short stacking energy: -30.289 Base-Backbone interact. energy: -0.004 local terms energy: -36.909502 where: bonds (distance) C4'-P energy: -8.399 bonds (distance) P-C4' energy: -8.551 flat angles C4'-P-C4' energy: -7.990 flat angles P-C4'-P energy: -4.267 tors. eta vs tors. theta energy: -7.703 Dist. restrs. and SS energy: -21.600 (S_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: 0.950000 Total energy: -122.527728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.527728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.927728 (E_RNA) where: Base-Base interactions energy: -67.452 where: short stacking energy: -30.938 Base-Backbone interact. energy: -0.001 local terms energy: -33.475156 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -7.534 flat angles C4'-P-C4' energy: -6.285 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -5.766 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -125.489574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.489574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.889574 (E_RNA) where: Base-Base interactions energy: -70.713 where: short stacking energy: -26.506 Base-Backbone interact. energy: -0.850 local terms energy: -32.325730 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -4.507 flat angles C4'-P-C4' energy: -6.905 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -6.082 Dist. restrs. and SS energy: -21.600 (S_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: 433 Temperature: 1.050000 Total energy: -124.947680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.947680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.347680 (E_RNA) where: Base-Base interactions energy: -64.595 where: short stacking energy: -23.791 Base-Backbone interact. energy: -0.972 local terms energy: -37.780779 where: bonds (distance) C4'-P energy: -6.983 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -6.665 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -119.699694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.699694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.099694 (E_RNA) where: Base-Base interactions energy: -65.951 where: short stacking energy: -30.321 Base-Backbone interact. energy: -0.004 local terms energy: -32.144728 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -6.457 flat angles P-C4'-P energy: -0.936 tors. eta vs tors. theta energy: -8.538 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -119.291622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.291622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.691622 (E_RNA) where: Base-Base interactions energy: -65.379 where: short stacking energy: -25.823 Base-Backbone interact. energy: -0.017 local terms energy: -32.296402 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.273 flat angles P-C4'-P energy: -2.678 tors. eta vs tors. theta energy: -7.065 Dist. restrs. and SS energy: -21.600 (S_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: 433 Temperature: 1.200000 Total energy: -114.541140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.541140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.941140 (E_RNA) where: Base-Base interactions energy: -59.235 where: short stacking energy: -24.022 Base-Backbone interact. energy: -0.000 local terms energy: -33.706081 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -7.569 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -6.465 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -116.444404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.444404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.844404 (E_RNA) where: Base-Base interactions energy: -58.223 where: short stacking energy: -24.327 Base-Backbone interact. energy: -1.262 local terms energy: -35.359321 where: bonds (distance) C4'-P energy: -6.983 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -8.449 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -5.528 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -113.693473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.693473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.093473 (E_RNA) where: Base-Base interactions energy: -62.169 where: short stacking energy: -23.104 Base-Backbone interact. energy: -0.000 local terms energy: -29.924709 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -6.418 flat angles C4'-P-C4' energy: -5.148 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -4.647 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -105.778378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.778378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.178378 (E_RNA) where: Base-Base interactions energy: -57.343 where: short stacking energy: -18.019 Base-Backbone interact. energy: -0.335 local terms energy: -26.500227 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -6.715 flat angles C4'-P-C4' energy: -5.970 flat angles P-C4'-P energy: -1.563 tors. eta vs tors. theta energy: -4.026 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -125.175053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.175053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.575053 (E_RNA) where: Base-Base interactions energy: -73.995 where: short stacking energy: -29.455 Base-Backbone interact. energy: -0.002 local terms energy: -29.577856 where: bonds (distance) C4'-P energy: -6.068 bonds (distance) P-C4' energy: -7.374 flat angles C4'-P-C4' energy: -6.342 flat angles P-C4'-P energy: -2.903 tors. eta vs tors. theta energy: -6.892 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -128.388624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.388624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.788624 (E_RNA) where: Base-Base interactions energy: -71.642 where: short stacking energy: -35.871 Base-Backbone interact. energy: -0.001 local terms energy: -35.144865 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.950 flat angles P-C4'-P energy: -3.683 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -123.242349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.242349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.642349 (E_RNA) where: Base-Base interactions energy: -65.232 where: short stacking energy: -22.604 Base-Backbone interact. energy: 0.138 local terms energy: -36.548482 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -7.935 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: -5.761 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -125.821417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.821417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.221417 (E_RNA) where: Base-Base interactions energy: -72.060 where: short stacking energy: -33.406 Base-Backbone interact. energy: -1.055 local terms energy: -31.106558 where: bonds (distance) C4'-P energy: -6.666 bonds (distance) P-C4' energy: -7.556 flat angles C4'-P-C4' energy: -8.339 flat angles P-C4'-P energy: -2.743 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -119.538390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.538390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.938390 (E_RNA) where: Base-Base interactions energy: -67.689 where: short stacking energy: -28.204 Base-Backbone interact. energy: -0.354 local terms energy: -29.895244 where: bonds (distance) C4'-P energy: -6.070 bonds (distance) P-C4' energy: -4.097 flat angles C4'-P-C4' energy: -5.466 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -119.613809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.613809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.945880 (E_RNA) where: Base-Base interactions energy: -67.076 where: short stacking energy: -24.111 Base-Backbone interact. energy: -0.212 local terms energy: -32.657980 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -7.418 flat angles P-C4'-P energy: -3.988 tors. eta vs tors. theta energy: -5.080 Dist. restrs. and SS energy: -19.668 (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: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -116.197356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.197356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.401117 (E_RNA) where: Base-Base interactions energy: -62.453 where: short stacking energy: -32.746 Base-Backbone interact. energy: -0.000 local terms energy: -35.948469 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -8.285 flat angles P-C4'-P energy: -4.425 tors. eta vs tors. theta energy: -6.249 Dist. restrs. and SS energy: -17.796 (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: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -106.626894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.626894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.643282 (E_RNA) where: Base-Base interactions energy: -55.054 where: short stacking energy: -22.208 Base-Backbone interact. energy: -0.004 local terms energy: -33.585348 where: bonds (distance) C4'-P energy: -7.936 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -7.865 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: -17.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -105.365208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.365208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.765208 (E_RNA) where: Base-Base interactions energy: -57.457 where: short stacking energy: -23.164 Base-Backbone interact. energy: -0.000 local terms energy: -26.308056 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -8.523 flat angles C4'-P-C4' energy: -5.831 flat angles P-C4'-P energy: -2.194 tors. eta vs tors. theta energy: -2.759 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -105.451909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.451909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.851909 (E_RNA) where: Base-Base interactions energy: -59.373 where: short stacking energy: -19.878 Base-Backbone interact. energy: -0.088 local terms energy: -24.391535 where: bonds (distance) C4'-P energy: -4.248 bonds (distance) P-C4' energy: -6.066 flat angles C4'-P-C4' energy: -8.131 flat angles P-C4'-P energy: -4.917 tors. eta vs tors. theta energy: -1.030 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -126.119425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.119425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.519425 (E_RNA) where: Base-Base interactions energy: -71.911 where: short stacking energy: -29.578 Base-Backbone interact. energy: -0.635 local terms energy: -31.973078 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -7.509 flat angles C4'-P-C4' energy: -6.527 flat angles P-C4'-P energy: -4.709 tors. eta vs tors. theta energy: -5.169 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -124.593590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.593590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.993590 (E_RNA) where: Base-Base interactions energy: -67.950 where: short stacking energy: -31.556 Base-Backbone interact. energy: -0.001 local terms energy: -35.042138 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -5.887 flat angles P-C4'-P energy: -4.518 tors. eta vs tors. theta energy: -7.140 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -127.198585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.198585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.598585 (E_RNA) where: Base-Base interactions energy: -72.668 where: short stacking energy: -34.388 Base-Backbone interact. energy: -0.002 local terms energy: -32.928573 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -7.814 flat angles P-C4'-P energy: -3.123 tors. eta vs tors. theta energy: -7.577 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -128.859075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.859075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.259075 (E_RNA) where: Base-Base interactions energy: -76.796 where: short stacking energy: -22.757 Base-Backbone interact. energy: -0.306 local terms energy: -30.157263 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -6.516 flat angles P-C4'-P energy: -4.901 tors. eta vs tors. theta energy: -2.324 Dist. restrs. and SS energy: -21.600 (S_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: 1.100000 Total energy: -122.874373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.874373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.913642 (E_RNA) where: Base-Base interactions energy: -73.733 where: short stacking energy: -32.673 Base-Backbone interact. energy: -0.000 local terms energy: -31.180632 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -6.380 flat angles P-C4'-P energy: -1.949 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: -17.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -119.852957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.852957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.252957 (E_RNA) where: Base-Base interactions energy: -70.961 where: short stacking energy: -29.981 Base-Backbone interact. energy: -0.000 local terms energy: -27.291540 where: bonds (distance) C4'-P energy: -6.951 bonds (distance) P-C4' energy: -2.725 flat angles C4'-P-C4' energy: -5.292 flat angles P-C4'-P energy: -4.115 tors. eta vs tors. theta energy: -8.209 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -109.110175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.110175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.510175 (E_RNA) where: Base-Base interactions energy: -62.028 where: short stacking energy: -21.034 Base-Backbone interact. energy: -0.064 local terms energy: -25.417512 where: bonds (distance) C4'-P energy: -7.446 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.471 flat angles P-C4'-P energy: -0.413 tors. eta vs tors. theta energy: -0.972 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -119.799249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.799249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.199249 (E_RNA) where: Base-Base interactions energy: -66.999 where: short stacking energy: -27.608 Base-Backbone interact. energy: 0.107 local terms energy: -31.307404 where: bonds (distance) C4'-P energy: -5.758 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -5.404 flat angles P-C4'-P energy: -3.440 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -106.429357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.429357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.829357 (E_RNA) where: Base-Base interactions energy: -57.922 where: short stacking energy: -23.453 Base-Backbone interact. energy: 0.625 local terms energy: -27.532212 where: bonds (distance) C4'-P energy: -4.653 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -7.181 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -109.375283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.375283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.194681 (E_RNA) where: Base-Base interactions energy: -60.386 where: short stacking energy: -30.452 Base-Backbone interact. energy: -0.001 local terms energy: -31.807980 where: bonds (distance) C4'-P energy: -6.196 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -6.274 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: -5.632 Dist. restrs. and SS energy: -17.181 (S_DIST_RNA) chem. 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: -128.225722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.225722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.625722 (E_RNA) where: Base-Base interactions energy: -69.144 where: short stacking energy: -30.011 Base-Backbone interact. energy: -0.000 local terms energy: -37.481413 where: bonds (distance) C4'-P energy: -7.314 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -6.430 Dist. restrs. and SS energy: -21.600 (S_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: 0.950000 Total energy: -125.460913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.460913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860913 (E_RNA) where: Base-Base interactions energy: -66.839 where: short stacking energy: -30.342 Base-Backbone interact. energy: -0.055 local terms energy: -36.966963 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -8.660 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -6.793 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -126.425056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.425056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.825056 (E_RNA) where: Base-Base interactions energy: -69.093 where: short stacking energy: -33.435 Base-Backbone interact. energy: -0.122 local terms energy: -35.610153 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -8.135 flat angles P-C4'-P energy: -5.408 tors. eta vs tors. theta energy: -6.785 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -126.419573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.419573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.819573 (E_RNA) where: Base-Base interactions energy: -66.397 where: short stacking energy: -30.288 Base-Backbone interact. energy: -0.786 local terms energy: -37.636470 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -8.789 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -117.110284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.110284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.510284 (E_RNA) where: Base-Base interactions energy: -60.813 where: short stacking energy: -27.260 Base-Backbone interact. energy: -0.358 local terms energy: -34.338989 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -6.760 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -3.947 Dist. restrs. and SS energy: -21.600 (S_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: 436 Temperature: 1.150000 Total energy: -122.074713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.074713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.474713 (E_RNA) where: Base-Base interactions energy: -66.438 where: short stacking energy: -29.349 Base-Backbone interact. energy: -0.001 local terms energy: -34.035119 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -4.294 flat angles C4'-P-C4' energy: -8.551 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -6.739 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -120.114795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.114795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.514795 (E_RNA) where: Base-Base interactions energy: -67.640 where: short stacking energy: -24.643 Base-Backbone interact. energy: 0.098 local terms energy: -30.973774 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -5.667 flat angles C4'-P-C4' energy: -7.959 flat angles P-C4'-P energy: -3.624 tors. eta vs tors. theta energy: -5.809 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -111.812006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.812006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.212006 (E_RNA) where: Base-Base interactions energy: -57.237 where: short stacking energy: -20.903 Base-Backbone interact. energy: -0.125 local terms energy: -32.849824 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -8.514 flat angles C4'-P-C4' energy: -8.584 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -3.737 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -114.388079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.388079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.788079 (E_RNA) where: Base-Base interactions energy: -63.586 where: short stacking energy: -22.917 Base-Backbone interact. energy: -0.384 local terms energy: -28.818513 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -4.861 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -5.391 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -107.540568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.540568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.940568 (E_RNA) where: Base-Base interactions energy: -59.331 where: short stacking energy: -26.217 Base-Backbone interact. energy: -0.082 local terms energy: -26.528510 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -7.641 flat angles C4'-P-C4' energy: -3.537 flat angles P-C4'-P energy: -2.693 tors. eta vs tors. theta energy: -4.440 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -127.637653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.637653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.093364 (E_RNA) where: Base-Base interactions energy: -72.789 where: short stacking energy: -35.344 Base-Backbone interact. energy: -0.000 local terms energy: -35.304685 where: bonds (distance) C4'-P energy: -7.969 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -8.042 flat angles P-C4'-P energy: -2.215 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: -19.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -121.676337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.676337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.076337 (E_RNA) where: Base-Base interactions energy: -66.636 where: short stacking energy: -26.618 Base-Backbone interact. energy: -0.007 local terms energy: -33.433746 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -8.557 flat angles P-C4'-P energy: -4.500 tors. eta vs tors. theta energy: -3.999 Dist. restrs. and SS energy: -21.600 (S_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: 437 Temperature: 1.000000 Total energy: -126.623806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.623806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.023806 (E_RNA) where: Base-Base interactions energy: -70.374 where: short stacking energy: -34.131 Base-Backbone interact. energy: -0.003 local terms energy: -34.646762 where: bonds (distance) C4'-P energy: -6.715 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -4.805 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -123.970623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.970623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.370623 (E_RNA) where: Base-Base interactions energy: -70.098 where: short stacking energy: -26.111 Base-Backbone interact. energy: -0.522 local terms energy: -31.750109 where: bonds (distance) C4'-P energy: -6.681 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -7.212 flat angles P-C4'-P energy: -3.436 tors. eta vs tors. theta energy: -4.846 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -117.668592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.668592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.889203 (E_RNA) where: Base-Base interactions energy: -65.107 where: short stacking energy: -28.939 Base-Backbone interact. energy: -0.001 local terms energy: -34.781319 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -7.245 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -5.005 Dist. restrs. and SS energy: -17.779 (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: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -116.332773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.332773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.571422 (E_RNA) where: Base-Base interactions energy: -71.234 where: short stacking energy: -31.822 Base-Backbone interact. energy: -0.001 local terms energy: -25.336909 where: bonds (distance) C4'-P energy: -3.821 bonds (distance) P-C4' energy: -6.631 flat angles C4'-P-C4' energy: -6.137 flat angles P-C4'-P energy: -0.671 tors. eta vs tors. theta energy: -8.076 Dist. restrs. and SS energy: -19.761 (S_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: 437 Temperature: 1.200000 Total energy: -116.175277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.175277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.272656 (E_RNA) where: Base-Base interactions energy: -65.000 where: short stacking energy: -24.418 Base-Backbone interact. energy: -0.023 local terms energy: -33.249027 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -3.075 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -6.934 Dist. restrs. and SS energy: -17.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -115.995746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.995746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.395746 (E_RNA) where: Base-Base interactions energy: -63.350 where: short stacking energy: -23.979 Base-Backbone interact. energy: -0.045 local terms energy: -31.001243 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.570 flat angles P-C4'-P energy: -2.757 tors. eta vs tors. theta energy: -5.259 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -114.636564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.636564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.042059 (E_RNA) where: Base-Base interactions energy: -64.486 where: short stacking energy: -32.780 Base-Backbone interact. energy: -0.637 local terms energy: -31.918682 where: bonds (distance) C4'-P energy: -6.478 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -8.919 flat angles P-C4'-P energy: -3.290 tors. eta vs tors. theta energy: -6.589 Dist. restrs. and SS energy: -17.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -118.613494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.613494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.013494 (E_RNA) where: Base-Base interactions energy: -69.156 where: short stacking energy: -21.211 Base-Backbone interact. energy: -0.264 local terms energy: -27.593818 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -6.710 flat angles C4'-P-C4' energy: -6.517 flat angles P-C4'-P energy: -0.638 tors. eta vs tors. theta energy: -5.040 Dist. restrs. and SS energy: -21.600 (S_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: 438 Temperature: 0.900000 Total energy: -127.399619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.399619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.799619 (E_RNA) where: Base-Base interactions energy: -75.480 where: short stacking energy: -30.939 Base-Backbone interact. energy: -0.212 local terms energy: -30.107861 where: bonds (distance) C4'-P energy: -6.008 bonds (distance) P-C4' energy: -7.389 flat angles C4'-P-C4' energy: -6.179 flat angles P-C4'-P energy: -4.205 tors. eta vs tors. theta energy: -6.327 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -124.878389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.878389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.278389 (E_RNA) where: Base-Base interactions energy: -75.468 where: short stacking energy: -22.548 Base-Backbone interact. energy: -0.002 local terms energy: -27.807764 where: bonds (distance) C4'-P energy: -6.388 bonds (distance) P-C4' energy: -6.882 flat angles C4'-P-C4' energy: -7.561 flat angles P-C4'-P energy: -3.139 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: -21.600 (S_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: 438 Temperature: 1.000000 Total energy: -127.640391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.640391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.040391 (E_RNA) where: Base-Base interactions energy: -70.667 where: short stacking energy: -29.357 Base-Backbone interact. energy: -0.268 local terms energy: -35.105450 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -7.924 flat angles P-C4'-P energy: -3.323 tors. eta vs tors. theta energy: -6.572 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -126.510889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.510889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.910889 (E_RNA) where: Base-Base interactions energy: -69.449 where: short stacking energy: -30.554 Base-Backbone interact. energy: -0.143 local terms energy: -35.319075 where: bonds (distance) C4'-P energy: -7.567 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -7.566 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -6.008 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -123.613101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.613101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.013101 (E_RNA) where: Base-Base interactions energy: -71.480 where: short stacking energy: -32.552 Base-Backbone interact. energy: -0.000 local terms energy: -30.533239 where: bonds (distance) C4'-P energy: -5.589 bonds (distance) P-C4' energy: -6.656 flat angles C4'-P-C4' energy: -6.923 flat angles P-C4'-P energy: -4.412 tors. eta vs tors. theta energy: -6.953 Dist. restrs. and SS energy: -21.600 (S_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: 438 Temperature: 1.150000 Total energy: -120.833422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.833422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.233422 (E_RNA) where: Base-Base interactions energy: -65.607 where: short stacking energy: -28.320 Base-Backbone interact. energy: -0.908 local terms energy: -32.719324 where: bonds (distance) C4'-P energy: -5.593 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -7.925 flat angles P-C4'-P energy: -4.644 tors. eta vs tors. theta energy: -7.225 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -117.532245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.532245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.868795 (E_RNA) where: Base-Base interactions energy: -69.232 where: short stacking energy: -25.124 Base-Backbone interact. energy: -0.974 local terms energy: -27.663037 where: bonds (distance) C4'-P energy: -6.910 bonds (distance) P-C4' energy: -5.449 flat angles C4'-P-C4' energy: -7.563 flat angles P-C4'-P energy: -2.352 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: -19.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -114.175025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.175025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.403018 (E_RNA) where: Base-Base interactions energy: -67.154 where: short stacking energy: -28.767 Base-Backbone interact. energy: -0.011 local terms energy: -27.238679 where: bonds (distance) C4'-P energy: -3.486 bonds (distance) P-C4' energy: -5.511 flat angles C4'-P-C4' energy: -7.452 flat angles P-C4'-P energy: -3.735 tors. eta vs tors. theta energy: -7.054 Dist. restrs. and SS energy: -19.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -120.327863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.327863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.727863 (E_RNA) where: Base-Base interactions energy: -63.377 where: short stacking energy: -28.195 Base-Backbone interact. energy: 1.436 local terms energy: -36.786997 where: bonds (distance) C4'-P energy: -6.370 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -6.967 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -110.045311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.045311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.445311 (E_RNA) where: Base-Base interactions energy: -61.826 where: short stacking energy: -25.774 Base-Backbone interact. energy: -0.345 local terms energy: -26.274529 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -4.389 flat angles C4'-P-C4' energy: -8.033 flat angles P-C4'-P energy: 0.834 tors. eta vs tors. theta energy: -6.353 Dist. restrs. and SS energy: -21.600 (S_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: 439 Temperature: 0.900000 Total energy: -129.017929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.017929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.417929 (E_RNA) where: Base-Base interactions energy: -72.186 where: short stacking energy: -33.779 Base-Backbone interact. energy: -0.000 local terms energy: -35.231883 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -6.888 flat angles P-C4'-P energy: -4.832 tors. eta vs tors. theta energy: -7.232 Dist. restrs. and SS energy: -21.600 (S_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: 0.950000 Total energy: -125.447548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.447548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.847548 (E_RNA) where: Base-Base interactions energy: -67.301 where: short stacking energy: -31.438 Base-Backbone interact. energy: -0.353 local terms energy: -36.193745 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -6.152 flat angles C4'-P-C4' energy: -8.915 flat angles P-C4'-P energy: -5.108 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: -21.600 (S_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: 439 Temperature: 1.000000 Total energy: -123.724093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.724093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.124093 (E_RNA) where: Base-Base interactions energy: -63.666 where: short stacking energy: -29.553 Base-Backbone interact. energy: -0.090 local terms energy: -38.367964 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -8.176 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -7.721 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -119.250796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.250796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.650796 (E_RNA) where: Base-Base interactions energy: -63.273 where: short stacking energy: -31.153 Base-Backbone interact. energy: -0.395 local terms energy: -33.982265 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -6.309 flat angles C4'-P-C4' energy: -6.206 flat angles P-C4'-P energy: -4.395 tors. eta vs tors. theta energy: -9.013 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -123.791847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.791847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.191847 (E_RNA) where: Base-Base interactions energy: -69.404 where: short stacking energy: -33.233 Base-Backbone interact. energy: -0.002 local terms energy: -32.785288 where: bonds (distance) C4'-P energy: -7.514 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -3.883 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -7.076 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -117.650453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.650453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.031868 (E_RNA) where: Base-Base interactions energy: -64.163 where: short stacking energy: -21.993 Base-Backbone interact. energy: -0.009 local terms energy: -33.859909 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -8.888 flat angles C4'-P-C4' energy: -7.300 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: -19.619 (S_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: 439 Temperature: 1.200000 Total energy: -115.693901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.693901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.974673 (E_RNA) where: Base-Base interactions energy: -65.746 where: short stacking energy: -32.835 Base-Backbone interact. energy: 0.054 local terms energy: -32.282601 where: bonds (distance) C4'-P energy: -3.440 bonds (distance) P-C4' energy: -7.481 flat angles C4'-P-C4' energy: -6.916 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: -17.719 (S_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: 439 Temperature: 1.250000 Total energy: -114.650835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.650835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.069482 (E_RNA) where: Base-Base interactions energy: -63.655 where: short stacking energy: -25.718 Base-Backbone interact. energy: -0.103 local terms energy: -33.311480 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.428 flat angles P-C4'-P energy: -5.220 tors. eta vs tors. theta energy: -2.883 Dist. restrs. and SS energy: -17.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -110.427105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.427105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.571240 (E_RNA) where: Base-Base interactions energy: -64.899 where: short stacking energy: -23.829 Base-Backbone interact. energy: -0.043 local terms energy: -29.629437 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -5.671 flat angles P-C4'-P energy: -3.600 tors. eta vs tors. theta energy: -3.745 Dist. restrs. and SS energy: -15.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -114.107996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.107996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.507996 (E_RNA) where: Base-Base interactions energy: -63.775 where: short stacking energy: -24.215 Base-Backbone interact. energy: -0.022 local terms energy: -28.711207 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -6.668 flat angles C4'-P-C4' energy: -6.068 flat angles P-C4'-P energy: -3.168 tors. eta vs tors. theta energy: -5.451 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -127.641105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.641105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.847900 (E_RNA) where: Base-Base interactions energy: -68.111 where: short stacking energy: -36.012 Base-Backbone interact. energy: -0.299 local terms energy: -39.438208 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -8.392 flat angles C4'-P-C4' energy: -9.515 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -9.102 Dist. restrs. and SS energy: -19.793 (S_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: 440 Temperature: 0.950000 Total energy: -128.967210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.967210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.367210 (E_RNA) where: Base-Base interactions energy: -73.206 where: short stacking energy: -33.362 Base-Backbone interact. energy: -0.808 local terms energy: -33.353361 where: bonds (distance) C4'-P energy: -6.744 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -7.841 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -123.107614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.107614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.507614 (E_RNA) where: Base-Base interactions energy: -66.273 where: short stacking energy: -29.416 Base-Backbone interact. energy: -1.181 local terms energy: -34.053411 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -7.165 flat angles C4'-P-C4' energy: -7.897 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -5.403 Dist. restrs. and SS energy: -21.600 (S_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: 440 Temperature: 1.050000 Total energy: -123.620484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.620484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.020484 (E_RNA) where: Base-Base interactions energy: -62.401 where: short stacking energy: -26.193 Base-Backbone interact. energy: -1.181 local terms energy: -38.438945 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -8.742 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -5.876 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -121.639066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.639066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.476606 (E_RNA) where: Base-Base interactions energy: -66.972 where: short stacking energy: -30.902 Base-Backbone interact. energy: -0.001 local terms energy: -37.504059 where: bonds (distance) C4'-P energy: -7.671 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -7.732 flat angles P-C4'-P energy: -4.175 tors. eta vs tors. theta energy: -9.903 Dist. restrs. and SS energy: -17.162 (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: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -123.219568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.219568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.619568 (E_RNA) where: Base-Base interactions energy: -67.830 where: short stacking energy: -26.148 Base-Backbone interact. energy: -0.005 local terms energy: -33.785148 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -6.175 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -5.210 Dist. restrs. and SS energy: -21.600 (S_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: 1.200000 Total energy: -111.167666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.167666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.567666 (E_RNA) where: Base-Base interactions energy: -64.922 where: short stacking energy: -28.890 Base-Backbone interact. energy: -0.083 local terms energy: -24.562842 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -3.269 flat angles C4'-P-C4' energy: -5.470 flat angles P-C4'-P energy: -4.368 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: -21.600 (S_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: 440 Temperature: 1.250000 Total energy: -114.806582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.806582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.206582 (E_RNA) where: Base-Base interactions energy: -61.953 where: short stacking energy: -29.752 Base-Backbone interact. energy: 3.746 local terms energy: -35.000161 where: bonds (distance) C4'-P energy: -7.353 bonds (distance) P-C4' energy: -7.728 flat angles C4'-P-C4' energy: -8.519 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -5.321 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -110.315866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.315866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.543665 (E_RNA) where: Base-Base interactions energy: -61.204 where: short stacking energy: -26.904 Base-Backbone interact. energy: -0.003 local terms energy: -29.336666 where: bonds (distance) C4'-P energy: -6.346 bonds (distance) P-C4' energy: -6.280 flat angles C4'-P-C4' energy: -8.989 flat angles P-C4'-P energy: 0.444 tors. eta vs tors. theta energy: -8.165 Dist. restrs. and SS energy: -19.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -114.044620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.044620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.245486 (E_RNA) where: Base-Base interactions energy: -63.421 where: short stacking energy: -27.415 Base-Backbone interact. energy: -0.000 local terms energy: -30.823567 where: bonds (distance) C4'-P energy: -6.065 bonds (distance) P-C4' energy: -6.523 flat angles C4'-P-C4' energy: -8.057 flat angles P-C4'-P energy: -4.225 tors. eta vs tors. theta energy: -5.954 Dist. restrs. and SS energy: -19.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -125.777827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.777827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.177827 (E_RNA) where: Base-Base interactions energy: -72.142 where: short stacking energy: -31.261 Base-Backbone interact. energy: -0.000 local terms energy: -32.035839 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -5.853 flat angles P-C4'-P energy: -2.474 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -127.185895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.185895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.585895 (E_RNA) where: Base-Base interactions energy: -68.779 where: short stacking energy: -29.951 Base-Backbone interact. energy: -0.149 local terms energy: -36.658175 where: bonds (distance) C4'-P energy: -6.751 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -8.972 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -126.142378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.142378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.354284 (E_RNA) where: Base-Base interactions energy: -68.914 where: short stacking energy: -33.802 Base-Backbone interact. energy: -1.053 local terms energy: -36.387779 where: bonds (distance) C4'-P energy: -5.327 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.926 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: -19.788 (S_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: 441 Temperature: 1.050000 Total energy: -126.933569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.933569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.333569 (E_RNA) where: Base-Base interactions energy: -69.879 where: short stacking energy: -29.297 Base-Backbone interact. energy: -0.149 local terms energy: -35.305301 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -5.023 flat angles C4'-P-C4' energy: -7.233 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -8.908 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -119.115013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.115013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.515013 (E_RNA) where: Base-Base interactions energy: -65.728 where: short stacking energy: -27.365 Base-Backbone interact. energy: 0.208 local terms energy: -31.995714 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -6.770 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -3.987 Dist. restrs. and SS energy: -21.600 (S_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: 441 Temperature: 1.150000 Total energy: -118.493119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.493119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.893119 (E_RNA) where: Base-Base interactions energy: -64.765 where: short stacking energy: -26.967 Base-Backbone interact. energy: -0.164 local terms energy: -31.964397 where: bonds (distance) C4'-P energy: -3.361 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -9.256 flat angles P-C4'-P energy: -4.007 tors. eta vs tors. theta energy: -7.291 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -119.676345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.676345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.701079 (E_RNA) where: Base-Base interactions energy: -65.845 where: short stacking energy: -21.871 Base-Backbone interact. energy: -0.000 local terms energy: -35.855532 where: bonds (distance) C4'-P energy: -6.321 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -8.216 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -6.544 Dist. restrs. and SS energy: -17.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -113.335896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.335896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.605576 (E_RNA) where: Base-Base interactions energy: -61.254 where: short stacking energy: -28.252 Base-Backbone interact. energy: -0.011 local terms energy: -32.340926 where: bonds (distance) C4'-P energy: -7.029 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -7.633 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -3.477 Dist. restrs. and SS energy: -19.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -109.619628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.619628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.864833 (E_RNA) where: Base-Base interactions energy: -57.118 where: short stacking energy: -20.411 Base-Backbone interact. energy: -0.004 local terms energy: -32.743224 where: bonds (distance) C4'-P energy: -5.655 bonds (distance) P-C4' energy: -8.414 flat angles C4'-P-C4' energy: -8.256 flat angles P-C4'-P energy: -4.566 tors. eta vs tors. theta energy: -5.852 Dist. restrs. and SS energy: -19.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -110.880318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.880318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.280318 (E_RNA) where: Base-Base interactions energy: -59.608 where: short stacking energy: -24.581 Base-Backbone interact. energy: 0.108 local terms energy: -29.779715 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -7.498 flat angles C4'-P-C4' energy: -4.635 flat angles P-C4'-P energy: -3.593 tors. eta vs tors. theta energy: -5.737 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -129.651124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.651124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.051124 (E_RNA) where: Base-Base interactions energy: -71.094 where: short stacking energy: -30.033 Base-Backbone interact. energy: -0.451 local terms energy: -36.506234 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.205 flat angles P-C4'-P energy: -4.561 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: -21.600 (S_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: 0.950000 Total energy: -128.088571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.088571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.581776 (E_RNA) where: Base-Base interactions energy: -72.332 where: short stacking energy: -36.389 Base-Backbone interact. energy: -0.001 local terms energy: -38.249001 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.354 flat angles P-C4'-P energy: -3.808 tors. eta vs tors. theta energy: -9.262 Dist. restrs. and SS energy: -17.507 (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: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -123.256531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.256531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.505557 (E_RNA) where: Base-Base interactions energy: -71.770 where: short stacking energy: -33.759 Base-Backbone interact. energy: -0.000 local terms energy: -31.734747 where: bonds (distance) C4'-P energy: -7.195 bonds (distance) P-C4' energy: -5.839 flat angles C4'-P-C4' energy: -7.220 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -5.446 Dist. restrs. and SS energy: -19.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -124.652812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.652812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.861186 (E_RNA) where: Base-Base interactions energy: -67.220 where: short stacking energy: -31.664 Base-Backbone interact. energy: -0.174 local terms energy: -37.467745 where: bonds (distance) C4'-P energy: -7.675 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -6.548 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: -8.880 Dist. restrs. and SS energy: -19.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -121.361493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.361493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.761493 (E_RNA) where: Base-Base interactions energy: -64.252 where: short stacking energy: -25.046 Base-Backbone interact. energy: -0.001 local terms energy: -35.509129 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -7.531 flat angles P-C4'-P energy: -2.915 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: -21.600 (S_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: 442 Temperature: 1.150000 Total energy: -121.789607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.789607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.018552 (E_RNA) where: Base-Base interactions energy: -64.535 where: short stacking energy: -25.257 Base-Backbone interact. energy: -0.001 local terms energy: -37.482505 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -6.596 flat angles C4'-P-C4' energy: -8.396 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -8.285 Dist. restrs. and SS energy: -19.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -122.422597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.422597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.649144 (E_RNA) where: Base-Base interactions energy: -69.108 where: short stacking energy: -27.608 Base-Backbone interact. energy: -0.003 local terms energy: -33.538584 where: bonds (distance) C4'-P energy: -7.215 bonds (distance) P-C4' energy: -5.466 flat angles C4'-P-C4' energy: -7.490 flat angles P-C4'-P energy: -4.020 tors. eta vs tors. theta energy: -9.349 Dist. restrs. and SS energy: -19.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -116.115795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.115795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.515795 (E_RNA) where: Base-Base interactions energy: -64.160 where: short stacking energy: -29.213 Base-Backbone interact. energy: -0.710 local terms energy: -29.646532 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -5.447 flat angles C4'-P-C4' energy: -6.360 flat angles P-C4'-P energy: -2.211 tors. eta vs tors. theta energy: -7.188 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -109.913806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.913806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.313806 (E_RNA) where: Base-Base interactions energy: -61.305 where: short stacking energy: -24.961 Base-Backbone interact. energy: -0.348 local terms energy: -26.661678 where: bonds (distance) C4'-P energy: -3.283 bonds (distance) P-C4' energy: -7.738 flat angles C4'-P-C4' energy: -4.910 flat angles P-C4'-P energy: -3.550 tors. eta vs tors. theta energy: -7.181 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -113.814895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.814895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.214895 (E_RNA) where: Base-Base interactions energy: -59.120 where: short stacking energy: -19.879 Base-Backbone interact. energy: -0.578 local terms energy: -32.516860 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -6.209 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -3.567 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -128.424778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.424778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.824778 (E_RNA) where: Base-Base interactions energy: -72.754 where: short stacking energy: -30.476 Base-Backbone interact. energy: -0.140 local terms energy: -33.930208 where: bonds (distance) C4'-P energy: -5.535 bonds (distance) P-C4' energy: -7.281 flat angles C4'-P-C4' energy: -7.689 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -7.307 Dist. restrs. and SS energy: -21.600 (S_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: 0.950000 Total energy: -127.201337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.201337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.601337 (E_RNA) where: Base-Base interactions energy: -72.150 where: short stacking energy: -31.329 Base-Backbone interact. energy: -0.000 local terms energy: -33.450737 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -7.196 flat angles C4'-P-C4' energy: -8.133 flat angles P-C4'-P energy: -2.842 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -127.474945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.474945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.874945 (E_RNA) where: Base-Base interactions energy: -69.678 where: short stacking energy: -33.310 Base-Backbone interact. energy: -1.181 local terms energy: -35.016508 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -7.199 flat angles C4'-P-C4' energy: -7.572 flat angles P-C4'-P energy: -4.578 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -125.957138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.957138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.357138 (E_RNA) where: Base-Base interactions energy: -70.440 where: short stacking energy: -35.242 Base-Backbone interact. energy: -0.000 local terms energy: -33.916767 where: bonds (distance) C4'-P energy: -5.887 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -8.626 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -6.845 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -120.011340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.011340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.411340 (E_RNA) where: Base-Base interactions energy: -66.585 where: short stacking energy: -30.219 Base-Backbone interact. energy: -1.054 local terms energy: -30.772883 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -5.780 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -119.982682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.982682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.382682 (E_RNA) where: Base-Base interactions energy: -63.790 where: short stacking energy: -25.519 Base-Backbone interact. energy: -0.338 local terms energy: -34.254719 where: bonds (distance) C4'-P energy: -7.339 bonds (distance) P-C4' energy: -6.303 flat angles C4'-P-C4' energy: -9.019 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -6.820 Dist. restrs. and SS energy: -21.600 (S_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: 443 Temperature: 1.200000 Total energy: -116.794955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.794955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.194955 (E_RNA) where: Base-Base interactions energy: -64.539 where: short stacking energy: -29.975 Base-Backbone interact. energy: -0.550 local terms energy: -30.105950 where: bonds (distance) C4'-P energy: -4.276 bonds (distance) P-C4' energy: -8.520 flat angles C4'-P-C4' energy: -5.424 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -5.926 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -120.627625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.627625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.027625 (E_RNA) where: Base-Base interactions energy: -69.404 where: short stacking energy: -30.963 Base-Backbone interact. energy: -0.001 local terms energy: -29.622930 where: bonds (distance) C4'-P energy: -6.139 bonds (distance) P-C4' energy: -6.946 flat angles C4'-P-C4' energy: -5.794 flat angles P-C4'-P energy: -2.511 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -112.846891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.846891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.656017 (E_RNA) where: Base-Base interactions energy: -69.118 where: short stacking energy: -21.981 Base-Backbone interact. energy: -0.135 local terms energy: -30.403004 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -5.589 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -2.599 Dist. restrs. and SS energy: -13.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -113.070846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.070846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.470846 (E_RNA) where: Base-Base interactions energy: -67.178 where: short stacking energy: -29.342 Base-Backbone interact. energy: -0.000 local terms energy: -24.293043 where: bonds (distance) C4'-P energy: -2.289 bonds (distance) P-C4' energy: -5.793 flat angles C4'-P-C4' energy: -7.026 flat angles P-C4'-P energy: -3.970 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -126.833718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.833718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.233718 (E_RNA) where: Base-Base interactions energy: -68.715 where: short stacking energy: -31.740 Base-Backbone interact. energy: -0.000 local terms energy: -36.518565 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.720 flat angles P-C4'-P energy: -3.857 tors. eta vs tors. theta energy: -7.700 Dist. restrs. and SS energy: -21.600 (S_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: 444 Temperature: 0.950000 Total energy: -130.129640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.129640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.529640 (E_RNA) where: Base-Base interactions energy: -70.679 where: short stacking energy: -29.658 Base-Backbone interact. energy: -0.000 local terms energy: -37.850433 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -8.069 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -125.405452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.405452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.805452 (E_RNA) where: Base-Base interactions energy: -68.484 where: short stacking energy: -30.729 Base-Backbone interact. energy: -0.001 local terms energy: -35.320887 where: bonds (distance) C4'-P energy: -6.573 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -7.168 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -7.455 Dist. restrs. and SS energy: -21.600 (S_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: 444 Temperature: 1.050000 Total energy: -121.165571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.165571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.565571 (E_RNA) where: Base-Base interactions energy: -63.372 where: short stacking energy: -25.922 Base-Backbone interact. energy: -0.356 local terms energy: -35.838289 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -5.781 flat angles P-C4'-P energy: -4.440 tors. eta vs tors. theta energy: -9.282 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -127.589074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.589074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.989074 (E_RNA) where: Base-Base interactions energy: -71.952 where: short stacking energy: -27.934 Base-Backbone interact. energy: -0.909 local terms energy: -33.128423 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -7.579 flat angles C4'-P-C4' energy: -6.739 flat angles P-C4'-P energy: -4.131 tors. eta vs tors. theta energy: -7.890 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -109.585438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.585438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.844838 (E_RNA) where: Base-Base interactions energy: -58.646 where: short stacking energy: -29.360 Base-Backbone interact. energy: -0.000 local terms energy: -31.199020 where: bonds (distance) C4'-P energy: -6.496 bonds (distance) P-C4' energy: -5.294 flat angles C4'-P-C4' energy: -7.447 flat angles P-C4'-P energy: -4.596 tors. eta vs tors. theta energy: -7.366 Dist. restrs. and SS energy: -19.741 (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: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -117.122776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.122776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.623577 (E_RNA) where: Base-Base interactions energy: -62.738 where: short stacking energy: -30.907 Base-Backbone interact. energy: -0.215 local terms energy: -34.670288 where: bonds (distance) C4'-P energy: -6.164 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -8.388 flat angles P-C4'-P energy: -4.156 tors. eta vs tors. theta energy: -7.530 Dist. restrs. and SS energy: -19.499 (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: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -112.332642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.332642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.633938 (E_RNA) where: Base-Base interactions energy: -65.897 where: short stacking energy: -19.043 Base-Backbone interact. energy: -0.002 local terms energy: -26.735682 where: bonds (distance) C4'-P energy: -4.786 bonds (distance) P-C4' energy: -5.744 flat angles C4'-P-C4' energy: -8.023 flat angles P-C4'-P energy: -4.121 tors. eta vs tors. theta energy: -4.063 Dist. restrs. and SS energy: -19.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -121.597754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.597754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.997754 (E_RNA) where: Base-Base interactions energy: -67.914 where: short stacking energy: -29.824 Base-Backbone interact. energy: -0.290 local terms energy: -31.792993 where: bonds (distance) C4'-P energy: -7.144 bonds (distance) P-C4' energy: -6.329 flat angles C4'-P-C4' energy: -6.412 flat angles P-C4'-P energy: -4.826 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -112.073897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.073897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.473897 (E_RNA) where: Base-Base interactions energy: -68.456 where: short stacking energy: -29.179 Base-Backbone interact. energy: -0.004 local terms energy: -22.013992 where: bonds (distance) C4'-P energy: -4.984 bonds (distance) P-C4' energy: -4.128 flat angles C4'-P-C4' energy: -7.048 flat angles P-C4'-P energy: 1.337 tors. eta vs tors. theta energy: -7.190 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -130.619964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.619964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.019964 (E_RNA) where: Base-Base interactions energy: -75.176 where: short stacking energy: -32.066 Base-Backbone interact. energy: -0.002 local terms energy: -33.841816 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -4.988 flat angles P-C4'-P energy: -4.602 tors. eta vs tors. theta energy: -6.906 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -127.411197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.411197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.623973 (E_RNA) where: Base-Base interactions energy: -70.318 where: short stacking energy: -33.957 Base-Backbone interact. energy: -0.000 local terms energy: -37.305888 where: bonds (distance) C4'-P energy: -5.709 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -8.687 flat angles P-C4'-P energy: -5.813 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: -19.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -125.001655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.001655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.401655 (E_RNA) where: Base-Base interactions energy: -67.521 where: short stacking energy: -33.770 Base-Backbone interact. energy: -1.181 local terms energy: -34.699338 where: bonds (distance) C4'-P energy: -6.612 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -8.004 flat angles P-C4'-P energy: -3.421 tors. eta vs tors. theta energy: -8.384 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -123.040692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.040692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.440692 (E_RNA) where: Base-Base interactions energy: -63.722 where: short stacking energy: -31.995 Base-Backbone interact. energy: -0.394 local terms energy: -37.324656 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -7.830 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -7.857 Dist. restrs. and SS energy: -21.600 (S_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: 445 Temperature: 1.100000 Total energy: -121.731600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.731600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.131600 (E_RNA) where: Base-Base interactions energy: -68.844 where: short stacking energy: -31.500 Base-Backbone interact. energy: -0.000 local terms energy: -31.286956 where: bonds (distance) C4'-P energy: -6.139 bonds (distance) P-C4' energy: -8.809 flat angles C4'-P-C4' energy: -7.690 flat angles P-C4'-P energy: -2.953 tors. eta vs tors. theta energy: -5.696 Dist. restrs. and SS energy: -21.600 (S_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: 445 Temperature: 1.150000 Total energy: -116.552139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.552139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.854173 (E_RNA) where: Base-Base interactions energy: -62.027 where: short stacking energy: -25.722 Base-Backbone interact. energy: -0.010 local terms energy: -34.817232 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -8.520 flat angles C4'-P-C4' energy: -7.680 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -4.147 Dist. restrs. and SS energy: -19.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -111.701754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.701754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.101754 (E_RNA) where: Base-Base interactions energy: -59.484 where: short stacking energy: -25.996 Base-Backbone interact. energy: 1.395 local terms energy: -32.012848 where: bonds (distance) C4'-P energy: -5.393 bonds (distance) P-C4' energy: -6.808 flat angles C4'-P-C4' energy: -8.884 flat angles P-C4'-P energy: -2.750 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -114.865540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.865540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.485664 (E_RNA) where: Base-Base interactions energy: -59.952 where: short stacking energy: -30.907 Base-Backbone interact. energy: -0.000 local terms energy: -35.533776 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -7.738 flat angles C4'-P-C4' energy: -5.361 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -8.579 Dist. restrs. and SS energy: -19.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -111.538881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.538881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.938881 (E_RNA) where: Base-Base interactions energy: -60.993 where: short stacking energy: -29.592 Base-Backbone interact. energy: -0.000 local terms energy: -28.945411 where: bonds (distance) C4'-P energy: -7.576 bonds (distance) P-C4' energy: -5.231 flat angles C4'-P-C4' energy: -4.761 flat angles P-C4'-P energy: -4.434 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -118.680618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.680618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.888775 (E_RNA) where: Base-Base interactions energy: -64.865 where: short stacking energy: -29.607 Base-Backbone interact. energy: -0.000 local terms energy: -34.023008 where: bonds (distance) C4'-P energy: -6.342 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -7.837 flat angles P-C4'-P energy: -5.273 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: -19.792 (S_DIST_RNA) chem. 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: -127.430638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.430638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.830638 (E_RNA) where: Base-Base interactions energy: -69.066 where: short stacking energy: -30.664 Base-Backbone interact. energy: -0.107 local terms energy: -36.657228 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -9.007 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -126.983805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.983805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.383805 (E_RNA) where: Base-Base interactions energy: -70.548 where: short stacking energy: -30.872 Base-Backbone interact. energy: -0.204 local terms energy: -34.632480 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -6.621 flat angles C4'-P-C4' energy: -7.135 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -7.093 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -126.141780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.141780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.365147 (E_RNA) where: Base-Base interactions energy: -67.735 where: short stacking energy: -32.102 Base-Backbone interact. energy: -0.000 local terms energy: -38.630375 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.115 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: -19.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -123.695015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.695015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.903174 (E_RNA) where: Base-Base interactions energy: -78.773 where: short stacking energy: -25.196 Base-Backbone interact. energy: -0.071 local terms energy: -31.059126 where: bonds (distance) C4'-P energy: -5.340 bonds (distance) P-C4' energy: -7.011 flat angles C4'-P-C4' energy: -6.574 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -5.854 Dist. restrs. and SS energy: -13.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -116.656107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.656107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.034371 (E_RNA) where: Base-Base interactions energy: -68.250 where: short stacking energy: -32.743 Base-Backbone interact. energy: -0.005 local terms energy: -28.779915 where: bonds (distance) C4'-P energy: -5.141 bonds (distance) P-C4' energy: -7.076 flat angles C4'-P-C4' energy: -8.344 flat angles P-C4'-P energy: -2.698 tors. eta vs tors. theta energy: -5.522 Dist. restrs. and SS energy: -19.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -120.409859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.409859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.809859 (E_RNA) where: Base-Base interactions energy: -67.789 where: short stacking energy: -30.147 Base-Backbone interact. energy: -0.876 local terms energy: -30.145276 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.660 flat angles P-C4'-P energy: -1.327 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: -21.600 (S_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: 446 Temperature: 1.200000 Total energy: -126.599329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.599329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.999329 (E_RNA) where: Base-Base interactions energy: -70.590 where: short stacking energy: -35.249 Base-Backbone interact. energy: -0.000 local terms energy: -34.409652 where: bonds (distance) C4'-P energy: -6.752 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.565 flat angles P-C4'-P energy: -4.941 tors. eta vs tors. theta energy: -6.751 Dist. restrs. and SS energy: -21.600 (S_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: 446 Temperature: 1.250000 Total energy: -119.206972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.206972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.529521 (E_RNA) where: Base-Base interactions energy: -66.869 where: short stacking energy: -21.987 Base-Backbone interact. energy: -0.011 local terms energy: -32.649814 where: bonds (distance) C4'-P energy: -6.346 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -7.034 flat angles P-C4'-P energy: -3.598 tors. eta vs tors. theta energy: -6.602 Dist. restrs. and SS energy: -19.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -110.841855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.841855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.893296 (E_RNA) where: Base-Base interactions energy: -58.011 where: short stacking energy: -25.683 Base-Backbone interact. energy: -0.005 local terms energy: -34.878195 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -5.414 flat angles P-C4'-P energy: -5.016 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: -17.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -116.845143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.845143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.245143 (E_RNA) where: Base-Base interactions energy: -68.209 where: short stacking energy: -27.936 Base-Backbone interact. energy: -0.000 local terms energy: -27.035499 where: bonds (distance) C4'-P energy: -7.853 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -6.141 flat angles P-C4'-P energy: -2.398 tors. eta vs tors. theta energy: -3.314 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -127.013509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.013509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.413509 (E_RNA) where: Base-Base interactions energy: -68.494 where: short stacking energy: -30.829 Base-Backbone interact. energy: -0.000 local terms energy: -36.918974 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -9.023 flat angles P-C4'-P energy: -5.140 tors. eta vs tors. theta energy: -5.726 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -127.790446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.790446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.190446 (E_RNA) where: Base-Base interactions energy: -70.863 where: short stacking energy: -29.284 Base-Backbone interact. energy: -0.000 local terms energy: -35.327134 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -7.984 flat angles P-C4'-P energy: -2.584 tors. eta vs tors. theta energy: -7.042 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -124.724289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.724289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.124289 (E_RNA) where: Base-Base interactions energy: -67.960 where: short stacking energy: -30.683 Base-Backbone interact. energy: -0.042 local terms energy: -35.122312 where: bonds (distance) C4'-P energy: -7.443 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -6.974 flat angles P-C4'-P energy: -5.408 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -124.373897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.373897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.773897 (E_RNA) where: Base-Base interactions energy: -70.548 where: short stacking energy: -30.678 Base-Backbone interact. energy: -0.000 local terms energy: -32.225931 where: bonds (distance) C4'-P energy: -4.772 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -7.353 flat angles P-C4'-P energy: -4.599 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -117.176187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.176187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.576187 (E_RNA) where: Base-Base interactions energy: -68.432 where: short stacking energy: -25.678 Base-Backbone interact. energy: -0.298 local terms energy: -26.845809 where: bonds (distance) C4'-P energy: -7.903 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -4.516 flat angles P-C4'-P energy: -1.669 tors. eta vs tors. theta energy: -5.492 Dist. restrs. and SS energy: -21.600 (S_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: 447 Temperature: 1.150000 Total energy: -121.785856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.785856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.997884 (E_RNA) where: Base-Base interactions energy: -69.461 where: short stacking energy: -36.319 Base-Backbone interact. energy: 0.095 local terms energy: -34.631941 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -7.295 flat angles C4'-P-C4' energy: -7.706 flat angles P-C4'-P energy: -5.242 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: -17.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -116.144457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.144457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.544457 (E_RNA) where: Base-Base interactions energy: -69.324 where: short stacking energy: -28.317 Base-Backbone interact. energy: -0.513 local terms energy: -24.707604 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -4.605 flat angles C4'-P-C4' energy: -6.256 flat angles P-C4'-P energy: -1.428 tors. eta vs tors. theta energy: -5.116 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -122.264226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.264226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.664226 (E_RNA) where: Base-Base interactions energy: -66.468 where: short stacking energy: -27.690 Base-Backbone interact. energy: -0.002 local terms energy: -34.194154 where: bonds (distance) C4'-P energy: -6.238 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -8.967 flat angles P-C4'-P energy: -2.433 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -111.937085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.937085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.179652 (E_RNA) where: Base-Base interactions energy: -63.041 where: short stacking energy: -24.629 Base-Backbone interact. energy: -0.000 local terms energy: -29.137848 where: bonds (distance) C4'-P energy: -6.624 bonds (distance) P-C4' energy: -4.235 flat angles C4'-P-C4' energy: -6.424 flat angles P-C4'-P energy: -4.707 tors. eta vs tors. theta energy: -7.148 Dist. restrs. and SS energy: -19.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -115.902380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.902380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.430749 (E_RNA) where: Base-Base interactions energy: -72.921 where: short stacking energy: -28.483 Base-Backbone interact. energy: -0.375 local terms energy: -25.134876 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -5.364 flat angles P-C4'-P energy: -0.910 tors. eta vs tors. theta energy: -3.843 Dist. restrs. and SS energy: -17.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -126.612985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.612985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.012985 (E_RNA) where: Base-Base interactions energy: -71.892 where: short stacking energy: -28.828 Base-Backbone interact. energy: -0.000 local terms energy: -33.120371 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -7.805 flat angles P-C4'-P energy: 0.826 tors. eta vs tors. theta energy: -9.319 Dist. restrs. and SS energy: -21.600 (S_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: 448 Temperature: 0.950000 Total energy: -126.808110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.808110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.012286 (E_RNA) where: Base-Base interactions energy: -74.176 where: short stacking energy: -31.687 Base-Backbone interact. energy: -0.668 local terms energy: -32.168666 where: bonds (distance) C4'-P energy: -6.669 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -7.042 flat angles P-C4'-P energy: -3.535 tors. eta vs tors. theta energy: -6.966 Dist. restrs. and SS energy: -19.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -128.739558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.739558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.139558 (E_RNA) where: Base-Base interactions energy: -71.107 where: short stacking energy: -33.625 Base-Backbone interact. energy: -0.000 local terms energy: -36.031758 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -7.131 flat angles C4'-P-C4' energy: -8.684 flat angles P-C4'-P energy: -5.438 tors. eta vs tors. theta energy: -7.866 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -127.659071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.659071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.059071 (E_RNA) where: Base-Base interactions energy: -71.410 where: short stacking energy: -29.789 Base-Backbone interact. energy: -0.693 local terms energy: -33.955622 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -6.688 flat angles P-C4'-P energy: -4.893 tors. eta vs tors. theta energy: -4.224 Dist. restrs. and SS energy: -21.600 (S_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: 448 Temperature: 1.100000 Total energy: -121.952338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.952338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.352338 (E_RNA) where: Base-Base interactions energy: -67.475 where: short stacking energy: -29.146 Base-Backbone interact. energy: -0.002 local terms energy: -32.874741 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -5.668 flat angles C4'-P-C4' energy: -6.218 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -7.563 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -120.024636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.024636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.424636 (E_RNA) where: Base-Base interactions energy: -68.351 where: short stacking energy: -24.328 Base-Backbone interact. energy: -0.127 local terms energy: -29.947412 where: bonds (distance) C4'-P energy: -6.011 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -6.792 flat angles P-C4'-P energy: -5.355 tors. eta vs tors. theta energy: -4.030 Dist. restrs. and SS energy: -21.600 (S_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: 448 Temperature: 1.200000 Total energy: -116.681082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.681082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.719486 (E_RNA) where: Base-Base interactions energy: -63.422 where: short stacking energy: -35.080 Base-Backbone interact. energy: -1.019 local terms energy: -36.278841 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -7.720 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: -8.702 Dist. restrs. and SS energy: -15.962 (S_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: 448 Temperature: 1.250000 Total energy: -119.478299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.478299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.878299 (E_RNA) where: Base-Base interactions energy: -66.686 where: short stacking energy: -25.818 Base-Backbone interact. energy: 0.277 local terms energy: -31.468773 where: bonds (distance) C4'-P energy: -3.150 bonds (distance) P-C4' energy: -7.815 flat angles C4'-P-C4' energy: -8.423 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: -7.319 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -116.024858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.024858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.378651 (E_RNA) where: Base-Base interactions energy: -68.532 where: short stacking energy: -21.014 Base-Backbone interact. energy: -0.011 local terms energy: -27.835488 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -6.745 flat angles C4'-P-C4' energy: -6.530 flat angles P-C4'-P energy: -5.448 tors. eta vs tors. theta energy: -1.943 Dist. restrs. and SS energy: -19.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -112.983721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.983721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.383721 (E_RNA) where: Base-Base interactions energy: -60.893 where: short stacking energy: -25.261 Base-Backbone interact. energy: -0.176 local terms energy: -30.314873 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -4.930 flat angles C4'-P-C4' energy: -8.053 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -6.211 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -128.942874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.942874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.342874 (E_RNA) where: Base-Base interactions energy: -70.971 where: short stacking energy: -29.447 Base-Backbone interact. energy: -0.122 local terms energy: -36.250190 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -8.410 flat angles P-C4'-P energy: -3.086 tors. eta vs tors. theta energy: -7.869 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -124.973386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.973386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.373386 (E_RNA) where: Base-Base interactions energy: -70.182 where: short stacking energy: -25.654 Base-Backbone interact. energy: -0.095 local terms energy: -33.096350 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.669 flat angles P-C4'-P energy: -6.330 tors. eta vs tors. theta energy: -3.686 Dist. restrs. and SS energy: -21.600 (S_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: 449 Temperature: 1.000000 Total energy: -123.733590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.733590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.133590 (E_RNA) where: Base-Base interactions energy: -66.481 where: short stacking energy: -30.668 Base-Backbone interact. energy: -0.156 local terms energy: -35.497032 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -8.243 flat angles C4'-P-C4' energy: -7.009 flat angles P-C4'-P energy: -4.169 tors. eta vs tors. theta energy: -8.496 Dist. restrs. and SS energy: -21.600 (S_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: 449 Temperature: 1.050000 Total energy: -124.195772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.195772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.595772 (E_RNA) where: Base-Base interactions energy: -65.437 where: short stacking energy: -31.236 Base-Backbone interact. energy: -0.808 local terms energy: -36.351121 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -8.528 flat angles P-C4'-P energy: -4.686 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -121.921726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.921726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.321726 (E_RNA) where: Base-Base interactions energy: -65.996 where: short stacking energy: -29.702 Base-Backbone interact. energy: -0.001 local terms energy: -34.324545 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -4.588 flat angles C4'-P-C4' energy: -8.516 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: -21.600 (S_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: 449 Temperature: 1.150000 Total energy: -121.140958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.140958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.540958 (E_RNA) where: Base-Base interactions energy: -66.042 where: short stacking energy: -31.011 Base-Backbone interact. energy: -0.196 local terms energy: -33.302698 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -5.948 flat angles P-C4'-P energy: -3.106 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -115.120919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.120919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.520919 (E_RNA) where: Base-Base interactions energy: -60.582 where: short stacking energy: -24.897 Base-Backbone interact. energy: -0.001 local terms energy: -32.937742 where: bonds (distance) C4'-P energy: -5.883 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -7.473 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -5.957 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -112.902971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.902971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.302971 (E_RNA) where: Base-Base interactions energy: -57.063 where: short stacking energy: -22.709 Base-Backbone interact. energy: -0.000 local terms energy: -34.239649 where: bonds (distance) C4'-P energy: -7.899 bonds (distance) P-C4' energy: -7.001 flat angles C4'-P-C4' energy: -7.996 flat angles P-C4'-P energy: -3.340 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -115.792978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.792978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.192978 (E_RNA) where: Base-Base interactions energy: -62.712 where: short stacking energy: -23.964 Base-Backbone interact. energy: -0.002 local terms energy: -31.479206 where: bonds (distance) C4'-P energy: -6.061 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -7.741 flat angles P-C4'-P energy: -5.191 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -118.406444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.406444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.806444 (E_RNA) where: Base-Base interactions energy: -67.670 where: short stacking energy: -28.294 Base-Backbone interact. energy: -0.000 local terms energy: -29.136003 where: bonds (distance) C4'-P energy: -5.199 bonds (distance) P-C4' energy: -6.160 flat angles C4'-P-C4' energy: -7.077 flat angles P-C4'-P energy: -2.711 tors. eta vs tors. theta energy: -7.989 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -125.956518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.956518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.356518 (E_RNA) where: Base-Base interactions energy: -67.551 where: short stacking energy: -25.479 Base-Backbone interact. energy: -0.000 local terms energy: -36.804978 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -6.534 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -6.911 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -128.478303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.478303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.878303 (E_RNA) where: Base-Base interactions energy: -73.099 where: short stacking energy: -29.638 Base-Backbone interact. energy: -0.005 local terms energy: -33.774375 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -9.148 flat angles P-C4'-P energy: -2.146 tors. eta vs tors. theta energy: -5.856 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -125.895153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.895153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.105334 (E_RNA) where: Base-Base interactions energy: -72.375 where: short stacking energy: -30.835 Base-Backbone interact. energy: -0.591 local terms energy: -33.139616 where: bonds (distance) C4'-P energy: -6.504 bonds (distance) P-C4' energy: -7.312 flat angles C4'-P-C4' energy: -9.233 flat angles P-C4'-P energy: -3.785 tors. eta vs tors. theta energy: -6.305 Dist. restrs. and SS energy: -19.790 (S_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: 450 Temperature: 1.050000 Total energy: -120.746599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.746599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.146599 (E_RNA) where: Base-Base interactions energy: -66.566 where: short stacking energy: -32.923 Base-Backbone interact. energy: -0.622 local terms energy: -31.958625 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -9.280 flat angles P-C4'-P energy: 0.423 tors. eta vs tors. theta energy: -6.435 Dist. restrs. and SS energy: -21.600 (S_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: 1.100000 Total energy: -121.130721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.130721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.653664 (E_RNA) where: Base-Base interactions energy: -65.775 where: short stacking energy: -31.382 Base-Backbone interact. energy: 0.475 local terms energy: -38.353478 where: bonds (distance) C4'-P energy: -7.216 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.968 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -8.548 Dist. restrs. and SS energy: -17.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -120.500612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.500612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.727616 (E_RNA) where: Base-Base interactions energy: -63.786 where: short stacking energy: -25.241 Base-Backbone interact. energy: -0.000 local terms energy: -36.941065 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -9.031 flat angles C4'-P-C4' energy: -7.439 flat angles P-C4'-P energy: -3.331 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: -19.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -117.826258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.826258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.226258 (E_RNA) where: Base-Base interactions energy: -64.292 where: short stacking energy: -31.417 Base-Backbone interact. energy: -0.528 local terms energy: -31.405959 where: bonds (distance) C4'-P energy: -4.190 bonds (distance) P-C4' energy: -5.934 flat angles C4'-P-C4' energy: -8.093 flat angles P-C4'-P energy: -5.015 tors. eta vs tors. theta energy: -8.175 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -119.656860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.656860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.056860 (E_RNA) where: Base-Base interactions energy: -61.666 where: short stacking energy: -25.803 Base-Backbone interact. energy: -0.000 local terms energy: -36.390915 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -8.410 flat angles P-C4'-P energy: -4.751 tors. eta vs tors. theta energy: -6.681 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -116.081228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.081228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.481228 (E_RNA) where: Base-Base interactions energy: -59.756 where: short stacking energy: -32.146 Base-Backbone interact. energy: -0.000 local terms energy: -34.724892 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -7.158 flat angles C4'-P-C4' energy: -7.636 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -6.635 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -107.159457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.159457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.495582 (E_RNA) where: Base-Base interactions energy: -62.101 where: short stacking energy: -24.458 Base-Backbone interact. energy: -0.002 local terms energy: -25.392562 where: bonds (distance) C4'-P energy: -2.520 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -7.412 flat angles P-C4'-P energy: -4.269 tors. eta vs tors. theta energy: -4.542 Dist. restrs. and SS energy: -19.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -129.811711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.811711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.211711 (E_RNA) where: Base-Base interactions energy: -73.387 where: short stacking energy: -31.093 Base-Backbone interact. energy: -0.000 local terms energy: -34.824239 where: bonds (distance) C4'-P energy: -5.419 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -8.099 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -8.078 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -122.689548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.689548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.231828 (E_RNA) where: Base-Base interactions energy: -71.331 where: short stacking energy: -34.332 Base-Backbone interact. energy: -0.027 local terms energy: -33.873806 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -9.144 flat angles P-C4'-P energy: -3.601 tors. eta vs tors. theta energy: -4.156 Dist. restrs. and SS energy: -17.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -128.336606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.336606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.736606 (E_RNA) where: Base-Base interactions energy: -71.932 where: short stacking energy: -29.667 Base-Backbone interact. energy: -0.789 local terms energy: -34.014980 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -6.849 flat angles P-C4'-P energy: -4.253 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: -21.600 (S_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: 1.050000 Total energy: -120.124345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.124345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.524345 (E_RNA) where: Base-Base interactions energy: -68.290 where: short stacking energy: -29.580 Base-Backbone interact. energy: -0.237 local terms energy: -29.997749 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -8.937 flat angles P-C4'-P energy: 2.894 tors. eta vs tors. theta energy: -7.537 Dist. restrs. and SS energy: -21.600 (S_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: 451 Temperature: 1.100000 Total energy: -122.453543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.453543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.853543 (E_RNA) where: Base-Base interactions energy: -68.014 where: short stacking energy: -27.708 Base-Backbone interact. energy: -0.002 local terms energy: -32.837538 where: bonds (distance) C4'-P energy: -6.586 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -5.926 flat angles P-C4'-P energy: -4.302 tors. eta vs tors. theta energy: -7.383 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -120.427211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.427211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.827211 (E_RNA) where: Base-Base interactions energy: -68.760 where: short stacking energy: -27.120 Base-Backbone interact. energy: -0.587 local terms energy: -29.479836 where: bonds (distance) C4'-P energy: -5.001 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -4.577 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -6.170 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -116.555978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.555978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.955978 (E_RNA) where: Base-Base interactions energy: -67.153 where: short stacking energy: -24.674 Base-Backbone interact. energy: -0.001 local terms energy: -27.802152 where: bonds (distance) C4'-P energy: -3.121 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -7.540 flat angles P-C4'-P energy: -3.197 tors. eta vs tors. theta energy: -6.354 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -118.332335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.332335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.732335 (E_RNA) where: Base-Base interactions energy: -63.144 where: short stacking energy: -25.817 Base-Backbone interact. energy: -0.001 local terms energy: -33.587115 where: bonds (distance) C4'-P energy: -7.105 bonds (distance) P-C4' energy: -9.120 flat angles C4'-P-C4' energy: -6.122 flat angles P-C4'-P energy: -3.732 tors. eta vs tors. theta energy: -7.507 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -115.246035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.246035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.494216 (E_RNA) where: Base-Base interactions energy: -64.730 where: short stacking energy: -22.127 Base-Backbone interact. energy: -0.001 local terms energy: -30.764144 where: bonds (distance) C4'-P energy: -5.787 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -6.332 flat angles P-C4'-P energy: -3.059 tors. eta vs tors. theta energy: -6.928 Dist. restrs. and SS energy: -19.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -109.164233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.164233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.592664 (E_RNA) where: Base-Base interactions energy: -58.634 where: short stacking energy: -25.620 Base-Backbone interact. energy: -0.238 local terms energy: -32.720483 where: bonds (distance) C4'-P energy: -4.073 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.731 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -6.811 Dist. restrs. and SS energy: -17.572 (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: 452 Temperature: 0.900000 Total energy: -128.428938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.428938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.828938 (E_RNA) where: Base-Base interactions energy: -68.345 where: short stacking energy: -34.140 Base-Backbone interact. energy: -1.017 local terms energy: -37.467237 where: bonds (distance) C4'-P energy: -7.136 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.610 flat angles P-C4'-P energy: -5.333 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -130.331810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.331810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.731810 (E_RNA) where: Base-Base interactions energy: -72.458 where: short stacking energy: -28.857 Base-Backbone interact. energy: -1.054 local terms energy: -35.219717 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -6.913 flat angles C4'-P-C4' energy: -8.265 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: -21.600 (S_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: 1.000000 Total energy: -126.812319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.812319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.212319 (E_RNA) where: Base-Base interactions energy: -71.547 where: short stacking energy: -26.539 Base-Backbone interact. energy: 0.174 local terms energy: -33.838651 where: bonds (distance) C4'-P energy: -6.582 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -7.247 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -6.121 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -121.363702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.363702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.763702 (E_RNA) where: Base-Base interactions energy: -68.727 where: short stacking energy: -29.150 Base-Backbone interact. energy: -0.122 local terms energy: -30.914821 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -7.035 flat angles P-C4'-P energy: -2.821 tors. eta vs tors. theta energy: -5.255 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.100000 Total energy: -123.848045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.848045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.248045 (E_RNA) where: Base-Base interactions energy: -70.689 where: short stacking energy: -35.498 Base-Backbone interact. energy: -0.001 local terms energy: -31.558815 where: bonds (distance) C4'-P energy: -5.592 bonds (distance) P-C4' energy: -4.575 flat angles C4'-P-C4' energy: -8.086 flat angles P-C4'-P energy: -5.123 tors. eta vs tors. theta energy: -8.183 Dist. restrs. and SS energy: -21.600 (S_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: 452 Temperature: 1.150000 Total energy: -122.407593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.407593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.807593 (E_RNA) where: Base-Base interactions energy: -73.006 where: short stacking energy: -34.110 Base-Backbone interact. energy: -0.000 local terms energy: -27.801643 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -7.558 flat angles P-C4'-P energy: 0.684 tors. eta vs tors. theta energy: -5.354 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -118.369527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.369527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.515058 (E_RNA) where: Base-Base interactions energy: -66.131 where: short stacking energy: -31.024 Base-Backbone interact. energy: -0.000 local terms energy: -34.383582 where: bonds (distance) C4'-P energy: -5.828 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -6.441 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: -17.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -117.106592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.106592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.506592 (E_RNA) where: Base-Base interactions energy: -66.021 where: short stacking energy: -28.750 Base-Backbone interact. energy: -0.196 local terms energy: -29.289974 where: bonds (distance) C4'-P energy: -4.989 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -7.496 flat angles P-C4'-P energy: -3.431 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -113.765290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.765290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.083211 (E_RNA) where: Base-Base interactions energy: -64.208 where: short stacking energy: -30.162 Base-Backbone interact. energy: 1.179 local terms energy: -31.054638 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -6.852 flat angles C4'-P-C4' energy: -6.787 flat angles P-C4'-P energy: -5.182 tors. eta vs tors. theta energy: -5.171 Dist. restrs. and SS energy: -19.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -122.545941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.545941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.945941 (E_RNA) where: Base-Base interactions energy: -66.791 where: short stacking energy: -27.121 Base-Backbone interact. energy: -0.008 local terms energy: -34.146358 where: bonds (distance) C4'-P energy: -5.916 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -8.042 flat angles P-C4'-P energy: -2.999 tors. eta vs tors. theta energy: -7.894 Dist. restrs. and SS energy: -21.600 (S_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: 453 Temperature: 0.900000 Total energy: -127.025373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.025373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.425373 (E_RNA) where: Base-Base interactions energy: -65.842 where: short stacking energy: -28.224 Base-Backbone interact. energy: -0.150 local terms energy: -39.433770 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -9.080 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -127.410562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.410562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.810562 (E_RNA) where: Base-Base interactions energy: -70.101 where: short stacking energy: -27.581 Base-Backbone interact. energy: -0.001 local terms energy: -35.708480 where: bonds (distance) C4'-P energy: -6.718 bonds (distance) P-C4' energy: -9.041 flat angles C4'-P-C4' energy: -8.146 flat angles P-C4'-P energy: -3.716 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -122.249387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.249387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.649387 (E_RNA) where: Base-Base interactions energy: -66.063 where: short stacking energy: -29.648 Base-Backbone interact. energy: -0.002 local terms energy: -34.584946 where: bonds (distance) C4'-P energy: -7.187 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -4.615 flat angles P-C4'-P energy: -6.224 tors. eta vs tors. theta energy: -7.229 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -124.078636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.078636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.478636 (E_RNA) where: Base-Base interactions energy: -70.280 where: short stacking energy: -34.176 Base-Backbone interact. energy: -0.000 local terms energy: -32.198141 where: bonds (distance) C4'-P energy: -6.238 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -6.275 flat angles P-C4'-P energy: -3.417 tors. eta vs tors. theta energy: -6.683 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -121.316910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.316910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.716910 (E_RNA) where: Base-Base interactions energy: -70.096 where: short stacking energy: -29.215 Base-Backbone interact. energy: -0.004 local terms energy: -29.617021 where: bonds (distance) C4'-P energy: -5.447 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -7.159 flat angles P-C4'-P energy: -3.024 tors. eta vs tors. theta energy: -5.421 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -113.028588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.028588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.191102 (E_RNA) where: Base-Base interactions energy: -66.369 where: short stacking energy: -30.488 Base-Backbone interact. energy: -0.010 local terms energy: -28.812275 where: bonds (distance) C4'-P energy: -6.279 bonds (distance) P-C4' energy: -6.487 flat angles C4'-P-C4' energy: -7.638 flat angles P-C4'-P energy: -2.420 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: -17.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -118.744845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.744845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.960576 (E_RNA) where: Base-Base interactions energy: -68.211 where: short stacking energy: -31.436 Base-Backbone interact. energy: -0.000 local terms energy: -30.748743 where: bonds (distance) C4'-P energy: -3.548 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -6.882 flat angles P-C4'-P energy: -4.423 tors. eta vs tors. theta energy: -7.746 Dist. restrs. and SS energy: -19.784 (S_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: 453 Temperature: 1.250000 Total energy: -109.453349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.453349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.853349 (E_RNA) where: Base-Base interactions energy: -60.323 where: short stacking energy: -25.157 Base-Backbone interact. energy: -1.183 local terms energy: -26.347102 where: bonds (distance) C4'-P energy: -4.765 bonds (distance) P-C4' energy: -7.063 flat angles C4'-P-C4' energy: -7.962 flat angles P-C4'-P energy: -0.234 tors. eta vs tors. theta energy: -6.323 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -115.839817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.839817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.055633 (E_RNA) where: Base-Base interactions energy: -67.029 where: short stacking energy: -31.088 Base-Backbone interact. energy: -0.000 local terms energy: -29.026333 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -5.935 flat angles C4'-P-C4' energy: -4.860 flat angles P-C4'-P energy: -3.996 tors. eta vs tors. theta energy: -6.374 Dist. restrs. and SS energy: -19.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -111.668348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.668348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.991414 (E_RNA) where: Base-Base interactions energy: -61.630 where: short stacking energy: -25.693 Base-Backbone interact. energy: -0.001 local terms energy: -30.360703 where: bonds (distance) C4'-P energy: -5.353 bonds (distance) P-C4' energy: -7.431 flat angles C4'-P-C4' energy: -7.211 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: -19.677 (S_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: 454 Temperature: 0.900000 Total energy: -123.761776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.761776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.161776 (E_RNA) where: Base-Base interactions energy: -71.254 where: short stacking energy: -26.288 Base-Backbone interact. energy: -0.089 local terms energy: -30.818775 where: bonds (distance) C4'-P energy: -6.222 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -6.004 flat angles P-C4'-P energy: -3.285 tors. eta vs tors. theta energy: -7.354 Dist. restrs. and SS energy: -21.600 (S_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: 454 Temperature: 0.950000 Total energy: -123.923451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.923451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.323451 (E_RNA) where: Base-Base interactions energy: -68.024 where: short stacking energy: -28.260 Base-Backbone interact. energy: -0.001 local terms energy: -34.298351 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -6.917 flat angles C4'-P-C4' energy: -6.714 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -7.020 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -125.544951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.544951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.944951 (E_RNA) where: Base-Base interactions energy: -67.169 where: short stacking energy: -30.756 Base-Backbone interact. energy: -0.000 local terms energy: -36.775908 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -8.763 flat angles P-C4'-P energy: -1.852 tors. eta vs tors. theta energy: -8.653 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -125.867007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.867007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.267007 (E_RNA) where: Base-Base interactions energy: -70.651 where: short stacking energy: -31.855 Base-Backbone interact. energy: -1.017 local terms energy: -32.598771 where: bonds (distance) C4'-P energy: -6.214 bonds (distance) P-C4' energy: -7.322 flat angles C4'-P-C4' energy: -7.353 flat angles P-C4'-P energy: -3.953 tors. eta vs tors. theta energy: -7.757 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -121.236303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.236303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.475070 (E_RNA) where: Base-Base interactions energy: -65.182 where: short stacking energy: -26.234 Base-Backbone interact. energy: -0.016 local terms energy: -36.276952 where: bonds (distance) C4'-P energy: -7.488 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -6.559 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -6.132 Dist. restrs. and SS energy: -19.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -117.446130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.446130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.846130 (E_RNA) where: Base-Base interactions energy: -63.822 where: short stacking energy: -28.059 Base-Backbone interact. energy: -0.005 local terms energy: -32.019284 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -6.428 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -117.966630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.966630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.366630 (E_RNA) where: Base-Base interactions energy: -66.147 where: short stacking energy: -29.008 Base-Backbone interact. energy: 0.806 local terms energy: -31.026228 where: bonds (distance) C4'-P energy: -3.626 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -6.840 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -6.305 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -122.052445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.052445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.452445 (E_RNA) where: Base-Base interactions energy: -64.979 where: short stacking energy: -26.158 Base-Backbone interact. energy: -0.314 local terms energy: -35.159288 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -9.306 flat angles C4'-P-C4' energy: -7.836 flat angles P-C4'-P energy: -4.035 tors. eta vs tors. theta energy: -6.209 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -119.144442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.144442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.544442 (E_RNA) where: Base-Base interactions energy: -64.440 where: short stacking energy: -27.097 Base-Backbone interact. energy: -0.128 local terms energy: -32.976561 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -6.738 flat angles C4'-P-C4' energy: -6.709 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -5.895 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -111.616109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.616109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.016109 (E_RNA) where: Base-Base interactions energy: -57.592 where: short stacking energy: -25.063 Base-Backbone interact. energy: -0.033 local terms energy: -32.391320 where: bonds (distance) C4'-P energy: -4.810 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -8.502 flat angles P-C4'-P energy: -1.712 tors. eta vs tors. theta energy: -9.605 Dist. restrs. and SS energy: -21.600 (S_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: 455 Temperature: 0.900000 Total energy: -129.018627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.018627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.418627 (E_RNA) where: Base-Base interactions energy: -72.324 where: short stacking energy: -32.642 Base-Backbone interact. energy: -0.354 local terms energy: -34.741423 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.644 flat angles P-C4'-P energy: -2.742 tors. eta vs tors. theta energy: -7.801 Dist. restrs. and SS energy: -21.600 (S_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: 455 Temperature: 0.950000 Total energy: -127.593443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.593443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.993443 (E_RNA) where: Base-Base interactions energy: -68.796 where: short stacking energy: -28.613 Base-Backbone interact. energy: -1.062 local terms energy: -36.135126 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -8.107 flat angles P-C4'-P energy: -5.231 tors. eta vs tors. theta energy: -5.980 Dist. restrs. and SS energy: -21.600 (S_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: 455 Temperature: 1.000000 Total energy: -127.601244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.601244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.814014 (E_RNA) where: Base-Base interactions energy: -72.273 where: short stacking energy: -28.223 Base-Backbone interact. energy: -0.006 local terms energy: -35.535106 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -8.759 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: -19.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -115.712158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.712158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.927349 (E_RNA) where: Base-Base interactions energy: -63.671 where: short stacking energy: -24.759 Base-Backbone interact. energy: 0.764 local terms energy: -33.019588 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -6.529 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -5.208 Dist. restrs. and SS energy: -19.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -124.088908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.088908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.488908 (E_RNA) where: Base-Base interactions energy: -67.351 where: short stacking energy: -29.029 Base-Backbone interact. energy: -0.001 local terms energy: -35.137524 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -7.277 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -6.095 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -121.611937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.611937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.011937 (E_RNA) where: Base-Base interactions energy: -64.589 where: short stacking energy: -27.913 Base-Backbone interact. energy: -0.354 local terms energy: -35.069530 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.987 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -5.535 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -118.635569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.635569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.856169 (E_RNA) where: Base-Base interactions energy: -64.376 where: short stacking energy: -27.900 Base-Backbone interact. energy: 1.156 local terms energy: -35.636707 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -8.797 flat angles P-C4'-P energy: -4.411 tors. eta vs tors. theta energy: -3.884 Dist. restrs. and SS energy: -19.779 (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: 455 Temperature: 1.250000 Total energy: -120.469785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.469785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.869785 (E_RNA) where: Base-Base interactions energy: -63.787 where: short stacking energy: -33.493 Base-Backbone interact. energy: -0.866 local terms energy: -34.216230 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -7.865 flat angles C4'-P-C4' energy: -8.654 flat angles P-C4'-P energy: -2.180 tors. eta vs tors. theta energy: -7.815 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -110.191476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.191476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.591476 (E_RNA) where: Base-Base interactions energy: -64.711 where: short stacking energy: -17.507 Base-Backbone interact. energy: 0.364 local terms energy: -24.244841 where: bonds (distance) C4'-P energy: -6.860 bonds (distance) P-C4' energy: -4.858 flat angles C4'-P-C4' energy: -7.075 flat angles P-C4'-P energy: -2.963 tors. eta vs tors. theta energy: -2.488 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -108.398867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.398867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.744430 (E_RNA) where: Base-Base interactions energy: -63.771 where: short stacking energy: -33.672 Base-Backbone interact. energy: -0.001 local terms energy: -30.972210 where: bonds (distance) C4'-P energy: -5.220 bonds (distance) P-C4' energy: -7.999 flat angles C4'-P-C4' energy: -6.577 flat angles P-C4'-P energy: -4.497 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: -13.654 (S_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: 456 Temperature: 0.900000 Total energy: -129.995426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.995426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.395426 (E_RNA) where: Base-Base interactions energy: -68.596 where: short stacking energy: -32.654 Base-Backbone interact. energy: -0.000 local terms energy: -39.798941 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -7.524 flat angles C4'-P-C4' energy: -8.392 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -8.366 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -121.180639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.180639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.580639 (E_RNA) where: Base-Base interactions energy: -65.091 where: short stacking energy: -27.083 Base-Backbone interact. energy: -1.189 local terms energy: -33.300352 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -8.865 flat angles C4'-P-C4' energy: -8.910 flat angles P-C4'-P energy: -4.510 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: -21.600 (S_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: 456 Temperature: 1.000000 Total energy: -122.532158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.532158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.932158 (E_RNA) where: Base-Base interactions energy: -69.845 where: short stacking energy: -30.183 Base-Backbone interact. energy: -0.291 local terms energy: -30.796590 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -7.530 flat angles C4'-P-C4' energy: -6.684 flat angles P-C4'-P energy: -4.233 tors. eta vs tors. theta energy: -4.364 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -120.596810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.596810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.996810 (E_RNA) where: Base-Base interactions energy: -67.684 where: short stacking energy: -30.336 Base-Backbone interact. energy: -0.001 local terms energy: -31.312328 where: bonds (distance) C4'-P energy: -5.725 bonds (distance) P-C4' energy: -7.760 flat angles C4'-P-C4' energy: -6.267 flat angles P-C4'-P energy: -4.245 tors. eta vs tors. theta energy: -7.316 Dist. restrs. and SS energy: -21.600 (S_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: 456 Temperature: 1.100000 Total energy: -120.437264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.437264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.837264 (E_RNA) where: Base-Base interactions energy: -65.928 where: short stacking energy: -35.694 Base-Backbone interact. energy: -0.000 local terms energy: -32.909242 where: bonds (distance) C4'-P energy: -6.640 bonds (distance) P-C4' energy: -7.058 flat angles C4'-P-C4' energy: -8.293 flat angles P-C4'-P energy: -2.301 tors. eta vs tors. theta energy: -8.616 Dist. restrs. and SS energy: -21.600 (S_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: 456 Temperature: 1.150000 Total energy: -123.356781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.356781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.756781 (E_RNA) where: Base-Base interactions energy: -67.001 where: short stacking energy: -30.721 Base-Backbone interact. energy: -0.122 local terms energy: -34.633970 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -7.118 flat angles C4'-P-C4' energy: -8.141 flat angles P-C4'-P energy: -4.261 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -117.123796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.123796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.523796 (E_RNA) where: Base-Base interactions energy: -63.658 where: short stacking energy: -25.333 Base-Backbone interact. energy: -0.202 local terms energy: -31.664188 where: bonds (distance) C4'-P energy: -6.264 bonds (distance) P-C4' energy: -5.230 flat angles C4'-P-C4' energy: -6.970 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -110.904695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.904695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.133145 (E_RNA) where: Base-Base interactions energy: -65.196 where: short stacking energy: -22.737 Base-Backbone interact. energy: -0.000 local terms energy: -25.936913 where: bonds (distance) C4'-P energy: -5.547 bonds (distance) P-C4' energy: -7.244 flat angles C4'-P-C4' energy: -2.449 flat angles P-C4'-P energy: -4.221 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: -19.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -118.823630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.823630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.223630 (E_RNA) where: Base-Base interactions energy: -64.800 where: short stacking energy: -23.514 Base-Backbone interact. energy: -0.094 local terms energy: -32.328963 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -3.911 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -111.017265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.017265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.417265 (E_RNA) where: Base-Base interactions energy: -67.680 where: short stacking energy: -26.087 Base-Backbone interact. energy: -0.075 local terms energy: -21.662549 where: bonds (distance) C4'-P energy: -2.347 bonds (distance) P-C4' energy: -7.165 flat angles C4'-P-C4' energy: -6.717 flat angles P-C4'-P energy: -1.197 tors. eta vs tors. theta energy: -4.237 Dist. restrs. and SS energy: -21.600 (S_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: 457 Temperature: 0.900000 Total energy: -127.040496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.040496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.440496 (E_RNA) where: Base-Base interactions energy: -74.519 where: short stacking energy: -31.147 Base-Backbone interact. energy: -0.289 local terms energy: -30.632478 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -7.034 flat angles C4'-P-C4' energy: -7.419 flat angles P-C4'-P energy: -3.184 tors. eta vs tors. theta energy: -4.937 Dist. restrs. and SS energy: -21.600 (S_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: 457 Temperature: 0.950000 Total energy: -124.851433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.851433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.251433 (E_RNA) where: Base-Base interactions energy: -67.983 where: short stacking energy: -30.488 Base-Backbone interact. energy: -0.000 local terms energy: -35.267681 where: bonds (distance) C4'-P energy: -6.979 bonds (distance) P-C4' energy: -8.548 flat angles C4'-P-C4' energy: -8.314 flat angles P-C4'-P energy: -5.077 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -127.117351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.117351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.517351 (E_RNA) where: Base-Base interactions energy: -69.097 where: short stacking energy: -30.437 Base-Backbone interact. energy: 0.281 local terms energy: -36.701483 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -9.144 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -127.116757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.116757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.516757 (E_RNA) where: Base-Base interactions energy: -75.241 where: short stacking energy: -34.031 Base-Backbone interact. energy: -0.000 local terms energy: -30.275981 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -4.480 flat angles C4'-P-C4' energy: -6.767 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: -4.621 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.100000 Total energy: -121.961687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.961687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.361687 (E_RNA) where: Base-Base interactions energy: -65.582 where: short stacking energy: -25.615 Base-Backbone interact. energy: -0.005 local terms energy: -34.774975 where: bonds (distance) C4'-P energy: -6.362 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -7.689 flat angles P-C4'-P energy: -4.293 tors. eta vs tors. theta energy: -8.231 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -119.893641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.893641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.148127 (E_RNA) where: Base-Base interactions energy: -68.334 where: short stacking energy: -32.136 Base-Backbone interact. energy: -0.041 local terms energy: -31.773449 where: bonds (distance) C4'-P energy: -5.746 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.461 flat angles P-C4'-P energy: -3.214 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: -19.746 (S_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: 457 Temperature: 1.200000 Total energy: -115.885484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.885484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.285484 (E_RNA) where: Base-Base interactions energy: -63.189 where: short stacking energy: -24.608 Base-Backbone interact. energy: -0.709 local terms energy: -30.386859 where: bonds (distance) C4'-P energy: -4.811 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -5.601 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -6.427 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -122.518231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.518231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.918231 (E_RNA) where: Base-Base interactions energy: -72.032 where: short stacking energy: -32.894 Base-Backbone interact. energy: -0.003 local terms energy: -28.882870 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -7.492 flat angles C4'-P-C4' energy: -6.134 flat angles P-C4'-P energy: -1.627 tors. eta vs tors. theta energy: -5.698 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -115.645198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.645198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.847045 (E_RNA) where: Base-Base interactions energy: -65.888 where: short stacking energy: -25.940 Base-Backbone interact. energy: -0.216 local terms energy: -29.743355 where: bonds (distance) C4'-P energy: -6.889 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -3.740 flat angles P-C4'-P energy: -4.323 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: -19.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -117.027811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.027811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.306557 (E_RNA) where: Base-Base interactions energy: -69.271 where: short stacking energy: -35.268 Base-Backbone interact. energy: -0.000 local terms energy: -30.035719 where: bonds (distance) C4'-P energy: -5.788 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -5.120 flat angles P-C4'-P energy: -3.331 tors. eta vs tors. theta energy: -6.967 Dist. restrs. and SS energy: -17.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -128.532194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.532194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.932194 (E_RNA) where: Base-Base interactions energy: -71.834 where: short stacking energy: -33.154 Base-Backbone interact. energy: -0.000 local terms energy: -35.097979 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -8.498 flat angles P-C4'-P energy: -5.063 tors. eta vs tors. theta energy: -6.862 Dist. restrs. and SS energy: -21.600 (S_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: 458 Temperature: 0.950000 Total energy: -122.479605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.479605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.879605 (E_RNA) where: Base-Base interactions energy: -67.347 where: short stacking energy: -29.182 Base-Backbone interact. energy: -0.000 local terms energy: -33.532632 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -7.180 flat angles C4'-P-C4' energy: -8.153 flat angles P-C4'-P energy: -3.780 tors. eta vs tors. theta energy: -6.736 Dist. restrs. and SS energy: -21.600 (S_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: 458 Temperature: 1.000000 Total energy: -122.254486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.254486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.654486 (E_RNA) where: Base-Base interactions energy: -68.398 where: short stacking energy: -26.706 Base-Backbone interact. energy: -0.001 local terms energy: -32.256158 where: bonds (distance) C4'-P energy: -7.107 bonds (distance) P-C4' energy: -6.843 flat angles C4'-P-C4' energy: -6.690 flat angles P-C4'-P energy: -4.808 tors. eta vs tors. theta energy: -6.809 Dist. restrs. and SS energy: -21.600 (S_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: 458 Temperature: 1.050000 Total energy: -124.073437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.073437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.473437 (E_RNA) where: Base-Base interactions energy: -68.484 where: short stacking energy: -29.782 Base-Backbone interact. energy: -0.000 local terms energy: -33.989285 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -4.461 flat angles C4'-P-C4' energy: -8.972 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: -7.487 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -119.026942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.026942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.426942 (E_RNA) where: Base-Base interactions energy: -68.752 where: short stacking energy: -25.728 Base-Backbone interact. energy: -0.851 local terms energy: -27.823605 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -5.536 flat angles C4'-P-C4' energy: -4.847 flat angles P-C4'-P energy: -3.237 tors. eta vs tors. theta energy: -6.670 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -124.473931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.473931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.873931 (E_RNA) where: Base-Base interactions energy: -66.558 where: short stacking energy: -26.715 Base-Backbone interact. energy: -0.668 local terms energy: -35.648286 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -7.813 flat angles P-C4'-P energy: -4.489 tors. eta vs tors. theta energy: -7.880 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -113.482048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.482048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.882048 (E_RNA) where: Base-Base interactions energy: -61.957 where: short stacking energy: -25.647 Base-Backbone interact. energy: -0.007 local terms energy: -29.917793 where: bonds (distance) C4'-P energy: -4.782 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -7.124 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -6.420 Dist. restrs. and SS energy: -21.600 (S_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: 458 Temperature: 1.250000 Total energy: -117.764212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.764212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.164212 (E_RNA) where: Base-Base interactions energy: -62.324 where: short stacking energy: -25.775 Base-Backbone interact. energy: -0.041 local terms energy: -33.798982 where: bonds (distance) C4'-P energy: -5.683 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.301 flat angles P-C4'-P energy: -4.655 tors. eta vs tors. theta energy: -5.839 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -110.814923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.814923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.454121 (E_RNA) where: Base-Base interactions energy: -72.581 where: short stacking energy: -22.962 Base-Backbone interact. energy: -0.028 local terms energy: -23.845474 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -6.355 flat angles C4'-P-C4' energy: -3.304 flat angles P-C4'-P energy: -2.937 tors. eta vs tors. theta energy: -2.809 Dist. restrs. and SS energy: -14.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -119.588638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.588638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.988638 (E_RNA) where: Base-Base interactions energy: -63.792 where: short stacking energy: -27.795 Base-Backbone interact. energy: -0.001 local terms energy: -34.195575 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -4.443 flat angles P-C4'-P energy: -4.271 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -130.492124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.492124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.892124 (E_RNA) where: Base-Base interactions energy: -73.133 where: short stacking energy: -29.899 Base-Backbone interact. energy: -1.182 local terms energy: -34.577144 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -7.435 flat angles C4'-P-C4' energy: -8.175 flat angles P-C4'-P energy: -2.754 tors. eta vs tors. theta energy: -8.297 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -127.351292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.351292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.751292 (E_RNA) where: Base-Base interactions energy: -73.281 where: short stacking energy: -33.441 Base-Backbone interact. energy: -1.183 local terms energy: -31.287583 where: bonds (distance) C4'-P energy: -6.251 bonds (distance) P-C4' energy: -6.734 flat angles C4'-P-C4' energy: -6.743 flat angles P-C4'-P energy: -3.838 tors. eta vs tors. theta energy: -7.721 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -125.714016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.714016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.114016 (E_RNA) where: Base-Base interactions energy: -71.216 where: short stacking energy: -32.894 Base-Backbone interact. energy: -0.000 local terms energy: -32.897867 where: bonds (distance) C4'-P energy: -7.166 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -6.785 flat angles P-C4'-P energy: -6.064 tors. eta vs tors. theta energy: -5.757 Dist. restrs. and SS energy: -21.600 (S_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: 459 Temperature: 1.050000 Total energy: -119.521186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.521186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.921186 (E_RNA) where: Base-Base interactions energy: -63.983 where: short stacking energy: -29.651 Base-Backbone interact. energy: -0.000 local terms energy: -33.938112 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -6.468 flat angles C4'-P-C4' energy: -5.061 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -7.706 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -124.692617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.692617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.912947 (E_RNA) where: Base-Base interactions energy: -68.909 where: short stacking energy: -31.454 Base-Backbone interact. energy: -0.236 local terms energy: -35.767497 where: bonds (distance) C4'-P energy: -6.839 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -8.243 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -6.685 Dist. restrs. and SS energy: -19.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -122.198234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.198234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.432139 (E_RNA) where: Base-Base interactions energy: -70.970 where: short stacking energy: -26.952 Base-Backbone interact. energy: -0.001 local terms energy: -31.461343 where: bonds (distance) C4'-P energy: -5.775 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -6.586 flat angles P-C4'-P energy: -4.687 tors. eta vs tors. theta energy: -5.512 Dist. restrs. and SS energy: -19.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -124.079532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.079532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.479532 (E_RNA) where: Base-Base interactions energy: -68.543 where: short stacking energy: -34.414 Base-Backbone interact. energy: -0.001 local terms energy: -33.936465 where: bonds (distance) C4'-P energy: -6.283 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -8.271 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: -5.671 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -118.654621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.654621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.054621 (E_RNA) where: Base-Base interactions energy: -71.843 where: short stacking energy: -30.427 Base-Backbone interact. energy: -0.000 local terms energy: -25.211060 where: bonds (distance) C4'-P energy: -4.952 bonds (distance) P-C4' energy: -5.926 flat angles C4'-P-C4' energy: -4.386 flat angles P-C4'-P energy: -5.144 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -110.947717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.947717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.347717 (E_RNA) where: Base-Base interactions energy: -63.907 where: short stacking energy: -23.950 Base-Backbone interact. energy: -0.003 local terms energy: -25.437337 where: bonds (distance) C4'-P energy: -4.939 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -3.410 flat angles P-C4'-P energy: -2.148 tors. eta vs tors. theta energy: -6.298 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -118.008605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.008605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.408605 (E_RNA) where: Base-Base interactions energy: -62.438 where: short stacking energy: -25.760 Base-Backbone interact. energy: -0.008 local terms energy: -33.962683 where: bonds (distance) C4'-P energy: -6.769 bonds (distance) P-C4' energy: -6.492 flat angles C4'-P-C4' energy: -7.777 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -7.695 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -128.483857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.483857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.883857 (E_RNA) where: Base-Base interactions energy: -70.554 where: short stacking energy: -33.063 Base-Backbone interact. energy: -0.006 local terms energy: -36.323909 where: bonds (distance) C4'-P energy: -6.689 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -7.217 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: -21.600 (S_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: 460 Temperature: 0.950000 Total energy: -126.344492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.344492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.744492 (E_RNA) where: Base-Base interactions energy: -66.896 where: short stacking energy: -29.464 Base-Backbone interact. energy: -0.001 local terms energy: -37.847066 where: bonds (distance) C4'-P energy: -7.005 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -8.434 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -7.278 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -127.412133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.412133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.812133 (E_RNA) where: Base-Base interactions energy: -70.557 where: short stacking energy: -30.177 Base-Backbone interact. energy: -0.003 local terms energy: -35.251807 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.364 flat angles C4'-P-C4' energy: -7.371 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -125.059398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.059398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.459398 (E_RNA) where: Base-Base interactions energy: -68.595 where: short stacking energy: -26.427 Base-Backbone interact. energy: -0.000 local terms energy: -34.863608 where: bonds (distance) C4'-P energy: -4.711 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -8.154 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -114.385195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.385195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.785195 (E_RNA) where: Base-Base interactions energy: -60.865 where: short stacking energy: -21.792 Base-Backbone interact. energy: -0.040 local terms energy: -31.879861 where: bonds (distance) C4'-P energy: -5.961 bonds (distance) P-C4' energy: -7.558 flat angles C4'-P-C4' energy: -7.667 flat angles P-C4'-P energy: -2.899 tors. eta vs tors. theta energy: -7.796 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -120.493852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.493852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.733476 (E_RNA) where: Base-Base interactions energy: -75.450 where: short stacking energy: -24.573 Base-Backbone interact. energy: -0.017 local terms energy: -25.265867 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -4.396 flat angles P-C4'-P energy: -1.816 tors. eta vs tors. theta energy: -2.344 Dist. restrs. and SS energy: -19.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -120.191263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.191263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.591263 (E_RNA) where: Base-Base interactions energy: -65.527 where: short stacking energy: -32.534 Base-Backbone interact. energy: -1.053 local terms energy: -32.011906 where: bonds (distance) C4'-P energy: -6.495 bonds (distance) P-C4' energy: -5.708 flat angles C4'-P-C4' energy: -7.285 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -7.620 Dist. restrs. and SS energy: -21.600 (S_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: 460 Temperature: 1.250000 Total energy: -113.605605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.605605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.005605 (E_RNA) where: Base-Base interactions energy: -66.419 where: short stacking energy: -30.446 Base-Backbone interact. energy: -0.122 local terms energy: -25.464597 where: bonds (distance) C4'-P energy: -4.860 bonds (distance) P-C4' energy: -6.401 flat angles C4'-P-C4' energy: -6.119 flat angles P-C4'-P energy: -1.450 tors. eta vs tors. theta energy: -6.635 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -114.606543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.606543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.006543 (E_RNA) where: Base-Base interactions energy: -63.770 where: short stacking energy: -26.611 Base-Backbone interact. energy: -0.000 local terms energy: -29.235907 where: bonds (distance) C4'-P energy: -5.862 bonds (distance) P-C4' energy: -6.533 flat angles C4'-P-C4' energy: -6.925 flat angles P-C4'-P energy: -1.567 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -114.139634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.139634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.539634 (E_RNA) where: Base-Base interactions energy: -60.202 where: short stacking energy: -22.979 Base-Backbone interact. energy: 0.196 local terms energy: -32.533613 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -7.352 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -3.873 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -126.608881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.608881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.008881 (E_RNA) where: Base-Base interactions energy: -71.076 where: short stacking energy: -26.445 Base-Backbone interact. energy: 1.264 local terms energy: -35.196093 where: bonds (distance) C4'-P energy: -7.730 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.632 flat angles P-C4'-P energy: -4.965 tors. eta vs tors. theta energy: -6.230 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -127.808134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.808134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.208134 (E_RNA) where: Base-Base interactions energy: -70.568 where: short stacking energy: -27.703 Base-Backbone interact. energy: -0.976 local terms energy: -34.664457 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -7.037 flat angles C4'-P-C4' energy: -8.183 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -123.928673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.928673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.516735 (E_RNA) where: Base-Base interactions energy: -67.644 where: short stacking energy: -30.679 Base-Backbone interact. energy: -0.379 local terms energy: -38.493845 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -8.230 flat angles P-C4'-P energy: -3.574 tors. eta vs tors. theta energy: -8.990 Dist. restrs. and SS energy: -17.412 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -121.798262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.798262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.198262 (E_RNA) where: Base-Base interactions energy: -70.278 where: short stacking energy: -30.773 Base-Backbone interact. energy: -0.000 local terms energy: -29.920490 where: bonds (distance) C4'-P energy: -8.217 bonds (distance) P-C4' energy: -6.942 flat angles C4'-P-C4' energy: -7.298 flat angles P-C4'-P energy: -1.332 tors. eta vs tors. theta energy: -6.131 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -121.364618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.364618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.764618 (E_RNA) where: Base-Base interactions energy: -68.322 where: short stacking energy: -29.329 Base-Backbone interact. energy: -0.001 local terms energy: -31.442003 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -4.859 flat angles P-C4'-P energy: -0.944 tors. eta vs tors. theta energy: -8.172 Dist. restrs. and SS energy: -21.600 (S_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: 461 Temperature: 1.150000 Total energy: -120.259337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.259337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.659337 (E_RNA) where: Base-Base interactions energy: -68.478 where: short stacking energy: -29.002 Base-Backbone interact. energy: -1.394 local terms energy: -28.787486 where: bonds (distance) C4'-P energy: -7.115 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -4.890 flat angles P-C4'-P energy: -3.160 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -116.019260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.019260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.419260 (E_RNA) where: Base-Base interactions energy: -60.839 where: short stacking energy: -26.288 Base-Backbone interact. energy: -0.025 local terms energy: -33.555000 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -8.827 flat angles P-C4'-P energy: -4.349 tors. eta vs tors. theta energy: -5.685 Dist. restrs. and SS energy: -21.600 (S_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: 461 Temperature: 1.250000 Total energy: -120.914011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.914011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.314011 (E_RNA) where: Base-Base interactions energy: -63.777 where: short stacking energy: -34.821 Base-Backbone interact. energy: -1.053 local terms energy: -34.483966 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -8.134 flat angles P-C4'-P energy: -3.542 tors. eta vs tors. theta energy: -7.137 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -119.837338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.837338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.237338 (E_RNA) where: Base-Base interactions energy: -71.626 where: short stacking energy: -28.219 Base-Backbone interact. energy: -0.449 local terms energy: -26.163160 where: bonds (distance) C4'-P energy: -7.196 bonds (distance) P-C4' energy: -5.662 flat angles C4'-P-C4' energy: -2.967 flat angles P-C4'-P energy: -4.012 tors. eta vs tors. theta energy: -6.327 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -114.856241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.856241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.256241 (E_RNA) where: Base-Base interactions energy: -60.770 where: short stacking energy: -29.289 Base-Backbone interact. energy: -0.000 local terms energy: -32.485900 where: bonds (distance) C4'-P energy: -4.594 bonds (distance) P-C4' energy: -7.423 flat angles C4'-P-C4' energy: -7.998 flat angles P-C4'-P energy: -4.823 tors. eta vs tors. theta energy: -7.648 Dist. restrs. and SS energy: -21.600 (S_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: 462 Temperature: 0.900000 Total energy: -127.448018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.448018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.848018 (E_RNA) where: Base-Base interactions energy: -72.062 where: short stacking energy: -34.041 Base-Backbone interact. energy: -0.178 local terms energy: -33.608078 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -6.750 flat angles P-C4'-P energy: -3.975 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -126.442755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.442755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.842755 (E_RNA) where: Base-Base interactions energy: -69.250 where: short stacking energy: -33.060 Base-Backbone interact. energy: -0.216 local terms energy: -35.377409 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -7.301 flat angles P-C4'-P energy: -3.115 tors. eta vs tors. theta energy: -8.727 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -120.676845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.676845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.076845 (E_RNA) where: Base-Base interactions energy: -63.648 where: short stacking energy: -27.848 Base-Backbone interact. energy: -0.842 local terms energy: -34.586750 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -5.633 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -6.436 Dist. restrs. and SS energy: -21.600 (S_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: 462 Temperature: 1.050000 Total energy: -123.269998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.269998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.669998 (E_RNA) where: Base-Base interactions energy: -69.996 where: short stacking energy: -29.083 Base-Backbone interact. energy: 0.901 local terms energy: -32.575032 where: bonds (distance) C4'-P energy: -6.127 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -6.200 flat angles P-C4'-P energy: -3.000 tors. eta vs tors. theta energy: -7.931 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -120.832182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.832182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.232182 (E_RNA) where: Base-Base interactions energy: -66.533 where: short stacking energy: -28.451 Base-Backbone interact. energy: -0.000 local terms energy: -32.698751 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -6.109 flat angles P-C4'-P energy: -4.767 tors. eta vs tors. theta energy: -6.283 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -125.008671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.008671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.408671 (E_RNA) where: Base-Base interactions energy: -71.635 where: short stacking energy: -29.916 Base-Backbone interact. energy: -0.873 local terms energy: -30.900355 where: bonds (distance) C4'-P energy: -3.576 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -6.575 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -5.855 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -117.356793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.356793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.756793 (E_RNA) where: Base-Base interactions energy: -71.883 where: short stacking energy: -19.650 Base-Backbone interact. energy: -0.109 local terms energy: -23.765261 where: bonds (distance) C4'-P energy: -5.718 bonds (distance) P-C4' energy: -5.984 flat angles C4'-P-C4' energy: -6.254 flat angles P-C4'-P energy: -3.776 tors. eta vs tors. theta energy: -2.033 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.250000 Total energy: -116.106398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.106398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.320628 (E_RNA) where: Base-Base interactions energy: -63.159 where: short stacking energy: -28.129 Base-Backbone interact. energy: -0.156 local terms energy: -33.005517 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -8.796 flat angles C4'-P-C4' energy: -9.080 flat angles P-C4'-P energy: -2.505 tors. eta vs tors. theta energy: -6.068 Dist. restrs. and SS energy: -19.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -112.189139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.189139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.589139 (E_RNA) where: Base-Base interactions energy: -62.852 where: short stacking energy: -27.817 Base-Backbone interact. energy: -0.000 local terms energy: -27.736672 where: bonds (distance) C4'-P energy: -3.398 bonds (distance) P-C4' energy: -4.634 flat angles C4'-P-C4' energy: -7.095 flat angles P-C4'-P energy: -4.294 tors. eta vs tors. theta energy: -8.315 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -115.061947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.061947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.461947 (E_RNA) where: Base-Base interactions energy: -63.583 where: short stacking energy: -28.895 Base-Backbone interact. energy: -0.847 local terms energy: -29.032312 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -5.368 flat angles C4'-P-C4' energy: -7.834 flat angles P-C4'-P energy: -3.821 tors. eta vs tors. theta energy: -5.718 Dist. restrs. and SS energy: -21.600 (S_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: 463 Temperature: 0.900000 Total energy: -124.543599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.543599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.943599 (E_RNA) where: Base-Base interactions energy: -69.556 where: short stacking energy: -29.478 Base-Backbone interact. energy: -1.019 local terms energy: -32.368674 where: bonds (distance) C4'-P energy: -6.246 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -7.948 flat angles P-C4'-P energy: -3.520 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: -21.600 (S_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: 463 Temperature: 0.950000 Total energy: -126.401329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.401329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.801329 (E_RNA) where: Base-Base interactions energy: -68.621 where: short stacking energy: -27.249 Base-Backbone interact. energy: -0.911 local terms energy: -35.269024 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.905 flat angles C4'-P-C4' energy: -6.582 flat angles P-C4'-P energy: -3.159 tors. eta vs tors. theta energy: -8.299 Dist. restrs. and SS energy: -21.600 (S_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: 1.000000 Total energy: -126.269641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.269641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.669641 (E_RNA) where: Base-Base interactions energy: -67.929 where: short stacking energy: -28.630 Base-Backbone interact. energy: -0.002 local terms energy: -36.738546 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -5.779 flat angles C4'-P-C4' energy: -7.820 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -9.248 Dist. restrs. and SS energy: -21.600 (S_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: 463 Temperature: 1.050000 Total energy: -125.838905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.838905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.238905 (E_RNA) where: Base-Base interactions energy: -66.646 where: short stacking energy: -29.421 Base-Backbone interact. energy: -0.001 local terms energy: -37.592568 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -6.913 flat angles C4'-P-C4' energy: -7.767 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -8.159 Dist. restrs. and SS energy: -21.600 (S_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: 1.100000 Total energy: -127.041397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.041397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.441397 (E_RNA) where: Base-Base interactions energy: -71.689 where: short stacking energy: -32.962 Base-Backbone interact. energy: -0.000 local terms energy: -33.752592 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -8.091 flat angles C4'-P-C4' energy: -7.984 flat angles P-C4'-P energy: -0.744 tors. eta vs tors. theta energy: -9.061 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -119.125428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.125428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.525428 (E_RNA) where: Base-Base interactions energy: -66.918 where: short stacking energy: -28.345 Base-Backbone interact. energy: -0.841 local terms energy: -29.766429 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -8.158 flat angles P-C4'-P energy: -3.590 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -126.993641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.993641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.393641 (E_RNA) where: Base-Base interactions energy: -77.175 where: short stacking energy: -23.800 Base-Backbone interact. energy: -0.149 local terms energy: -28.069798 where: bonds (distance) C4'-P energy: -4.421 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.806 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: -1.818 Dist. restrs. and SS energy: -21.600 (S_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: 463 Temperature: 1.250000 Total energy: -115.615502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.615502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.015502 (E_RNA) where: Base-Base interactions energy: -63.711 where: short stacking energy: -28.962 Base-Backbone interact. energy: 0.085 local terms energy: -30.389511 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -6.674 flat angles C4'-P-C4' energy: -6.128 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -4.756 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -113.632450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.632450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.032450 (E_RNA) where: Base-Base interactions energy: -65.283 where: short stacking energy: -29.207 Base-Backbone interact. energy: 0.093 local terms energy: -26.842385 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -5.482 flat angles C4'-P-C4' energy: -7.668 flat angles P-C4'-P energy: -3.397 tors. eta vs tors. theta energy: -3.887 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -112.849997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.849997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.995907 (E_RNA) where: Base-Base interactions energy: -61.604 where: short stacking energy: -31.538 Base-Backbone interact. energy: -0.000 local terms energy: -33.391790 where: bonds (distance) C4'-P energy: -6.818 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -8.094 flat angles P-C4'-P energy: -2.324 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: -17.854 (S_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: 464 Temperature: 0.900000 Total energy: -127.957544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.957544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.357544 (E_RNA) where: Base-Base interactions energy: -71.212 where: short stacking energy: -33.314 Base-Backbone interact. energy: -0.000 local terms energy: -35.145204 where: bonds (distance) C4'-P energy: -7.274 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -7.843 flat angles P-C4'-P energy: -3.956 tors. eta vs tors. theta energy: -7.238 Dist. restrs. and SS energy: -21.600 (S_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: 464 Temperature: 0.950000 Total energy: -129.816777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.816777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.216777 (E_RNA) where: Base-Base interactions energy: -69.596 where: short stacking energy: -34.465 Base-Backbone interact. energy: -1.053 local terms energy: -37.567467 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -6.410 flat angles C4'-P-C4' energy: -9.065 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -8.045 Dist. restrs. and SS energy: -21.600 (S_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: 464 Temperature: 1.000000 Total energy: -123.374699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.374699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.774699 (E_RNA) where: Base-Base interactions energy: -68.693 where: short stacking energy: -31.239 Base-Backbone interact. energy: -0.273 local terms energy: -32.808714 where: bonds (distance) C4'-P energy: -7.446 bonds (distance) P-C4' energy: -5.874 flat angles C4'-P-C4' energy: -7.611 flat angles P-C4'-P energy: -5.959 tors. eta vs tors. theta energy: -5.918 Dist. restrs. and SS energy: -21.600 (S_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: 464 Temperature: 1.050000 Total energy: -119.458711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.458711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.771289 (E_RNA) where: Base-Base interactions energy: -68.288 where: short stacking energy: -34.155 Base-Backbone interact. energy: -0.002 local terms energy: -31.481440 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -6.606 flat angles C4'-P-C4' energy: -8.440 flat angles P-C4'-P energy: -4.086 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: -19.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -122.613491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.613491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.845012 (E_RNA) where: Base-Base interactions energy: -70.774 where: short stacking energy: -30.575 Base-Backbone interact. energy: -0.000 local terms energy: -32.070211 where: bonds (distance) C4'-P energy: -6.893 bonds (distance) P-C4' energy: -4.057 flat angles C4'-P-C4' energy: -8.516 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -7.637 Dist. restrs. and SS energy: -19.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -121.184218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.184218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.584218 (E_RNA) where: Base-Base interactions energy: -68.231 where: short stacking energy: -32.410 Base-Backbone interact. energy: -0.000 local terms energy: -31.353131 where: bonds (distance) C4'-P energy: -5.171 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -6.058 flat angles P-C4'-P energy: -4.531 tors. eta vs tors. theta energy: -6.252 Dist. restrs. and SS energy: -21.600 (S_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: 464 Temperature: 1.200000 Total energy: -119.521036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.521036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.921036 (E_RNA) where: Base-Base interactions energy: -66.284 where: short stacking energy: -24.668 Base-Backbone interact. energy: 0.043 local terms energy: -31.679853 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -4.688 flat angles C4'-P-C4' energy: -7.440 flat angles P-C4'-P energy: -4.563 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -125.155083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.155083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.555083 (E_RNA) where: Base-Base interactions energy: -72.099 where: short stacking energy: -33.173 Base-Backbone interact. energy: -0.230 local terms energy: -31.225524 where: bonds (distance) C4'-P energy: -5.485 bonds (distance) P-C4' energy: -6.576 flat angles C4'-P-C4' energy: -8.250 flat angles P-C4'-P energy: -3.423 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -112.338363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.338363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.738363 (E_RNA) where: Base-Base interactions energy: -65.572 where: short stacking energy: -28.937 Base-Backbone interact. energy: 1.267 local terms energy: -26.432850 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -4.790 flat angles C4'-P-C4' energy: -7.437 flat angles P-C4'-P energy: -4.980 tors. eta vs tors. theta energy: -1.808 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -112.384732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.384732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.784732 (E_RNA) where: Base-Base interactions energy: -59.234 where: short stacking energy: -21.068 Base-Backbone interact. energy: 0.562 local terms energy: -32.112975 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -5.713 flat angles P-C4'-P energy: -4.086 tors. eta vs tors. theta energy: -5.714 Dist. restrs. and SS energy: -21.600 (S_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: 465 Temperature: 0.900000 Total energy: -124.441524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.441524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.841524 (E_RNA) where: Base-Base interactions energy: -70.864 where: short stacking energy: -34.664 Base-Backbone interact. energy: -0.003 local terms energy: -31.974801 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -4.408 flat angles C4'-P-C4' energy: -5.950 flat angles P-C4'-P energy: -4.290 tors. eta vs tors. theta energy: -8.717 Dist. restrs. and SS energy: -21.600 (S_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: 465 Temperature: 0.950000 Total energy: -125.672685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.672685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.072685 (E_RNA) where: Base-Base interactions energy: -70.411 where: short stacking energy: -27.722 Base-Backbone interact. energy: -0.784 local terms energy: -32.877335 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.235 flat angles P-C4'-P energy: -5.260 tors. eta vs tors. theta energy: -5.720 Dist. restrs. and SS energy: -21.600 (S_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: 465 Temperature: 1.000000 Total energy: -127.989561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.989561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.389561 (E_RNA) where: Base-Base interactions energy: -74.050 where: short stacking energy: -34.644 Base-Backbone interact. energy: -0.149 local terms energy: -32.191032 where: bonds (distance) C4'-P energy: -6.881 bonds (distance) P-C4' energy: -5.560 flat angles C4'-P-C4' energy: -7.291 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -6.711 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -122.659177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.659177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.861088 (E_RNA) where: Base-Base interactions energy: -68.671 where: short stacking energy: -30.770 Base-Backbone interact. energy: -0.842 local terms energy: -33.348142 where: bonds (distance) C4'-P energy: -5.352 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.918 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: -19.798 (S_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: 465 Temperature: 1.100000 Total energy: -118.827157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.827157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.377164 (E_RNA) where: Base-Base interactions energy: -67.051 where: short stacking energy: -33.267 Base-Backbone interact. energy: -0.000 local terms energy: -32.326536 where: bonds (distance) C4'-P energy: -5.187 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -6.861 flat angles P-C4'-P energy: -3.148 tors. eta vs tors. theta energy: -9.580 Dist. restrs. and SS energy: -19.450 (S_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: 465 Temperature: 1.150000 Total energy: -123.230806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.230806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.630806 (E_RNA) where: Base-Base interactions energy: -67.502 where: short stacking energy: -30.876 Base-Backbone interact. energy: -0.888 local terms energy: -33.240803 where: bonds (distance) C4'-P energy: -7.082 bonds (distance) P-C4' energy: -7.290 flat angles C4'-P-C4' energy: -8.264 flat angles P-C4'-P energy: -4.883 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -118.143079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.143079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.543079 (E_RNA) where: Base-Base interactions energy: -67.656 where: short stacking energy: -29.542 Base-Backbone interact. energy: 0.127 local terms energy: -29.013589 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -6.922 flat angles C4'-P-C4' energy: -3.242 flat angles P-C4'-P energy: -4.293 tors. eta vs tors. theta energy: -6.463 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -126.335982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.335982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.735982 (E_RNA) where: Base-Base interactions energy: -70.177 where: short stacking energy: -33.369 Base-Backbone interact. energy: -0.037 local terms energy: -34.522561 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -6.318 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -6.715 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -115.235436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.235436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.435504 (E_RNA) where: Base-Base interactions energy: -65.104 where: short stacking energy: -17.419 Base-Backbone interact. energy: -0.318 local terms energy: -30.013444 where: bonds (distance) C4'-P energy: -6.809 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -7.733 flat angles P-C4'-P energy: -4.367 tors. eta vs tors. theta energy: -2.597 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -113.262205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.262205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.662205 (E_RNA) where: Base-Base interactions energy: -63.400 where: short stacking energy: -25.835 Base-Backbone interact. energy: -0.038 local terms energy: -28.224083 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -5.103 flat angles C4'-P-C4' energy: -7.627 flat angles P-C4'-P energy: -1.689 tors. eta vs tors. theta energy: -5.782 Dist. restrs. and SS energy: -21.600 (S_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: 466 Temperature: 0.900000 Total energy: -127.129023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.129023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.529023 (E_RNA) where: Base-Base interactions energy: -70.359 where: short stacking energy: -31.279 Base-Backbone interact. energy: -0.001 local terms energy: -35.168944 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -8.796 flat angles C4'-P-C4' energy: -8.448 flat angles P-C4'-P energy: -3.403 tors. eta vs tors. theta energy: -6.455 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -124.552002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.552002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.952002 (E_RNA) where: Base-Base interactions energy: -69.472 where: short stacking energy: -29.738 Base-Backbone interact. energy: -0.685 local terms energy: -32.795182 where: bonds (distance) C4'-P energy: -6.818 bonds (distance) P-C4' energy: -5.837 flat angles C4'-P-C4' energy: -7.497 flat angles P-C4'-P energy: -5.785 tors. eta vs tors. theta energy: -6.858 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -126.497140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.497140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.897140 (E_RNA) where: Base-Base interactions energy: -68.359 where: short stacking energy: -30.237 Base-Backbone interact. energy: -0.550 local terms energy: -35.987858 where: bonds (distance) C4'-P energy: -5.083 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -8.941 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -119.291876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.291876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.691876 (E_RNA) where: Base-Base interactions energy: -66.771 where: short stacking energy: -28.369 Base-Backbone interact. energy: -0.853 local terms energy: -30.067784 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -7.318 flat angles C4'-P-C4' energy: -4.601 flat angles P-C4'-P energy: -4.818 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -123.900935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.900935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.300935 (E_RNA) where: Base-Base interactions energy: -67.960 where: short stacking energy: -29.338 Base-Backbone interact. energy: -0.317 local terms energy: -34.024670 where: bonds (distance) C4'-P energy: -4.666 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -7.843 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -7.918 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -123.401973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.401973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.801973 (E_RNA) where: Base-Base interactions energy: -65.094 where: short stacking energy: -29.375 Base-Backbone interact. energy: -0.000 local terms energy: -36.707046 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -9.071 flat angles P-C4'-P energy: -4.930 tors. eta vs tors. theta energy: -5.475 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -120.092799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.092799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.304779 (E_RNA) where: Base-Base interactions energy: -66.125 where: short stacking energy: -28.106 Base-Backbone interact. energy: -0.013 local terms energy: -34.166917 where: bonds (distance) C4'-P energy: -7.328 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.844 flat angles P-C4'-P energy: -4.102 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: -19.788 (S_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: 466 Temperature: 1.250000 Total energy: -115.984016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.984016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.384016 (E_RNA) where: Base-Base interactions energy: -65.050 where: short stacking energy: -26.508 Base-Backbone interact. energy: 0.199 local terms energy: -29.532663 where: bonds (distance) C4'-P energy: -6.032 bonds (distance) P-C4' energy: -7.499 flat angles C4'-P-C4' energy: -5.411 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: -5.131 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -114.486970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.486970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.886970 (E_RNA) where: Base-Base interactions energy: -65.481 where: short stacking energy: -28.127 Base-Backbone interact. energy: -0.004 local terms energy: -27.402020 where: bonds (distance) C4'-P energy: -6.194 bonds (distance) P-C4' energy: -6.787 flat angles C4'-P-C4' energy: -6.790 flat angles P-C4'-P energy: -1.471 tors. eta vs tors. theta energy: -6.161 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -111.084154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.084154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.290321 (E_RNA) where: Base-Base interactions energy: -61.719 where: short stacking energy: -23.533 Base-Backbone interact. energy: -0.140 local terms energy: -29.431593 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -7.245 flat angles P-C4'-P energy: -1.420 tors. eta vs tors. theta energy: -4.346 Dist. restrs. and SS energy: -19.794 (S_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: 467 Temperature: 0.900000 Total energy: -128.680935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.680935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.886647 (E_RNA) where: Base-Base interactions energy: -70.922 where: short stacking energy: -30.948 Base-Backbone interact. energy: -0.236 local terms energy: -37.728731 where: bonds (distance) C4'-P energy: -6.147 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -8.008 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -8.869 Dist. restrs. and SS energy: -19.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -127.902068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.902068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.302068 (E_RNA) where: Base-Base interactions energy: -71.699 where: short stacking energy: -28.524 Base-Backbone interact. energy: -0.393 local terms energy: -34.210632 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -5.281 flat angles C4'-P-C4' energy: -5.794 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -9.018 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -126.085339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.085339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.485339 (E_RNA) where: Base-Base interactions energy: -68.117 where: short stacking energy: -23.123 Base-Backbone interact. energy: -0.003 local terms energy: -36.365096 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.297 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -123.880200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.880200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.280200 (E_RNA) where: Base-Base interactions energy: -72.748 where: short stacking energy: -30.555 Base-Backbone interact. energy: -0.001 local terms energy: -29.531464 where: bonds (distance) C4'-P energy: -3.352 bonds (distance) P-C4' energy: -8.372 flat angles C4'-P-C4' energy: -7.823 flat angles P-C4'-P energy: -5.073 tors. eta vs tors. theta energy: -4.912 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -121.339757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.339757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.739757 (E_RNA) where: Base-Base interactions energy: -67.044 where: short stacking energy: -24.879 Base-Backbone interact. energy: -0.286 local terms energy: -32.409916 where: bonds (distance) C4'-P energy: -6.090 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -5.892 flat angles P-C4'-P energy: -4.167 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -114.890356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.890356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.290356 (E_RNA) where: Base-Base interactions energy: -60.589 where: short stacking energy: -25.654 Base-Backbone interact. energy: -0.723 local terms energy: -31.978368 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -6.889 flat angles C4'-P-C4' energy: -9.478 flat angles P-C4'-P energy: -1.492 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -111.649274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.649274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.049274 (E_RNA) where: Base-Base interactions energy: -65.252 where: short stacking energy: -26.804 Base-Backbone interact. energy: -0.011 local terms energy: -24.785730 where: bonds (distance) C4'-P energy: -4.355 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -7.031 flat angles P-C4'-P energy: -2.224 tors. eta vs tors. theta energy: -3.238 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -120.487177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.487177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.887177 (E_RNA) where: Base-Base interactions energy: -67.400 where: short stacking energy: -29.798 Base-Backbone interact. energy: 0.141 local terms energy: -31.628474 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -6.607 flat angles P-C4'-P energy: -3.905 tors. eta vs tors. theta energy: -6.962 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -113.700115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.700115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.100115 (E_RNA) where: Base-Base interactions energy: -63.725 where: short stacking energy: -28.409 Base-Backbone interact. energy: -0.610 local terms energy: -27.765637 where: bonds (distance) C4'-P energy: -4.752 bonds (distance) P-C4' energy: -0.644 flat angles C4'-P-C4' energy: -9.010 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -117.118621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.118621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.518621 (E_RNA) where: Base-Base interactions energy: -64.416 where: short stacking energy: -28.386 Base-Backbone interact. energy: -0.221 local terms energy: -30.881359 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -6.159 flat angles C4'-P-C4' energy: -6.035 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -130.236321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.236321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.636321 (E_RNA) where: Base-Base interactions energy: -70.528 where: short stacking energy: -33.743 Base-Backbone interact. energy: -0.638 local terms energy: -37.470109 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -8.759 flat angles P-C4'-P energy: -4.860 tors. eta vs tors. theta energy: -8.394 Dist. restrs. and SS energy: -21.600 (S_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: 468 Temperature: 0.950000 Total energy: -123.378772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.378772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.602288 (E_RNA) where: Base-Base interactions energy: -66.919 where: short stacking energy: -31.562 Base-Backbone interact. energy: -0.003 local terms energy: -36.680823 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.327 flat angles P-C4'-P energy: -4.620 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: -19.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -122.126019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.126019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.549215 (E_RNA) where: Base-Base interactions energy: -67.865 where: short stacking energy: -31.328 Base-Backbone interact. energy: -0.165 local terms energy: -34.518378 where: bonds (distance) C4'-P energy: -5.274 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.282 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -6.126 Dist. restrs. and SS energy: -19.577 (S_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: 468 Temperature: 1.050000 Total energy: -122.073880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.073880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.473880 (E_RNA) where: Base-Base interactions energy: -70.249 where: short stacking energy: -29.703 Base-Backbone interact. energy: -0.002 local terms energy: -30.223074 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -6.773 flat angles C4'-P-C4' energy: -7.405 flat angles P-C4'-P energy: -0.694 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -121.528048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.528048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.928048 (E_RNA) where: Base-Base interactions energy: -69.058 where: short stacking energy: -25.976 Base-Backbone interact. energy: -0.685 local terms energy: -30.185081 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -6.392 flat angles C4'-P-C4' energy: -5.968 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -4.111 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -123.617828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.617828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.017828 (E_RNA) where: Base-Base interactions energy: -68.532 where: short stacking energy: -29.574 Base-Backbone interact. energy: -0.865 local terms energy: -32.620734 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -6.864 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -4.651 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -116.488442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.488442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.725908 (E_RNA) where: Base-Base interactions energy: -67.500 where: short stacking energy: -28.995 Base-Backbone interact. energy: -0.003 local terms energy: -29.223218 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -6.156 flat angles C4'-P-C4' energy: -7.872 flat angles P-C4'-P energy: -2.059 tors. eta vs tors. theta energy: -5.263 Dist. restrs. and SS energy: -19.763 (S_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: 468 Temperature: 1.250000 Total energy: -117.141743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.141743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.541743 (E_RNA) where: Base-Base interactions energy: -64.825 where: short stacking energy: -32.664 Base-Backbone interact. energy: -0.000 local terms energy: -30.716786 where: bonds (distance) C4'-P energy: -5.882 bonds (distance) P-C4' energy: -5.492 flat angles C4'-P-C4' energy: -8.863 flat angles P-C4'-P energy: -3.207 tors. eta vs tors. theta energy: -7.273 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -113.209762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.209762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.609762 (E_RNA) where: Base-Base interactions energy: -60.311 where: short stacking energy: -23.809 Base-Backbone interact. energy: -0.070 local terms energy: -31.229710 where: bonds (distance) C4'-P energy: -5.757 bonds (distance) P-C4' energy: -8.112 flat angles C4'-P-C4' energy: -7.456 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -112.080027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.080027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.657546 (E_RNA) where: Base-Base interactions energy: -68.717 where: short stacking energy: -32.174 Base-Backbone interact. energy: -0.036 local terms energy: -23.904345 where: bonds (distance) C4'-P energy: -4.350 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -8.230 flat angles P-C4'-P energy: -1.242 tors. eta vs tors. theta energy: -2.368 Dist. restrs. and SS energy: -19.422 (S_DIST_RNA) chem. 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: -130.987685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.987685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.387685 (E_RNA) where: Base-Base interactions energy: -75.784 where: short stacking energy: -31.034 Base-Backbone interact. energy: 0.170 local terms energy: -33.773983 where: bonds (distance) C4'-P energy: -6.759 bonds (distance) P-C4' energy: -7.110 flat angles C4'-P-C4' energy: -8.657 flat angles P-C4'-P energy: -5.408 tors. eta vs tors. theta energy: -5.839 Dist. restrs. and SS energy: -21.600 (S_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: 469 Temperature: 0.950000 Total energy: -126.432412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.432412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.832412 (E_RNA) where: Base-Base interactions energy: -73.567 where: short stacking energy: -31.730 Base-Backbone interact. energy: -0.001 local terms energy: -31.264644 where: bonds (distance) C4'-P energy: -7.451 bonds (distance) P-C4' energy: -4.770 flat angles C4'-P-C4' energy: -7.042 flat angles P-C4'-P energy: -4.950 tors. eta vs tors. theta energy: -7.051 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -121.030439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.030439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.817771 (E_RNA) where: Base-Base interactions energy: -66.572 where: short stacking energy: -33.578 Base-Backbone interact. energy: -0.001 local terms energy: -37.245079 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -6.480 flat angles C4'-P-C4' energy: -8.053 flat angles P-C4'-P energy: -5.016 tors. eta vs tors. theta energy: -9.069 Dist. restrs. and SS energy: -17.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -127.303304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.303304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.703304 (E_RNA) where: Base-Base interactions energy: -69.130 where: short stacking energy: -30.007 Base-Backbone interact. energy: -0.000 local terms energy: -36.573307 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.148 flat angles P-C4'-P energy: -2.857 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: -21.600 (S_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: 469 Temperature: 1.100000 Total energy: -117.043794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.043794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.443794 (E_RNA) where: Base-Base interactions energy: -60.317 where: short stacking energy: -22.896 Base-Backbone interact. energy: -0.001 local terms energy: -35.126344 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -5.017 flat angles C4'-P-C4' energy: -8.850 flat angles P-C4'-P energy: -5.518 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -112.670891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.670891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.998996 (E_RNA) where: Base-Base interactions energy: -62.771 where: short stacking energy: -22.532 Base-Backbone interact. energy: -0.029 local terms energy: -30.198359 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -6.769 flat angles C4'-P-C4' energy: -5.442 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: -19.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -118.228439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.228439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.433270 (E_RNA) where: Base-Base interactions energy: -70.326 where: short stacking energy: -26.383 Base-Backbone interact. energy: -0.018 local terms energy: -28.088661 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -4.846 flat angles P-C4'-P energy: -2.186 tors. eta vs tors. theta energy: -5.656 Dist. restrs. and SS energy: -19.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -113.730502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.730502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.163874 (E_RNA) where: Base-Base interactions energy: -64.243 where: short stacking energy: -24.407 Base-Backbone interact. energy: -0.179 local terms energy: -32.741925 where: bonds (distance) C4'-P energy: -7.104 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -7.954 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: -16.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -116.874425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.874425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.274425 (E_RNA) where: Base-Base interactions energy: -66.721 where: short stacking energy: -30.374 Base-Backbone interact. energy: -0.139 local terms energy: -28.415010 where: bonds (distance) C4'-P energy: -4.408 bonds (distance) P-C4' energy: -7.942 flat angles C4'-P-C4' energy: -8.565 flat angles P-C4'-P energy: -0.192 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -113.237289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.237289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.637289 (E_RNA) where: Base-Base interactions energy: -63.090 where: short stacking energy: -30.396 Base-Backbone interact. energy: -0.000 local terms energy: -28.547458 where: bonds (distance) C4'-P energy: -6.246 bonds (distance) P-C4' energy: -5.672 flat angles C4'-P-C4' energy: -5.708 flat angles P-C4'-P energy: -3.475 tors. eta vs tors. theta energy: -7.446 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -128.074795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.074795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.474795 (E_RNA) where: Base-Base interactions energy: -73.185 where: short stacking energy: -30.341 Base-Backbone interact. energy: -0.128 local terms energy: -33.161149 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -6.075 flat angles C4'-P-C4' energy: -7.322 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: -21.600 (S_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: 470 Temperature: 0.950000 Total energy: -128.615181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.615181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.844116 (E_RNA) where: Base-Base interactions energy: -73.051 where: short stacking energy: -31.367 Base-Backbone interact. energy: -0.000 local terms energy: -35.792466 where: bonds (distance) C4'-P energy: -8.309 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -5.802 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: -8.250 Dist. restrs. and SS energy: -19.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -125.009753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.009753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.409753 (E_RNA) where: Base-Base interactions energy: -69.348 where: short stacking energy: -32.501 Base-Backbone interact. energy: -0.000 local terms energy: -34.061323 where: bonds (distance) C4'-P energy: -5.775 bonds (distance) P-C4' energy: -9.571 flat angles C4'-P-C4' energy: -5.723 flat angles P-C4'-P energy: -3.407 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -126.751533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.751533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.956019 (E_RNA) where: Base-Base interactions energy: -69.244 where: short stacking energy: -28.497 Base-Backbone interact. energy: -0.000 local terms energy: -37.712155 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -8.845 flat angles P-C4'-P energy: -4.581 tors. eta vs tors. theta energy: -7.892 Dist. restrs. and SS energy: -19.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -118.210037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.210037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.610037 (E_RNA) where: Base-Base interactions energy: -65.248 where: short stacking energy: -28.056 Base-Backbone interact. energy: -0.267 local terms energy: -31.094453 where: bonds (distance) C4'-P energy: -5.531 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -6.811 flat angles P-C4'-P energy: -4.575 tors. eta vs tors. theta energy: -6.206 Dist. restrs. and SS energy: -21.600 (S_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: 470 Temperature: 1.150000 Total energy: -114.862514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.862514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.894046 (E_RNA) where: Base-Base interactions energy: -71.556 where: short stacking energy: -31.115 Base-Backbone interact. energy: -0.452 local terms energy: -24.885877 where: bonds (distance) C4'-P energy: -6.007 bonds (distance) P-C4' energy: -4.311 flat angles C4'-P-C4' energy: -4.187 flat angles P-C4'-P energy: -2.870 tors. eta vs tors. theta energy: -7.511 Dist. restrs. and SS energy: -17.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -120.835589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.835589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.235589 (E_RNA) where: Base-Base interactions energy: -68.131 where: short stacking energy: -26.860 Base-Backbone interact. energy: -0.861 local terms energy: -30.242676 where: bonds (distance) C4'-P energy: -6.603 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -5.075 flat angles P-C4'-P energy: -5.761 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -112.749206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.749206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.878421 (E_RNA) where: Base-Base interactions energy: -62.071 where: short stacking energy: -31.823 Base-Backbone interact. energy: -0.001 local terms energy: -32.806423 where: bonds (distance) C4'-P energy: -6.842 bonds (distance) P-C4' energy: -5.508 flat angles C4'-P-C4' energy: -5.245 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -8.855 Dist. restrs. and SS energy: -17.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -119.652631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.652631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.052631 (E_RNA) where: Base-Base interactions energy: -63.501 where: short stacking energy: -26.645 Base-Backbone interact. energy: -0.000 local terms energy: -34.551372 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -6.392 flat angles C4'-P-C4' energy: -7.675 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -113.194469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.194469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.445817 (E_RNA) where: Base-Base interactions energy: -61.554 where: short stacking energy: -26.752 Base-Backbone interact. energy: -0.001 local terms energy: -31.890808 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -5.328 flat angles C4'-P-C4' energy: -6.940 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: -19.749 (S_DIST_RNA) chem. 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: -128.450434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.450434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.850434 (E_RNA) where: Base-Base interactions energy: -72.104 where: short stacking energy: -33.753 Base-Backbone interact. energy: -0.002 local terms energy: -34.744307 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -7.327 flat angles C4'-P-C4' energy: -7.484 flat angles P-C4'-P energy: -2.856 tors. eta vs tors. theta energy: -8.939 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -125.337973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.337973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.737973 (E_RNA) where: Base-Base interactions energy: -69.907 where: short stacking energy: -32.658 Base-Backbone interact. energy: -0.400 local terms energy: -33.431552 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -5.544 flat angles C4'-P-C4' energy: -7.886 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -5.762 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -126.733814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.733814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.133814 (E_RNA) where: Base-Base interactions energy: -71.988 where: short stacking energy: -31.858 Base-Backbone interact. energy: -0.001 local terms energy: -33.144233 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -6.439 flat angles C4'-P-C4' energy: -8.785 flat angles P-C4'-P energy: -4.831 tors. eta vs tors. theta energy: -5.997 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -116.944860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.944860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.393132 (E_RNA) where: Base-Base interactions energy: -64.496 where: short stacking energy: -32.932 Base-Backbone interact. energy: -0.001 local terms energy: -34.895800 where: bonds (distance) C4'-P energy: -7.307 bonds (distance) P-C4' energy: -7.907 flat angles C4'-P-C4' energy: -7.457 flat angles P-C4'-P energy: -4.828 tors. eta vs tors. theta energy: -7.398 Dist. restrs. and SS energy: -17.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -122.839956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.839956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.055694 (E_RNA) where: Base-Base interactions energy: -65.342 where: short stacking energy: -28.590 Base-Backbone interact. energy: -0.001 local terms energy: -37.712349 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -8.440 flat angles P-C4'-P energy: -4.217 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: -19.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -119.139307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.139307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.539307 (E_RNA) where: Base-Base interactions energy: -61.544 where: short stacking energy: -26.331 Base-Backbone interact. energy: -0.001 local terms energy: -35.994486 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.466 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: -5.965 Dist. restrs. and SS energy: -21.600 (S_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: 471 Temperature: 1.200000 Total energy: -120.917071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.917071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.317071 (E_RNA) where: Base-Base interactions energy: -67.809 where: short stacking energy: -24.796 Base-Backbone interact. energy: -0.000 local terms energy: -31.508135 where: bonds (distance) C4'-P energy: -6.131 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -4.888 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -109.408240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.408240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.892044 (E_RNA) where: Base-Base interactions energy: -61.362 where: short stacking energy: -24.552 Base-Backbone interact. energy: -0.145 local terms energy: -32.385698 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.739 flat angles C4'-P-C4' energy: -4.878 flat angles P-C4'-P energy: -2.512 tors. eta vs tors. theta energy: -8.816 Dist. restrs. and SS energy: -15.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -112.849084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.849084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.249084 (E_RNA) where: Base-Base interactions energy: -63.365 where: short stacking energy: -26.651 Base-Backbone interact. energy: -0.002 local terms energy: -27.882097 where: bonds (distance) C4'-P energy: -6.516 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -6.788 flat angles P-C4'-P energy: -0.648 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -108.354121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.354121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.754121 (E_RNA) where: Base-Base interactions energy: -62.450 where: short stacking energy: -24.572 Base-Backbone interact. energy: -0.478 local terms energy: -23.825872 where: bonds (distance) C4'-P energy: -3.025 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -6.032 flat angles P-C4'-P energy: -2.414 tors. eta vs tors. theta energy: -3.529 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -122.666040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.666040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.066040 (E_RNA) where: Base-Base interactions energy: -64.719 where: short stacking energy: -28.914 Base-Backbone interact. energy: -0.000 local terms energy: -36.346715 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -6.499 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -8.278 Dist. restrs. and SS energy: -21.600 (S_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: 472 Temperature: 0.950000 Total energy: -128.177185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.177185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.577185 (E_RNA) where: Base-Base interactions energy: -69.644 where: short stacking energy: -31.516 Base-Backbone interact. energy: -0.000 local terms energy: -36.933277 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.625 flat angles P-C4'-P energy: -4.187 tors. eta vs tors. theta energy: -8.244 Dist. restrs. and SS energy: -21.600 (S_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: 472 Temperature: 1.000000 Total energy: -121.784637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.784637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.184637 (E_RNA) where: Base-Base interactions energy: -70.276 where: short stacking energy: -26.543 Base-Backbone interact. energy: -0.000 local terms energy: -29.908215 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -5.732 flat angles P-C4'-P energy: -1.316 tors. eta vs tors. theta energy: -5.811 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -122.722714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.722714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.122714 (E_RNA) where: Base-Base interactions energy: -64.925 where: short stacking energy: -26.053 Base-Backbone interact. energy: -0.003 local terms energy: -36.195134 where: bonds (distance) C4'-P energy: -7.551 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -6.771 flat angles P-C4'-P energy: -4.263 tors. eta vs tors. theta energy: -8.945 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -124.210446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.210446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.416916 (E_RNA) where: Base-Base interactions energy: -72.633 where: short stacking energy: -32.711 Base-Backbone interact. energy: -0.554 local terms energy: -31.229217 where: bonds (distance) C4'-P energy: -6.983 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -4.352 flat angles P-C4'-P energy: -4.115 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: -19.794 (S_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: 472 Temperature: 1.150000 Total energy: -120.050287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.050287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.450287 (E_RNA) where: Base-Base interactions energy: -64.738 where: short stacking energy: -28.807 Base-Backbone interact. energy: -0.001 local terms energy: -33.711633 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -8.068 flat angles P-C4'-P energy: -4.590 tors. eta vs tors. theta energy: -6.768 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -124.962369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.962369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.362369 (E_RNA) where: Base-Base interactions energy: -66.322 where: short stacking energy: -26.769 Base-Backbone interact. energy: -0.096 local terms energy: -36.944635 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.113 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -116.317194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.317194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.717194 (E_RNA) where: Base-Base interactions energy: -66.638 where: short stacking energy: -29.931 Base-Backbone interact. energy: -0.001 local terms energy: -28.078132 where: bonds (distance) C4'-P energy: -4.570 bonds (distance) P-C4' energy: -7.103 flat angles C4'-P-C4' energy: -6.501 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: -4.084 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -112.653719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.653719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.866581 (E_RNA) where: Base-Base interactions energy: -61.906 where: short stacking energy: -19.440 Base-Backbone interact. energy: -0.003 local terms energy: -30.957721 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -5.966 flat angles C4'-P-C4' energy: -7.789 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -3.101 Dist. restrs. and SS energy: -19.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -110.025843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.025843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.757999 (E_RNA) where: Base-Base interactions energy: -63.811 where: short stacking energy: -28.438 Base-Backbone interact. energy: -0.066 local terms energy: -28.881450 where: bonds (distance) C4'-P energy: -4.350 bonds (distance) P-C4' energy: -8.047 flat angles C4'-P-C4' energy: -6.964 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: -17.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -128.496522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.496522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.896522 (E_RNA) where: Base-Base interactions energy: -71.437 where: short stacking energy: -30.766 Base-Backbone interact. energy: -0.000 local terms energy: -35.459314 where: bonds (distance) C4'-P energy: -7.452 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -5.623 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -8.212 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -125.827352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.827352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.227352 (E_RNA) where: Base-Base interactions energy: -72.587 where: short stacking energy: -33.975 Base-Backbone interact. energy: -0.000 local terms energy: -31.640519 where: bonds (distance) C4'-P energy: -6.677 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -8.865 flat angles P-C4'-P energy: -2.107 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: -21.600 (S_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: 473 Temperature: 1.000000 Total energy: -123.045178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.045178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.445178 (E_RNA) where: Base-Base interactions energy: -67.327 where: short stacking energy: -33.448 Base-Backbone interact. energy: -0.000 local terms energy: -34.117655 where: bonds (distance) C4'-P energy: -9.260 bonds (distance) P-C4' energy: -6.854 flat angles C4'-P-C4' energy: -7.409 flat angles P-C4'-P energy: -3.138 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -123.374530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.374530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.774530 (E_RNA) where: Base-Base interactions energy: -66.416 where: short stacking energy: -28.945 Base-Backbone interact. energy: -0.907 local terms energy: -34.451288 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -6.896 flat angles C4'-P-C4' energy: -9.113 flat angles P-C4'-P energy: -4.775 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -120.303268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.303268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.537536 (E_RNA) where: Base-Base interactions energy: -69.243 where: short stacking energy: -28.192 Base-Backbone interact. energy: -0.001 local terms energy: -31.293435 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -7.203 flat angles C4'-P-C4' energy: -5.234 flat angles P-C4'-P energy: -4.333 tors. eta vs tors. theta energy: -6.384 Dist. restrs. and SS energy: -19.766 (S_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: 473 Temperature: 1.150000 Total energy: -119.239317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.239317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.639317 (E_RNA) where: Base-Base interactions energy: -71.439 where: short stacking energy: -27.350 Base-Backbone interact. energy: -1.399 local terms energy: -24.801438 where: bonds (distance) C4'-P energy: -4.156 bonds (distance) P-C4' energy: -8.260 flat angles C4'-P-C4' energy: -6.350 flat angles P-C4'-P energy: -2.131 tors. eta vs tors. theta energy: -3.905 Dist. restrs. and SS energy: -21.600 (S_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: 473 Temperature: 1.200000 Total energy: -121.393492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.393492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.793492 (E_RNA) where: Base-Base interactions energy: -67.711 where: short stacking energy: -34.039 Base-Backbone interact. energy: -0.000 local terms energy: -32.082855 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -6.520 flat angles C4'-P-C4' energy: -5.787 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -8.395 Dist. restrs. and SS energy: -21.600 (S_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: 473 Temperature: 1.250000 Total energy: -120.539807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.539807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.750118 (E_RNA) where: Base-Base interactions energy: -70.058 where: short stacking energy: -25.656 Base-Backbone interact. energy: -0.002 local terms energy: -30.690149 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -5.751 flat angles C4'-P-C4' energy: -8.360 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: -3.737 Dist. restrs. and SS energy: -19.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -110.539317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.539317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.939317 (E_RNA) where: Base-Base interactions energy: -58.386 where: short stacking energy: -23.623 Base-Backbone interact. energy: -0.000 local terms energy: -30.553000 where: bonds (distance) C4'-P energy: -3.928 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -7.647 flat angles P-C4'-P energy: -3.461 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -113.283510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.283510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.683510 (E_RNA) where: Base-Base interactions energy: -63.860 where: short stacking energy: -25.226 Base-Backbone interact. energy: -0.003 local terms energy: -27.821086 where: bonds (distance) C4'-P energy: -6.599 bonds (distance) P-C4' energy: -4.265 flat angles C4'-P-C4' energy: -6.121 flat angles P-C4'-P energy: -2.724 tors. eta vs tors. theta energy: -8.111 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -123.506072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.506072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.906072 (E_RNA) where: Base-Base interactions energy: -69.446 where: short stacking energy: -31.704 Base-Backbone interact. energy: -0.873 local terms energy: -31.586893 where: bonds (distance) C4'-P energy: -7.468 bonds (distance) P-C4' energy: -6.348 flat angles C4'-P-C4' energy: -6.076 flat angles P-C4'-P energy: -3.793 tors. eta vs tors. theta energy: -7.901 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -123.295636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.295636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.695636 (E_RNA) where: Base-Base interactions energy: -66.153 where: short stacking energy: -32.137 Base-Backbone interact. energy: -0.000 local terms energy: -35.542431 where: bonds (distance) C4'-P energy: -5.282 bonds (distance) P-C4' energy: -7.865 flat angles C4'-P-C4' energy: -8.160 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -8.612 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -125.532371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.532371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.932371 (E_RNA) where: Base-Base interactions energy: -68.851 where: short stacking energy: -28.332 Base-Backbone interact. energy: -0.354 local terms energy: -34.727779 where: bonds (distance) C4'-P energy: -6.004 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -8.115 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: -7.078 Dist. restrs. and SS energy: -21.600 (S_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: 474 Temperature: 1.050000 Total energy: -125.935868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.935868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.335868 (E_RNA) where: Base-Base interactions energy: -66.875 where: short stacking energy: -32.451 Base-Backbone interact. energy: -0.001 local terms energy: -37.459512 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -8.920 flat angles P-C4'-P energy: -3.591 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: -21.600 (S_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: 474 Temperature: 1.100000 Total energy: -120.905474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.905474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.152688 (E_RNA) where: Base-Base interactions energy: -71.101 where: short stacking energy: -20.358 Base-Backbone interact. energy: -0.568 local terms energy: -29.483669 where: bonds (distance) C4'-P energy: -5.928 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -8.325 flat angles P-C4'-P energy: -4.667 tors. eta vs tors. theta energy: -2.544 Dist. restrs. and SS energy: -19.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -120.851147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.851147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.251147 (E_RNA) where: Base-Base interactions energy: -65.029 where: short stacking energy: -25.339 Base-Backbone interact. energy: -0.811 local terms energy: -33.411785 where: bonds (distance) C4'-P energy: -5.050 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -5.615 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -7.013 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -122.328200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.328200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.537151 (E_RNA) where: Base-Base interactions energy: -67.294 where: short stacking energy: -29.602 Base-Backbone interact. energy: -0.248 local terms energy: -34.994251 where: bonds (distance) C4'-P energy: -5.307 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -8.197 flat angles P-C4'-P energy: -4.923 tors. eta vs tors. theta energy: -7.241 Dist. restrs. and SS energy: -19.791 (S_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: 474 Temperature: 1.250000 Total energy: -118.297606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.297606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.697606 (E_RNA) where: Base-Base interactions energy: -63.684 where: short stacking energy: -25.685 Base-Backbone interact. energy: -0.166 local terms energy: -32.848116 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -4.499 flat angles C4'-P-C4' energy: -6.388 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -7.353 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -107.346763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.346763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.269959 (E_RNA) where: Base-Base interactions energy: -58.002 where: short stacking energy: -27.530 Base-Backbone interact. energy: -0.000 local terms energy: -33.267667 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -6.246 flat angles P-C4'-P energy: -4.242 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: -16.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -106.894227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.894227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.294227 (E_RNA) where: Base-Base interactions energy: -56.633 where: short stacking energy: -25.316 Base-Backbone interact. energy: -0.001 local terms energy: -28.660336 where: bonds (distance) C4'-P energy: -6.086 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.050 flat angles P-C4'-P energy: -3.813 tors. eta vs tors. theta energy: -3.821 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -127.588597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.588597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.988597 (E_RNA) where: Base-Base interactions energy: -74.923 where: short stacking energy: -30.748 Base-Backbone interact. energy: -0.000 local terms energy: -31.064923 where: bonds (distance) C4'-P energy: -5.948 bonds (distance) P-C4' energy: -7.174 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -4.661 tors. eta vs tors. theta energy: -5.205 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -123.624343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.624343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.024343 (E_RNA) where: Base-Base interactions energy: -67.028 where: short stacking energy: -23.952 Base-Backbone interact. energy: -0.872 local terms energy: -34.123812 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -5.618 flat angles P-C4'-P energy: -3.619 tors. eta vs tors. theta energy: -7.466 Dist. restrs. and SS energy: -21.600 (S_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: 475 Temperature: 1.000000 Total energy: -125.439765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.439765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.839765 (E_RNA) where: Base-Base interactions energy: -68.604 where: short stacking energy: -30.114 Base-Backbone interact. energy: -0.000 local terms energy: -35.235723 where: bonds (distance) C4'-P energy: -7.488 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -8.674 flat angles P-C4'-P energy: -3.957 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: -21.600 (S_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: 475 Temperature: 1.050000 Total energy: -121.016105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.016105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.416105 (E_RNA) where: Base-Base interactions energy: -68.139 where: short stacking energy: -33.929 Base-Backbone interact. energy: -0.001 local terms energy: -31.276444 where: bonds (distance) C4'-P energy: -5.472 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -8.277 flat angles P-C4'-P energy: -2.377 tors. eta vs tors. theta energy: -6.729 Dist. restrs. and SS energy: -21.600 (S_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: 475 Temperature: 1.100000 Total energy: -123.602068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.602068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.002068 (E_RNA) where: Base-Base interactions energy: -67.393 where: short stacking energy: -31.486 Base-Backbone interact. energy: -0.001 local terms energy: -34.607255 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -5.956 flat angles C4'-P-C4' energy: -8.229 flat angles P-C4'-P energy: -4.297 tors. eta vs tors. theta energy: -7.630 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -126.153562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.153562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.553562 (E_RNA) where: Base-Base interactions energy: -71.345 where: short stacking energy: -27.670 Base-Backbone interact. energy: -1.058 local terms energy: -32.150951 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -6.444 flat angles P-C4'-P energy: -3.849 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -118.122434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.122434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.930178 (E_RNA) where: Base-Base interactions energy: -69.905 where: short stacking energy: -27.114 Base-Backbone interact. energy: -0.002 local terms energy: -31.023879 where: bonds (distance) C4'-P energy: -3.539 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -7.399 flat angles P-C4'-P energy: -5.051 tors. eta vs tors. theta energy: -6.437 Dist. restrs. and SS energy: -17.192 (S_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: 475 Temperature: 1.250000 Total energy: -113.294348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.294348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.694348 (E_RNA) where: Base-Base interactions energy: -61.567 where: short stacking energy: -18.886 Base-Backbone interact. energy: -0.080 local terms energy: -30.047020 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -6.181 flat angles C4'-P-C4' energy: -7.840 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -110.175561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.175561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.229147 (E_RNA) where: Base-Base interactions energy: -63.028 where: short stacking energy: -29.703 Base-Backbone interact. energy: -0.201 local terms energy: -30.000233 where: bonds (distance) C4'-P energy: -6.947 bonds (distance) P-C4' energy: -7.986 flat angles C4'-P-C4' energy: -6.954 flat angles P-C4'-P energy: -2.561 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: -16.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -106.076362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.076362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.371381 (E_RNA) where: Base-Base interactions energy: -60.361 where: short stacking energy: -19.027 Base-Backbone interact. energy: -0.098 local terms energy: -25.912194 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -5.477 flat angles C4'-P-C4' energy: -6.240 flat angles P-C4'-P energy: -2.663 tors. eta vs tors. theta energy: -3.847 Dist. restrs. and SS energy: -19.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -132.693625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.693625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.936078 (E_RNA) where: Base-Base interactions energy: -76.245 where: short stacking energy: -29.800 Base-Backbone interact. energy: -1.053 local terms energy: -35.638556 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -6.913 flat angles C4'-P-C4' energy: -7.554 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: -19.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -127.249977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.249977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.649977 (E_RNA) where: Base-Base interactions energy: -69.832 where: short stacking energy: -29.176 Base-Backbone interact. energy: -0.000 local terms energy: -35.817643 where: bonds (distance) C4'-P energy: -6.863 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -7.307 flat angles P-C4'-P energy: -5.597 tors. eta vs tors. theta energy: -8.080 Dist. restrs. and SS energy: -21.600 (S_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: 476 Temperature: 1.000000 Total energy: -130.724609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.724609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.124609 (E_RNA) where: Base-Base interactions energy: -76.898 where: short stacking energy: -31.919 Base-Backbone interact. energy: -0.361 local terms energy: -31.866032 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -8.364 flat angles C4'-P-C4' energy: -5.902 flat angles P-C4'-P energy: -4.002 tors. eta vs tors. theta energy: -6.515 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -126.014791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.014791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.220923 (E_RNA) where: Base-Base interactions energy: -70.648 where: short stacking energy: -25.651 Base-Backbone interact. energy: -0.920 local terms energy: -34.653575 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -6.287 flat angles C4'-P-C4' energy: -8.436 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: -19.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -121.330298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.330298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.730298 (E_RNA) where: Base-Base interactions energy: -65.984 where: short stacking energy: -25.922 Base-Backbone interact. energy: -0.002 local terms energy: -33.743888 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -7.936 flat angles P-C4'-P energy: -4.892 tors. eta vs tors. theta energy: -3.893 Dist. restrs. and SS energy: -21.600 (S_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: 476 Temperature: 1.150000 Total energy: -120.247297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.247297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.457584 (E_RNA) where: Base-Base interactions energy: -68.957 where: short stacking energy: -32.631 Base-Backbone interact. energy: 0.917 local terms energy: -32.416823 where: bonds (distance) C4'-P energy: -6.160 bonds (distance) P-C4' energy: -6.752 flat angles C4'-P-C4' energy: -7.882 flat angles P-C4'-P energy: -3.899 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: -19.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -118.669046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.669046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.069046 (E_RNA) where: Base-Base interactions energy: -63.554 where: short stacking energy: -28.655 Base-Backbone interact. energy: -0.000 local terms energy: -33.514777 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -4.536 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: -21.600 (S_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: 476 Temperature: 1.250000 Total energy: -113.679763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.679763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.079763 (E_RNA) where: Base-Base interactions energy: -59.155 where: short stacking energy: -24.871 Base-Backbone interact. energy: -0.004 local terms energy: -32.920525 where: bonds (distance) C4'-P energy: -5.271 bonds (distance) P-C4' energy: -6.883 flat angles C4'-P-C4' energy: -7.016 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -118.559826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.559826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.959826 (E_RNA) where: Base-Base interactions energy: -63.959 where: short stacking energy: -24.363 Base-Backbone interact. energy: -0.614 local terms energy: -32.387105 where: bonds (distance) C4'-P energy: -7.017 bonds (distance) P-C4' energy: -8.414 flat angles C4'-P-C4' energy: -8.192 flat angles P-C4'-P energy: -4.132 tors. eta vs tors. theta energy: -4.632 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -112.513858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.513858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.913858 (E_RNA) where: Base-Base interactions energy: -62.449 where: short stacking energy: -23.571 Base-Backbone interact. energy: -0.002 local terms energy: -28.462643 where: bonds (distance) C4'-P energy: -2.823 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.822 flat angles P-C4'-P energy: -4.246 tors. eta vs tors. theta energy: -5.192 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -129.737393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.737393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.137393 (E_RNA) where: Base-Base interactions energy: -69.026 where: short stacking energy: -35.175 Base-Backbone interact. energy: -1.054 local terms energy: -38.057196 where: bonds (distance) C4'-P energy: -6.591 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.679 flat angles P-C4'-P energy: -5.135 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: -21.600 (S_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: 477 Temperature: 0.950000 Total energy: -131.634480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.634480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.034480 (E_RNA) where: Base-Base interactions energy: -78.535 where: short stacking energy: -25.252 Base-Backbone interact. energy: -0.144 local terms energy: -31.355082 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.246 flat angles C4'-P-C4' energy: -5.696 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -3.589 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -123.535647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.535647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.797323 (E_RNA) where: Base-Base interactions energy: -64.807 where: short stacking energy: -34.273 Base-Backbone interact. energy: -0.000 local terms energy: -38.990589 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -9.137 flat angles P-C4'-P energy: -4.159 tors. eta vs tors. theta energy: -8.249 Dist. restrs. and SS energy: -19.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -124.288560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.288560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.688560 (E_RNA) where: Base-Base interactions energy: -68.396 where: short stacking energy: -23.118 Base-Backbone interact. energy: -0.447 local terms energy: -33.845767 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -8.326 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -116.728402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.728402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.949370 (E_RNA) where: Base-Base interactions energy: -70.709 where: short stacking energy: -26.395 Base-Backbone interact. energy: -0.006 local terms energy: -26.234661 where: bonds (distance) C4'-P energy: -6.086 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -5.909 flat angles P-C4'-P energy: 0.763 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: -19.779 (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: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -119.147612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.147612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.547612 (E_RNA) where: Base-Base interactions energy: -67.533 where: short stacking energy: -26.498 Base-Backbone interact. energy: -0.001 local terms energy: -30.013580 where: bonds (distance) C4'-P energy: -5.457 bonds (distance) P-C4' energy: -6.625 flat angles C4'-P-C4' energy: -8.067 flat angles P-C4'-P energy: -4.129 tors. eta vs tors. theta energy: -5.737 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -118.050882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.050882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.450882 (E_RNA) where: Base-Base interactions energy: -63.076 where: short stacking energy: -26.135 Base-Backbone interact. energy: -0.001 local terms energy: -33.372986 where: bonds (distance) C4'-P energy: -4.400 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -6.564 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -7.360 Dist. restrs. and SS energy: -21.600 (S_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: 477 Temperature: 1.250000 Total energy: -118.680828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.680828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.080828 (E_RNA) where: Base-Base interactions energy: -62.845 where: short stacking energy: -27.845 Base-Backbone interact. energy: -0.000 local terms energy: -34.235799 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -7.067 flat angles P-C4'-P energy: -4.301 tors. eta vs tors. theta energy: -6.797 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -121.275048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.275048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.675048 (E_RNA) where: Base-Base interactions energy: -68.612 where: short stacking energy: -29.774 Base-Backbone interact. energy: -1.151 local terms energy: -29.911748 where: bonds (distance) C4'-P energy: -5.473 bonds (distance) P-C4' energy: -6.087 flat angles C4'-P-C4' energy: -6.821 flat angles P-C4'-P energy: -4.512 tors. eta vs tors. theta energy: -7.019 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -110.424199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.424199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.824199 (E_RNA) where: Base-Base interactions energy: -63.511 where: short stacking energy: -27.581 Base-Backbone interact. energy: -0.176 local terms energy: -25.136547 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -2.744 flat angles C4'-P-C4' energy: -6.256 flat angles P-C4'-P energy: -1.812 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -132.413735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.413735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.813735 (E_RNA) where: Base-Base interactions energy: -74.317 where: short stacking energy: -33.649 Base-Backbone interact. energy: -0.238 local terms energy: -36.259078 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.404 flat angles P-C4'-P energy: -5.349 tors. eta vs tors. theta energy: -6.311 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -126.617156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.617156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.017156 (E_RNA) where: Base-Base interactions energy: -68.013 where: short stacking energy: -28.916 Base-Backbone interact. energy: -1.138 local terms energy: -35.866036 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -8.352 flat angles C4'-P-C4' energy: -8.731 flat angles P-C4'-P energy: -4.138 tors. eta vs tors. theta energy: -7.228 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -123.051575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.051575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.451575 (E_RNA) where: Base-Base interactions energy: -71.810 where: short stacking energy: -28.444 Base-Backbone interact. energy: -0.856 local terms energy: -28.785728 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -3.090 flat angles P-C4'-P energy: -3.733 tors. eta vs tors. theta energy: -6.635 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -120.862273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.862273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.262273 (E_RNA) where: Base-Base interactions energy: -64.079 where: short stacking energy: -26.250 Base-Backbone interact. energy: -0.000 local terms energy: -35.182658 where: bonds (distance) C4'-P energy: -4.384 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -7.813 flat angles P-C4'-P energy: -5.913 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: -21.600 (S_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: 478 Temperature: 1.100000 Total energy: -115.683949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.683949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.235549 (E_RNA) where: Base-Base interactions energy: -70.011 where: short stacking energy: -30.593 Base-Backbone interact. energy: -0.079 local terms energy: -28.145216 where: bonds (distance) C4'-P energy: -6.821 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -6.461 flat angles P-C4'-P energy: -4.191 tors. eta vs tors. theta energy: -3.338 Dist. restrs. and SS energy: -17.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -120.785290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.785290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.185290 (E_RNA) where: Base-Base interactions energy: -69.455 where: short stacking energy: -30.363 Base-Backbone interact. energy: -0.003 local terms energy: -29.727758 where: bonds (distance) C4'-P energy: -4.628 bonds (distance) P-C4' energy: -5.986 flat angles C4'-P-C4' energy: -5.134 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -7.415 Dist. restrs. and SS energy: -21.600 (S_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: 478 Temperature: 1.200000 Total energy: -123.377403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.377403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.777403 (E_RNA) where: Base-Base interactions energy: -67.271 where: short stacking energy: -24.461 Base-Backbone interact. energy: -0.577 local terms energy: -33.929364 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -8.643 flat angles C4'-P-C4' energy: -6.191 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -4.644 Dist. restrs. and SS energy: -21.600 (S_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: 478 Temperature: 1.250000 Total energy: -116.965835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.965835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.593711 (E_RNA) where: Base-Base interactions energy: -64.883 where: short stacking energy: -29.467 Base-Backbone interact. energy: -0.001 local terms energy: -32.710058 where: bonds (distance) C4'-P energy: -7.231 bonds (distance) P-C4' energy: -8.281 flat angles C4'-P-C4' energy: -7.841 flat angles P-C4'-P energy: -1.969 tors. eta vs tors. theta energy: -7.388 Dist. restrs. and SS energy: -19.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -112.285085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.285085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.685085 (E_RNA) where: Base-Base interactions energy: -64.772 where: short stacking energy: -29.685 Base-Backbone interact. energy: -0.000 local terms energy: -25.912660 where: bonds (distance) C4'-P energy: -7.038 bonds (distance) P-C4' energy: -5.296 flat angles C4'-P-C4' energy: -7.233 flat angles P-C4'-P energy: -2.674 tors. eta vs tors. theta energy: -3.672 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -111.500484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.500484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.718313 (E_RNA) where: Base-Base interactions energy: -57.433 where: short stacking energy: -20.109 Base-Backbone interact. energy: -0.017 local terms energy: -34.268856 where: bonds (distance) C4'-P energy: -3.966 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.591 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -8.212 Dist. restrs. and SS energy: -19.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -126.351351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.351351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.751351 (E_RNA) where: Base-Base interactions energy: -70.910 where: short stacking energy: -22.277 Base-Backbone interact. energy: -0.703 local terms energy: -33.138654 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -8.326 flat angles P-C4'-P energy: -4.809 tors. eta vs tors. theta energy: -3.762 Dist. restrs. and SS energy: -21.600 (S_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: 479 Temperature: 0.950000 Total energy: -125.819689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.819689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.219689 (E_RNA) where: Base-Base interactions energy: -67.549 where: short stacking energy: -31.587 Base-Backbone interact. energy: -0.000 local terms energy: -36.670348 where: bonds (distance) C4'-P energy: -7.716 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.766 flat angles P-C4'-P energy: -5.168 tors. eta vs tors. theta energy: -6.933 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -126.366950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.366950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.766950 (E_RNA) where: Base-Base interactions energy: -70.319 where: short stacking energy: -25.166 Base-Backbone interact. energy: -0.712 local terms energy: -33.736616 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -9.227 flat angles P-C4'-P energy: -4.274 tors. eta vs tors. theta energy: -3.325 Dist. restrs. and SS energy: -21.600 (S_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: 479 Temperature: 1.050000 Total energy: -123.003878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.003878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.403878 (E_RNA) where: Base-Base interactions energy: -68.111 where: short stacking energy: -24.091 Base-Backbone interact. energy: -0.002 local terms energy: -33.290844 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -4.917 flat angles C4'-P-C4' energy: -8.339 flat angles P-C4'-P energy: -3.940 tors. eta vs tors. theta energy: -7.684 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -119.799397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.799397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.600105 (E_RNA) where: Base-Base interactions energy: -65.779 where: short stacking energy: -33.345 Base-Backbone interact. energy: -0.000 local terms energy: -36.820999 where: bonds (distance) C4'-P energy: -6.594 bonds (distance) P-C4' energy: -7.559 flat angles C4'-P-C4' energy: -8.792 flat angles P-C4'-P energy: -4.860 tors. eta vs tors. theta energy: -9.016 Dist. restrs. and SS energy: -17.199 (S_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: 479 Temperature: 1.150000 Total energy: -120.546036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.546036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.750151 (E_RNA) where: Base-Base interactions energy: -69.448 where: short stacking energy: -24.300 Base-Backbone interact. energy: -0.675 local terms energy: -30.627844 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -7.372 flat angles P-C4'-P energy: -5.206 tors. eta vs tors. theta energy: -2.056 Dist. restrs. and SS energy: -19.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -111.777184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.777184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.177184 (E_RNA) where: Base-Base interactions energy: -62.635 where: short stacking energy: -26.484 Base-Backbone interact. energy: -0.002 local terms energy: -27.540388 where: bonds (distance) C4'-P energy: -4.231 bonds (distance) P-C4' energy: -6.889 flat angles C4'-P-C4' energy: -6.944 flat angles P-C4'-P energy: -5.018 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -116.044594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.044594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.444594 (E_RNA) where: Base-Base interactions energy: -65.137 where: short stacking energy: -29.148 Base-Backbone interact. energy: -0.000 local terms energy: -29.307210 where: bonds (distance) C4'-P energy: -6.068 bonds (distance) P-C4' energy: -8.153 flat angles C4'-P-C4' energy: -5.354 flat angles P-C4'-P energy: -4.448 tors. eta vs tors. theta energy: -5.284 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -113.929762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.929762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.139037 (E_RNA) where: Base-Base interactions energy: -62.313 where: short stacking energy: -30.063 Base-Backbone interact. energy: -0.976 local terms energy: -30.849806 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -7.806 flat angles C4'-P-C4' energy: -4.952 flat angles P-C4'-P energy: -4.178 tors. eta vs tors. theta energy: -6.851 Dist. restrs. and SS energy: -19.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -114.485882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.485882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.885882 (E_RNA) where: Base-Base interactions energy: -60.723 where: short stacking energy: -19.804 Base-Backbone interact. energy: 0.091 local terms energy: -32.253964 where: bonds (distance) C4'-P energy: -6.905 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -5.044 flat angles P-C4'-P energy: -4.757 tors. eta vs tors. theta energy: -8.448 Dist. restrs. and SS energy: -21.600 (S_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: 480 Temperature: 0.900000 Total energy: -131.074562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.074562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.474562 (E_RNA) where: Base-Base interactions energy: -70.914 where: short stacking energy: -34.519 Base-Backbone interact. energy: -0.807 local terms energy: -37.753573 where: bonds (distance) C4'-P energy: -7.216 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -8.801 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -8.130 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -126.655207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.655207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.055207 (E_RNA) where: Base-Base interactions energy: -70.522 where: short stacking energy: -33.057 Base-Backbone interact. energy: -1.181 local terms energy: -33.351854 where: bonds (distance) C4'-P energy: -6.632 bonds (distance) P-C4' energy: -6.519 flat angles C4'-P-C4' energy: -6.526 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -121.453910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.453910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.722044 (E_RNA) where: Base-Base interactions energy: -76.895 where: short stacking energy: -25.903 Base-Backbone interact. energy: -0.083 local terms energy: -24.744094 where: bonds (distance) C4'-P energy: -2.268 bonds (distance) P-C4' energy: -8.121 flat angles C4'-P-C4' energy: -5.846 flat angles P-C4'-P energy: -2.429 tors. eta vs tors. theta energy: -6.079 Dist. restrs. and SS energy: -19.732 (S_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: 480 Temperature: 1.050000 Total energy: -119.194149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.194149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.594149 (E_RNA) where: Base-Base interactions energy: -63.945 where: short stacking energy: -19.070 Base-Backbone interact. energy: -0.011 local terms energy: -33.638073 where: bonds (distance) C4'-P energy: -7.695 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -6.492 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -122.476753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.476753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.876753 (E_RNA) where: Base-Base interactions energy: -66.382 where: short stacking energy: -21.118 Base-Backbone interact. energy: -1.228 local terms energy: -33.267189 where: bonds (distance) C4'-P energy: -7.675 bonds (distance) P-C4' energy: -7.085 flat angles C4'-P-C4' energy: -5.283 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -6.087 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -118.876572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.876572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.276572 (E_RNA) where: Base-Base interactions energy: -66.447 where: short stacking energy: -25.561 Base-Backbone interact. energy: -0.049 local terms energy: -30.779963 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -3.300 flat angles P-C4'-P energy: -4.124 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -117.495847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.495847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.895847 (E_RNA) where: Base-Base interactions energy: -69.348 where: short stacking energy: -31.353 Base-Backbone interact. energy: 0.273 local terms energy: -26.820717 where: bonds (distance) C4'-P energy: -5.634 bonds (distance) P-C4' energy: -6.896 flat angles C4'-P-C4' energy: -2.270 flat angles P-C4'-P energy: -5.004 tors. eta vs tors. theta energy: -7.017 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -116.192020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.192020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.592020 (E_RNA) where: Base-Base interactions energy: -64.154 where: short stacking energy: -27.342 Base-Backbone interact. energy: -0.004 local terms energy: -30.434689 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -7.404 flat angles C4'-P-C4' energy: -5.107 flat angles P-C4'-P energy: -3.240 tors. eta vs tors. theta energy: -7.195 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -117.731373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.731373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.131373 (E_RNA) where: Base-Base interactions energy: -59.948 where: short stacking energy: -23.775 Base-Backbone interact. energy: -0.451 local terms energy: -35.732579 where: bonds (distance) C4'-P energy: -6.209 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.750 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -6.501 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -113.887430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.887430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.088060 (E_RNA) where: Base-Base interactions energy: -64.911 where: short stacking energy: -24.864 Base-Backbone interact. energy: -0.574 local terms energy: -28.602955 where: bonds (distance) C4'-P energy: -5.385 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -6.082 flat angles P-C4'-P energy: -3.847 tors. eta vs tors. theta energy: -5.991 Dist. restrs. and SS energy: -19.799 (S_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: 481 Temperature: 0.900000 Total energy: -121.429637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.429637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.802567 (E_RNA) where: Base-Base interactions energy: -71.328 where: short stacking energy: -27.117 Base-Backbone interact. energy: -0.656 local terms energy: -31.818094 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -6.774 flat angles P-C4'-P energy: -0.566 tors. eta vs tors. theta energy: -7.461 Dist. restrs. and SS energy: -17.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -122.712690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.712690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.766095 (E_RNA) where: Base-Base interactions energy: -68.858 where: short stacking energy: -32.703 Base-Backbone interact. energy: -0.003 local terms energy: -35.905148 where: bonds (distance) C4'-P energy: -7.530 bonds (distance) P-C4' energy: -7.864 flat angles C4'-P-C4' energy: -7.955 flat angles P-C4'-P energy: -4.687 tors. eta vs tors. theta energy: -7.868 Dist. restrs. and SS energy: -17.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -117.744434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.744434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.788442 (E_RNA) where: Base-Base interactions energy: -68.048 where: short stacking energy: -29.154 Base-Backbone interact. energy: -0.001 local terms energy: -32.740264 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -5.475 flat angles P-C4'-P energy: -1.013 tors. eta vs tors. theta energy: -9.820 Dist. restrs. and SS energy: -16.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -121.892691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.892691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.131923 (E_RNA) where: Base-Base interactions energy: -68.077 where: short stacking energy: -32.430 Base-Backbone interact. energy: -0.709 local terms energy: -33.345402 where: bonds (distance) C4'-P energy: -5.790 bonds (distance) P-C4' energy: -7.725 flat angles C4'-P-C4' energy: -6.794 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -6.782 Dist. restrs. and SS energy: -19.761 (S_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: 481 Temperature: 1.100000 Total energy: -120.591969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.591969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.991969 (E_RNA) where: Base-Base interactions energy: -65.807 where: short stacking energy: -29.552 Base-Backbone interact. energy: -0.001 local terms energy: -33.184403 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -6.221 flat angles C4'-P-C4' energy: -7.656 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -117.386753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.386753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.786753 (E_RNA) where: Base-Base interactions energy: -66.471 where: short stacking energy: -25.949 Base-Backbone interact. energy: -0.077 local terms energy: -29.239034 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.569 flat angles P-C4'-P energy: 0.363 tors. eta vs tors. theta energy: -5.479 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -113.639820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.639820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.039820 (E_RNA) where: Base-Base interactions energy: -62.410 where: short stacking energy: -23.184 Base-Backbone interact. energy: -0.114 local terms energy: -29.515008 where: bonds (distance) C4'-P energy: -6.876 bonds (distance) P-C4' energy: -5.569 flat angles C4'-P-C4' energy: -7.016 flat angles P-C4'-P energy: -4.059 tors. eta vs tors. theta energy: -5.994 Dist. restrs. and SS energy: -21.600 (S_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: 481 Temperature: 1.250000 Total energy: -111.885655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.885655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.285655 (E_RNA) where: Base-Base interactions energy: -61.399 where: short stacking energy: -24.985 Base-Backbone interact. energy: -0.011 local terms energy: -28.875580 where: bonds (distance) C4'-P energy: -5.643 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -7.448 flat angles P-C4'-P energy: -3.950 tors. eta vs tors. theta energy: -4.058 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -113.956935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.956935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.163592 (E_RNA) where: Base-Base interactions energy: -66.489 where: short stacking energy: -23.157 Base-Backbone interact. energy: -0.015 local terms energy: -27.659822 where: bonds (distance) C4'-P energy: -4.983 bonds (distance) P-C4' energy: -8.890 flat angles C4'-P-C4' energy: -5.854 flat angles P-C4'-P energy: -3.275 tors. eta vs tors. theta energy: -4.658 Dist. restrs. and SS energy: -19.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -111.086791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.086791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.182399 (E_RNA) where: Base-Base interactions energy: -64.394 where: short stacking energy: -32.533 Base-Backbone interact. energy: -0.449 local terms energy: -29.339317 where: bonds (distance) C4'-P energy: -7.497 bonds (distance) P-C4' energy: -5.843 flat angles C4'-P-C4' energy: -7.709 flat angles P-C4'-P energy: -0.704 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: -16.904 (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: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -125.952911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.952911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.377812 (E_RNA) where: Base-Base interactions energy: -69.827 where: short stacking energy: -32.346 Base-Backbone interact. energy: -0.194 local terms energy: -36.356674 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.787 flat angles P-C4'-P energy: -4.819 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: -19.575 (S_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: 482 Temperature: 0.950000 Total energy: -124.469251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.469251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.869251 (E_RNA) where: Base-Base interactions energy: -69.988 where: short stacking energy: -24.812 Base-Backbone interact. energy: -0.920 local terms energy: -31.961434 where: bonds (distance) C4'-P energy: -7.328 bonds (distance) P-C4' energy: -9.038 flat angles C4'-P-C4' energy: -7.779 flat angles P-C4'-P energy: -2.610 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -123.749254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.749254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.149254 (E_RNA) where: Base-Base interactions energy: -63.622 where: short stacking energy: -28.178 Base-Backbone interact. energy: -0.128 local terms energy: -38.399344 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.386 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -123.720738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.720738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.969639 (E_RNA) where: Base-Base interactions energy: -71.704 where: short stacking energy: -32.410 Base-Backbone interact. energy: -0.180 local terms energy: -32.085715 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -7.650 flat angles C4'-P-C4' energy: -7.095 flat angles P-C4'-P energy: -1.341 tors. eta vs tors. theta energy: -8.685 Dist. restrs. and SS energy: -19.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -125.952335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.952335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.352335 (E_RNA) where: Base-Base interactions energy: -67.819 where: short stacking energy: -31.231 Base-Backbone interact. energy: -0.178 local terms energy: -36.354937 where: bonds (distance) C4'-P energy: -5.568 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -7.651 flat angles P-C4'-P energy: -6.144 tors. eta vs tors. theta energy: -8.485 Dist. restrs. and SS energy: -21.600 (S_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: 482 Temperature: 1.150000 Total energy: -118.562763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.562763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.962763 (E_RNA) where: Base-Base interactions energy: -65.340 where: short stacking energy: -30.621 Base-Backbone interact. energy: -0.000 local terms energy: -31.623044 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -7.767 flat angles C4'-P-C4' energy: -6.880 flat angles P-C4'-P energy: -4.102 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -116.257969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.257969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.556189 (E_RNA) where: Base-Base interactions energy: -69.230 where: short stacking energy: -26.141 Base-Backbone interact. energy: -0.004 local terms energy: -31.322286 where: bonds (distance) C4'-P energy: -6.777 bonds (distance) P-C4' energy: -8.414 flat angles C4'-P-C4' energy: -4.661 flat angles P-C4'-P energy: -3.380 tors. eta vs tors. theta energy: -8.090 Dist. restrs. and SS energy: -15.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -118.355939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.355939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.755939 (E_RNA) where: Base-Base interactions energy: -61.684 where: short stacking energy: -25.525 Base-Backbone interact. energy: -0.001 local terms energy: -35.071615 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -5.520 flat angles P-C4'-P energy: -3.815 tors. eta vs tors. theta energy: -8.448 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -116.414349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.414349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.814349 (E_RNA) where: Base-Base interactions energy: -61.698 where: short stacking energy: -30.376 Base-Backbone interact. energy: -0.002 local terms energy: -33.114777 where: bonds (distance) C4'-P energy: -6.662 bonds (distance) P-C4' energy: -6.615 flat angles C4'-P-C4' energy: -5.809 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -7.570 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -113.817347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.817347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.059708 (E_RNA) where: Base-Base interactions energy: -65.669 where: short stacking energy: -33.787 Base-Backbone interact. energy: -0.001 local terms energy: -30.390113 where: bonds (distance) C4'-P energy: -6.148 bonds (distance) P-C4' energy: -5.934 flat angles C4'-P-C4' energy: -6.428 flat angles P-C4'-P energy: -4.163 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: -17.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -128.311591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.311591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.711591 (E_RNA) where: Base-Base interactions energy: -68.176 where: short stacking energy: -28.941 Base-Backbone interact. energy: -0.400 local terms energy: -38.136047 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -7.206 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -7.970 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -125.451585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.451585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.652127 (E_RNA) where: Base-Base interactions energy: -71.942 where: short stacking energy: -32.816 Base-Backbone interact. energy: -0.001 local terms energy: -33.708898 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -8.151 flat angles P-C4'-P energy: -2.815 tors. eta vs tors. theta energy: -7.496 Dist. restrs. and SS energy: -19.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -126.874672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.874672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.274672 (E_RNA) where: Base-Base interactions energy: -74.043 where: short stacking energy: -28.416 Base-Backbone interact. energy: -0.168 local terms energy: -31.062971 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -2.661 flat angles P-C4'-P energy: -4.632 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -122.951497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.951497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.980265 (E_RNA) where: Base-Base interactions energy: -70.234 where: short stacking energy: -32.210 Base-Backbone interact. energy: -0.850 local terms energy: -33.895891 where: bonds (distance) C4'-P energy: -6.809 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -6.398 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -5.956 Dist. restrs. and SS energy: -17.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -126.258669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.258669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.658669 (E_RNA) where: Base-Base interactions energy: -69.629 where: short stacking energy: -32.402 Base-Backbone interact. energy: -0.001 local terms energy: -35.028700 where: bonds (distance) C4'-P energy: -5.845 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.968 flat angles P-C4'-P energy: -4.741 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -116.763408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.763408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.095988 (E_RNA) where: Base-Base interactions energy: -69.953 where: short stacking energy: -31.354 Base-Backbone interact. energy: 3.425 local terms energy: -30.567994 where: bonds (distance) C4'-P energy: -5.175 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -7.948 flat angles P-C4'-P energy: -3.730 tors. eta vs tors. theta energy: -5.149 Dist. restrs. and SS energy: -19.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -115.550637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.550637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.791661 (E_RNA) where: Base-Base interactions energy: -62.883 where: short stacking energy: -26.675 Base-Backbone interact. energy: -0.000 local terms energy: -32.908752 where: bonds (distance) C4'-P energy: -7.136 bonds (distance) P-C4' energy: -5.867 flat angles C4'-P-C4' energy: -7.131 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: -8.295 Dist. restrs. and SS energy: -19.759 (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: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -115.461074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.461074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.861074 (E_RNA) where: Base-Base interactions energy: -63.283 where: short stacking energy: -28.982 Base-Backbone interact. energy: -0.000 local terms energy: -30.577962 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -5.827 flat angles P-C4'-P energy: -2.522 tors. eta vs tors. theta energy: -5.782 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -116.127187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.127187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.527187 (E_RNA) where: Base-Base interactions energy: -63.502 where: short stacking energy: -25.672 Base-Backbone interact. energy: -0.079 local terms energy: -30.946715 where: bonds (distance) C4'-P energy: -6.152 bonds (distance) P-C4' energy: -7.171 flat angles C4'-P-C4' energy: -6.614 flat angles P-C4'-P energy: -4.122 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -105.665480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.665480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.711164 (E_RNA) where: Base-Base interactions energy: -59.840 where: short stacking energy: -30.646 Base-Backbone interact. energy: -0.000 local terms energy: -27.870582 where: bonds (distance) C4'-P energy: -4.711 bonds (distance) P-C4' energy: -5.624 flat angles C4'-P-C4' energy: -7.732 flat angles P-C4'-P energy: -1.983 tors. eta vs tors. theta energy: -7.820 Dist. restrs. and SS energy: -17.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -128.989699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.989699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.389699 (E_RNA) where: Base-Base interactions energy: -74.157 where: short stacking energy: -29.455 Base-Backbone interact. energy: -0.003 local terms energy: -33.230270 where: bonds (distance) C4'-P energy: -7.431 bonds (distance) P-C4' energy: -7.312 flat angles C4'-P-C4' energy: -4.829 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: -21.600 (S_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: 484 Temperature: 0.950000 Total energy: -127.111263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.111263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.511263 (E_RNA) where: Base-Base interactions energy: -69.747 where: short stacking energy: -29.457 Base-Backbone interact. energy: -0.001 local terms energy: -35.763450 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -8.368 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -6.392 Dist. restrs. and SS energy: -21.600 (S_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: 484 Temperature: 1.000000 Total energy: -126.996357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.996357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.222732 (E_RNA) where: Base-Base interactions energy: -73.218 where: short stacking energy: -31.609 Base-Backbone interact. energy: -0.001 local terms energy: -34.003496 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -7.544 flat angles C4'-P-C4' energy: -6.965 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: -19.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -125.559256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.559256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.959256 (E_RNA) where: Base-Base interactions energy: -68.398 where: short stacking energy: -32.903 Base-Backbone interact. energy: 0.379 local terms energy: -35.939962 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -8.356 flat angles P-C4'-P energy: -3.668 tors. eta vs tors. theta energy: -8.088 Dist. restrs. and SS energy: -21.600 (S_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: 484 Temperature: 1.100000 Total energy: -127.192635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.192635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.592635 (E_RNA) where: Base-Base interactions energy: -68.193 where: short stacking energy: -27.668 Base-Backbone interact. energy: -0.587 local terms energy: -36.812118 where: bonds (distance) C4'-P energy: -6.876 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.744 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -118.087104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.087104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.487104 (E_RNA) where: Base-Base interactions energy: -62.565 where: short stacking energy: -20.552 Base-Backbone interact. energy: -1.351 local terms energy: -32.570915 where: bonds (distance) C4'-P energy: -7.700 bonds (distance) P-C4' energy: -6.192 flat angles C4'-P-C4' energy: -6.905 flat angles P-C4'-P energy: -4.832 tors. eta vs tors. theta energy: -6.941 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -116.180086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.180086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.580086 (E_RNA) where: Base-Base interactions energy: -67.806 where: short stacking energy: -32.240 Base-Backbone interact. energy: -0.000 local terms energy: -26.774037 where: bonds (distance) C4'-P energy: -2.955 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -5.363 flat angles P-C4'-P energy: -2.570 tors. eta vs tors. theta energy: -7.507 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -114.478272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.478272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.878272 (E_RNA) where: Base-Base interactions energy: -64.393 where: short stacking energy: -31.369 Base-Backbone interact. energy: -0.788 local terms energy: -27.697679 where: bonds (distance) C4'-P energy: -2.852 bonds (distance) P-C4' energy: -6.150 flat angles C4'-P-C4' energy: -6.217 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -114.371617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.371617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.771617 (E_RNA) where: Base-Base interactions energy: -61.931 where: short stacking energy: -28.634 Base-Backbone interact. energy: -0.002 local terms energy: -30.838373 where: bonds (distance) C4'-P energy: -6.860 bonds (distance) P-C4' energy: -6.508 flat angles C4'-P-C4' energy: -6.537 flat angles P-C4'-P energy: -2.737 tors. eta vs tors. theta energy: -8.196 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -106.852858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.852858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.252858 (E_RNA) where: Base-Base interactions energy: -64.321 where: short stacking energy: -20.432 Base-Backbone interact. energy: -0.098 local terms energy: -20.834142 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -3.747 flat angles C4'-P-C4' energy: -6.459 flat angles P-C4'-P energy: 1.057 tors. eta vs tors. theta energy: -4.151 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -130.052283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.052283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.452283 (E_RNA) where: Base-Base interactions energy: -73.939 where: short stacking energy: -28.906 Base-Backbone interact. energy: -0.907 local terms energy: -33.606224 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -7.988 flat angles C4'-P-C4' energy: -7.143 flat angles P-C4'-P energy: -4.147 tors. eta vs tors. theta energy: -7.894 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -130.875550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.875550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.275550 (E_RNA) where: Base-Base interactions energy: -70.480 where: short stacking energy: -35.009 Base-Backbone interact. energy: -0.000 local terms energy: -38.795127 where: bonds (distance) C4'-P energy: -6.963 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -8.233 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -8.815 Dist. restrs. and SS energy: -21.600 (S_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: 485 Temperature: 1.000000 Total energy: -122.300902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.300902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.700902 (E_RNA) where: Base-Base interactions energy: -68.895 where: short stacking energy: -30.966 Base-Backbone interact. energy: -0.843 local terms energy: -30.962467 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -6.153 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -2.634 tors. eta vs tors. theta energy: -5.974 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -124.965603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.965603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.365603 (E_RNA) where: Base-Base interactions energy: -72.846 where: short stacking energy: -29.967 Base-Backbone interact. energy: -1.042 local terms energy: -29.478072 where: bonds (distance) C4'-P energy: -3.192 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.789 flat angles P-C4'-P energy: -4.487 tors. eta vs tors. theta energy: -7.607 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -120.789490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.789490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.189490 (E_RNA) where: Base-Base interactions energy: -67.439 where: short stacking energy: -31.363 Base-Backbone interact. energy: -0.001 local terms energy: -31.749943 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -5.483 flat angles C4'-P-C4' energy: -6.575 flat angles P-C4'-P energy: -5.654 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -120.130458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.130458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.530458 (E_RNA) where: Base-Base interactions energy: -66.142 where: short stacking energy: -28.387 Base-Backbone interact. energy: -0.664 local terms energy: -31.723747 where: bonds (distance) C4'-P energy: -5.191 bonds (distance) P-C4' energy: -6.258 flat angles C4'-P-C4' energy: -7.439 flat angles P-C4'-P energy: -5.519 tors. eta vs tors. theta energy: -7.316 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -114.170714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.170714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.439544 (E_RNA) where: Base-Base interactions energy: -62.947 where: short stacking energy: -32.885 Base-Backbone interact. energy: -0.000 local terms energy: -31.492094 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -6.384 flat angles P-C4'-P energy: -3.256 tors. eta vs tors. theta energy: -6.299 Dist. restrs. and SS energy: -19.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -116.399611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.399611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.988067 (E_RNA) where: Base-Base interactions energy: -64.502 where: short stacking energy: -32.018 Base-Backbone interact. energy: -0.482 local terms energy: -34.004128 where: bonds (distance) C4'-P energy: -3.433 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -7.603 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -7.988 Dist. restrs. and SS energy: -17.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -114.165742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.165742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.565742 (E_RNA) where: Base-Base interactions energy: -62.173 where: short stacking energy: -25.801 Base-Backbone interact. energy: -0.123 local terms energy: -30.270420 where: bonds (distance) C4'-P energy: -7.852 bonds (distance) P-C4' energy: -7.234 flat angles C4'-P-C4' energy: -4.627 flat angles P-C4'-P energy: -5.718 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -118.358798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.358798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.758798 (E_RNA) where: Base-Base interactions energy: -69.258 where: short stacking energy: -27.437 Base-Backbone interact. energy: -0.000 local terms energy: -27.500825 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -4.636 flat angles C4'-P-C4' energy: -5.928 flat angles P-C4'-P energy: -3.276 tors. eta vs tors. theta energy: -5.886 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -126.434506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.434506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.834506 (E_RNA) where: Base-Base interactions energy: -69.290 where: short stacking energy: -31.055 Base-Backbone interact. energy: -0.001 local terms energy: -35.544279 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -7.037 flat angles C4'-P-C4' energy: -7.171 flat angles P-C4'-P energy: -5.171 tors. eta vs tors. theta energy: -8.106 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -130.925023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.925023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.325023 (E_RNA) where: Base-Base interactions energy: -72.391 where: short stacking energy: -31.462 Base-Backbone interact. energy: -1.119 local terms energy: -35.814965 where: bonds (distance) C4'-P energy: -6.702 bonds (distance) P-C4' energy: -7.242 flat angles C4'-P-C4' energy: -7.490 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -8.118 Dist. restrs. and SS energy: -21.600 (S_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: 486 Temperature: 1.000000 Total energy: -125.790079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.790079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.190079 (E_RNA) where: Base-Base interactions energy: -73.314 where: short stacking energy: -33.805 Base-Backbone interact. energy: -0.908 local terms energy: -29.968397 where: bonds (distance) C4'-P energy: -3.494 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -5.247 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: -21.600 (S_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: 486 Temperature: 1.050000 Total energy: -126.814623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.814623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.214623 (E_RNA) where: Base-Base interactions energy: -68.165 where: short stacking energy: -31.348 Base-Backbone interact. energy: -0.526 local terms energy: -36.523041 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -8.138 flat angles P-C4'-P energy: -5.738 tors. eta vs tors. theta energy: -7.215 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.100000 Total energy: -122.098791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.098791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.498791 (E_RNA) where: Base-Base interactions energy: -67.460 where: short stacking energy: -30.001 Base-Backbone interact. energy: -0.001 local terms energy: -33.037699 where: bonds (distance) C4'-P energy: -7.431 bonds (distance) P-C4' energy: -6.099 flat angles C4'-P-C4' energy: -7.954 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -116.769330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.769330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.985535 (E_RNA) where: Base-Base interactions energy: -61.753 where: short stacking energy: -28.710 Base-Backbone interact. energy: -0.002 local terms energy: -35.231328 where: bonds (distance) C4'-P energy: -5.573 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -7.238 flat angles P-C4'-P energy: -5.248 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: -19.784 (S_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: 486 Temperature: 1.200000 Total energy: -113.564893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.564893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.821754 (E_RNA) where: Base-Base interactions energy: -67.880 where: short stacking energy: -17.319 Base-Backbone interact. energy: -0.009 local terms energy: -25.932329 where: bonds (distance) C4'-P energy: -5.713 bonds (distance) P-C4' energy: -6.609 flat angles C4'-P-C4' energy: -6.410 flat angles P-C4'-P energy: -4.561 tors. eta vs tors. theta energy: -2.639 Dist. restrs. and SS energy: -19.743 (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: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -119.373613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.373613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.773613 (E_RNA) where: Base-Base interactions energy: -66.619 where: short stacking energy: -25.146 Base-Backbone interact. energy: -0.009 local terms energy: -31.146264 where: bonds (distance) C4'-P energy: -6.653 bonds (distance) P-C4' energy: -4.248 flat angles C4'-P-C4' energy: -8.066 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: -5.322 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -111.218671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.218671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.427573 (E_RNA) where: Base-Base interactions energy: -60.697 where: short stacking energy: -28.199 Base-Backbone interact. energy: 0.504 local terms energy: -31.234699 where: bonds (distance) C4'-P energy: -4.752 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.180 flat angles P-C4'-P energy: -1.769 tors. eta vs tors. theta energy: -7.897 Dist. restrs. and SS energy: -19.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -113.391067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.391067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.791067 (E_RNA) where: Base-Base interactions energy: -58.616 where: short stacking energy: -20.207 Base-Backbone interact. energy: -0.514 local terms energy: -32.661677 where: bonds (distance) C4'-P energy: -5.423 bonds (distance) P-C4' energy: -7.664 flat angles C4'-P-C4' energy: -7.765 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -5.377 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -130.230697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.230697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.630697 (E_RNA) where: Base-Base interactions energy: -69.165 where: short stacking energy: -28.835 Base-Backbone interact. energy: -0.786 local terms energy: -38.678987 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -6.896 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -127.430032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.430032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.830032 (E_RNA) where: Base-Base interactions energy: -68.811 where: short stacking energy: -31.901 Base-Backbone interact. energy: -0.003 local terms energy: -37.016914 where: bonds (distance) C4'-P energy: -7.157 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -6.528 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -9.483 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -124.878966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.878966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.278966 (E_RNA) where: Base-Base interactions energy: -68.903 where: short stacking energy: -33.973 Base-Backbone interact. energy: -0.239 local terms energy: -34.136613 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -5.487 flat angles P-C4'-P energy: -4.543 tors. eta vs tors. theta energy: -8.351 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -125.586597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.586597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.806358 (E_RNA) where: Base-Base interactions energy: -73.971 where: short stacking energy: -31.588 Base-Backbone interact. energy: -0.001 local terms energy: -31.834395 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -7.457 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: -4.935 Dist. restrs. and SS energy: -19.780 (S_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: 487 Temperature: 1.100000 Total energy: -118.804321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.804321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.035447 (E_RNA) where: Base-Base interactions energy: -70.077 where: short stacking energy: -29.654 Base-Backbone interact. energy: 1.105 local terms energy: -30.063208 where: bonds (distance) C4'-P energy: -5.360 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -5.847 flat angles P-C4'-P energy: -4.052 tors. eta vs tors. theta energy: -6.766 Dist. restrs. and SS energy: -19.769 (S_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: 487 Temperature: 1.150000 Total energy: -119.727357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.727357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.935409 (E_RNA) where: Base-Base interactions energy: -68.436 where: short stacking energy: -27.112 Base-Backbone interact. energy: -0.598 local terms energy: -30.901390 where: bonds (distance) C4'-P energy: -5.518 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.995 flat angles P-C4'-P energy: -5.065 tors. eta vs tors. theta energy: -5.919 Dist. restrs. and SS energy: -19.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -117.428334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.428334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.828334 (E_RNA) where: Base-Base interactions energy: -67.334 where: short stacking energy: -24.168 Base-Backbone interact. energy: -0.214 local terms energy: -28.279923 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -4.783 flat angles P-C4'-P energy: -3.104 tors. eta vs tors. theta energy: -4.538 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -111.213358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.213358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.521484 (E_RNA) where: Base-Base interactions energy: -65.201 where: short stacking energy: -20.087 Base-Backbone interact. energy: -0.035 local terms energy: -26.285458 where: bonds (distance) C4'-P energy: -5.613 bonds (distance) P-C4' energy: -7.312 flat angles C4'-P-C4' energy: -6.297 flat angles P-C4'-P energy: -2.557 tors. eta vs tors. theta energy: -4.507 Dist. restrs. and SS energy: -19.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -113.466075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.466075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.866075 (E_RNA) where: Base-Base interactions energy: -63.939 where: short stacking energy: -23.900 Base-Backbone interact. energy: -0.002 local terms energy: -27.925024 where: bonds (distance) C4'-P energy: -6.301 bonds (distance) P-C4' energy: -6.471 flat angles C4'-P-C4' energy: -6.068 flat angles P-C4'-P energy: -1.857 tors. eta vs tors. theta energy: -7.228 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -109.308713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.308713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.708713 (E_RNA) where: Base-Base interactions energy: -58.148 where: short stacking energy: -24.009 Base-Backbone interact. energy: -0.018 local terms energy: -29.542377 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -8.394 flat angles P-C4'-P energy: 2.761 tors. eta vs tors. theta energy: -7.257 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -128.275989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.275989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.675989 (E_RNA) where: Base-Base interactions energy: -69.119 where: short stacking energy: -30.480 Base-Backbone interact. energy: -0.841 local terms energy: -36.715837 where: bonds (distance) C4'-P energy: -7.795 bonds (distance) P-C4' energy: -7.256 flat angles C4'-P-C4' energy: -7.506 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -127.140467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.140467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.540467 (E_RNA) where: Base-Base interactions energy: -75.246 where: short stacking energy: -31.679 Base-Backbone interact. energy: -0.001 local terms energy: -30.293279 where: bonds (distance) C4'-P energy: -7.555 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -6.872 flat angles P-C4'-P energy: -3.521 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -128.266063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.266063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.666063 (E_RNA) where: Base-Base interactions energy: -69.537 where: short stacking energy: -27.615 Base-Backbone interact. energy: -0.000 local terms energy: -37.128991 where: bonds (distance) C4'-P energy: -7.124 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -9.146 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: -6.557 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -124.723390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.723390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.123390 (E_RNA) where: Base-Base interactions energy: -73.372 where: short stacking energy: -37.501 Base-Backbone interact. energy: -0.000 local terms energy: -29.751150 where: bonds (distance) C4'-P energy: -5.498 bonds (distance) P-C4' energy: -6.811 flat angles C4'-P-C4' energy: -5.256 flat angles P-C4'-P energy: -3.636 tors. eta vs tors. theta energy: -8.551 Dist. restrs. and SS energy: -21.600 (S_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: 488 Temperature: 1.100000 Total energy: -125.298089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.298089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.698089 (E_RNA) where: Base-Base interactions energy: -71.028 where: short stacking energy: -32.611 Base-Backbone interact. energy: -0.231 local terms energy: -32.439820 where: bonds (distance) C4'-P energy: -6.395 bonds (distance) P-C4' energy: -6.709 flat angles C4'-P-C4' energy: -7.514 flat angles P-C4'-P energy: -4.874 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: -21.600 (S_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: 488 Temperature: 1.150000 Total energy: -119.266610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.266610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.666610 (E_RNA) where: Base-Base interactions energy: -63.806 where: short stacking energy: -30.509 Base-Backbone interact. energy: -0.001 local terms energy: -33.859993 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -7.864 flat angles P-C4'-P energy: -4.146 tors. eta vs tors. theta energy: -5.861 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -114.221350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.221350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.621350 (E_RNA) where: Base-Base interactions energy: -63.233 where: short stacking energy: -25.235 Base-Backbone interact. energy: -0.015 local terms energy: -29.373805 where: bonds (distance) C4'-P energy: -6.288 bonds (distance) P-C4' energy: -7.999 flat angles C4'-P-C4' energy: -5.269 flat angles P-C4'-P energy: -2.393 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -118.883107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.883107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.283107 (E_RNA) where: Base-Base interactions energy: -67.557 where: short stacking energy: -29.495 Base-Backbone interact. energy: -0.486 local terms energy: -29.241019 where: bonds (distance) C4'-P energy: -5.233 bonds (distance) P-C4' energy: -7.628 flat angles C4'-P-C4' energy: -6.445 flat angles P-C4'-P energy: -2.994 tors. eta vs tors. theta energy: -6.941 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -119.862818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.862818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.070534 (E_RNA) where: Base-Base interactions energy: -69.047 where: short stacking energy: -29.142 Base-Backbone interact. energy: -0.452 local terms energy: -30.571697 where: bonds (distance) C4'-P energy: -7.237 bonds (distance) P-C4' energy: -7.132 flat angles C4'-P-C4' energy: -5.538 flat angles P-C4'-P energy: -2.753 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: -19.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -102.695661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.695661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.095661 (E_RNA) where: Base-Base interactions energy: -49.251 where: short stacking energy: -20.608 Base-Backbone interact. energy: -0.011 local terms energy: -31.833100 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -6.585 flat angles P-C4'-P energy: -4.250 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -127.642995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.642995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.042995 (E_RNA) where: Base-Base interactions energy: -73.762 where: short stacking energy: -30.186 Base-Backbone interact. energy: -0.002 local terms energy: -32.279212 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -7.765 flat angles P-C4'-P energy: -0.787 tors. eta vs tors. theta energy: -8.162 Dist. restrs. and SS energy: -21.600 (S_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: 489 Temperature: 0.950000 Total energy: -125.475855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.475855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.875855 (E_RNA) where: Base-Base interactions energy: -67.556 where: short stacking energy: -29.673 Base-Backbone interact. energy: -0.355 local terms energy: -35.964911 where: bonds (distance) C4'-P energy: -7.671 bonds (distance) P-C4' energy: -7.251 flat angles C4'-P-C4' energy: -7.668 flat angles P-C4'-P energy: -5.356 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: -21.600 (S_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: 489 Temperature: 1.000000 Total energy: -123.300591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.300591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.700591 (E_RNA) where: Base-Base interactions energy: -69.286 where: short stacking energy: -29.162 Base-Backbone interact. energy: -0.685 local terms energy: -31.729896 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -7.489 flat angles P-C4'-P energy: -3.556 tors. eta vs tors. theta energy: -3.792 Dist. restrs. and SS energy: -21.600 (S_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: 489 Temperature: 1.050000 Total energy: -119.741800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.741800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.141800 (E_RNA) where: Base-Base interactions energy: -66.400 where: short stacking energy: -25.674 Base-Backbone interact. energy: -0.005 local terms energy: -31.736941 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -5.899 flat angles P-C4'-P energy: -2.158 tors. eta vs tors. theta energy: -6.062 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -122.577577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.577577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997970 (E_RNA) where: Base-Base interactions energy: -67.902 where: short stacking energy: -36.668 Base-Backbone interact. energy: -0.000 local terms energy: -35.095681 where: bonds (distance) C4'-P energy: -5.866 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -8.615 flat angles P-C4'-P energy: -3.688 tors. eta vs tors. theta energy: -7.610 Dist. restrs. and SS energy: -19.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -116.428042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.428042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.828042 (E_RNA) where: Base-Base interactions energy: -67.311 where: short stacking energy: -29.705 Base-Backbone interact. energy: -0.000 local terms energy: -27.517068 where: bonds (distance) C4'-P energy: -6.818 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -4.982 flat angles P-C4'-P energy: -2.909 tors. eta vs tors. theta energy: -3.674 Dist. restrs. and SS energy: -21.600 (S_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: 1.200000 Total energy: -107.329239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.329239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.630083 (E_RNA) where: Base-Base interactions energy: -58.740 where: short stacking energy: -23.735 Base-Backbone interact. energy: -0.000 local terms energy: -28.890156 where: bonds (distance) C4'-P energy: -6.728 bonds (distance) P-C4' energy: -4.389 flat angles C4'-P-C4' energy: -8.093 flat angles P-C4'-P energy: -4.436 tors. eta vs tors. theta energy: -5.244 Dist. restrs. and SS energy: -19.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -118.224648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.224648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.624648 (E_RNA) where: Base-Base interactions energy: -68.394 where: short stacking energy: -34.583 Base-Backbone interact. energy: -0.001 local terms energy: -28.229813 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -6.911 flat angles C4'-P-C4' energy: -7.016 flat angles P-C4'-P energy: -0.129 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -115.951023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.951023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.351023 (E_RNA) where: Base-Base interactions energy: -62.720 where: short stacking energy: -25.895 Base-Backbone interact. energy: -0.000 local terms energy: -31.631065 where: bonds (distance) C4'-P energy: -6.537 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -3.698 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -111.636280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.636280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.036280 (E_RNA) where: Base-Base interactions energy: -58.876 where: short stacking energy: -24.157 Base-Backbone interact. energy: -0.000 local terms energy: -31.160333 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -8.576 flat angles C4'-P-C4' energy: -7.309 flat angles P-C4'-P energy: -1.312 tors. eta vs tors. theta energy: -6.641 Dist. restrs. and SS energy: -21.600 (S_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: 490 Temperature: 0.900000 Total energy: -127.031789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.031789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.431789 (E_RNA) where: Base-Base interactions energy: -69.656 where: short stacking energy: -28.257 Base-Backbone interact. energy: -0.041 local terms energy: -35.734782 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -6.250 flat angles C4'-P-C4' energy: -8.716 flat angles P-C4'-P energy: -3.777 tors. eta vs tors. theta energy: -9.246 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -128.569222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.569222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.969222 (E_RNA) where: Base-Base interactions energy: -74.762 where: short stacking energy: -29.341 Base-Backbone interact. energy: -1.075 local terms energy: -31.131587 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -6.899 flat angles P-C4'-P energy: -4.415 tors. eta vs tors. theta energy: -4.872 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -129.307952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.307952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.707952 (E_RNA) where: Base-Base interactions energy: -69.829 where: short stacking energy: -26.067 Base-Backbone interact. energy: -0.405 local terms energy: -37.474207 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -6.981 flat angles C4'-P-C4' energy: -8.308 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -6.632 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -126.382746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.382746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.782746 (E_RNA) where: Base-Base interactions energy: -71.381 where: short stacking energy: -30.951 Base-Backbone interact. energy: -0.146 local terms energy: -33.255447 where: bonds (distance) C4'-P energy: -8.751 bonds (distance) P-C4' energy: -8.104 flat angles C4'-P-C4' energy: -4.367 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -5.783 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -119.879449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.879449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.279449 (E_RNA) where: Base-Base interactions energy: -66.194 where: short stacking energy: -25.842 Base-Backbone interact. energy: -0.084 local terms energy: -32.000817 where: bonds (distance) C4'-P energy: -5.580 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -6.420 flat angles P-C4'-P energy: -4.915 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: -21.600 (S_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: 490 Temperature: 1.150000 Total energy: -119.741369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.741369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.141369 (E_RNA) where: Base-Base interactions energy: -67.893 where: short stacking energy: -32.090 Base-Backbone interact. energy: -0.211 local terms energy: -30.038023 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -3.223 flat angles C4'-P-C4' energy: -7.621 flat angles P-C4'-P energy: -3.106 tors. eta vs tors. theta energy: -8.997 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -117.213663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.213663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.613663 (E_RNA) where: Base-Base interactions energy: -62.539 where: short stacking energy: -30.031 Base-Backbone interact. energy: -0.006 local terms energy: -33.068817 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -6.127 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: -5.392 Dist. restrs. and SS energy: -21.600 (S_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: 1.250000 Total energy: -118.794683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.794683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.566033 (E_RNA) where: Base-Base interactions energy: -68.868 where: short stacking energy: -29.473 Base-Backbone interact. energy: -0.001 local terms energy: -30.697466 where: bonds (distance) C4'-P energy: -7.339 bonds (distance) P-C4' energy: -5.688 flat angles C4'-P-C4' energy: -7.167 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -5.287 Dist. restrs. and SS energy: -19.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -116.144141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.144141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.465887 (E_RNA) where: Base-Base interactions energy: -67.297 where: short stacking energy: -28.930 Base-Backbone interact. energy: -0.001 local terms energy: -29.168659 where: bonds (distance) C4'-P energy: -6.586 bonds (distance) P-C4' energy: -6.802 flat angles C4'-P-C4' energy: -4.341 flat angles P-C4'-P energy: -2.773 tors. eta vs tors. theta energy: -8.668 Dist. restrs. and SS energy: -19.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -114.760176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.760176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.160176 (E_RNA) where: Base-Base interactions energy: -65.517 where: short stacking energy: -24.176 Base-Backbone interact. energy: -0.000 local terms energy: -27.642581 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -3.310 flat angles C4'-P-C4' energy: -8.140 flat angles P-C4'-P energy: 0.066 tors. eta vs tors. theta energy: -8.226 Dist. restrs. and SS energy: -21.600 (S_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: 491 Temperature: 0.900000 Total energy: -130.970087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.970087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.370087 (E_RNA) where: Base-Base interactions energy: -76.274 where: short stacking energy: -32.945 Base-Backbone interact. energy: -0.000 local terms energy: -33.096094 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -7.235 flat angles C4'-P-C4' energy: -7.601 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: -5.043 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -125.465132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.465132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.865132 (E_RNA) where: Base-Base interactions energy: -73.951 where: short stacking energy: -27.124 Base-Backbone interact. energy: -0.165 local terms energy: -29.749197 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -6.321 flat angles C4'-P-C4' energy: -7.782 flat angles P-C4'-P energy: -0.056 tors. eta vs tors. theta energy: -8.391 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -125.233650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.233650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.633650 (E_RNA) where: Base-Base interactions energy: -65.542 where: short stacking energy: -29.310 Base-Backbone interact. energy: -0.721 local terms energy: -37.370303 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -8.448 flat angles P-C4'-P energy: -4.800 tors. eta vs tors. theta energy: -7.392 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -120.803212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.803212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.203212 (E_RNA) where: Base-Base interactions energy: -71.542 where: short stacking energy: -35.303 Base-Backbone interact. energy: -0.000 local terms energy: -27.661345 where: bonds (distance) C4'-P energy: -4.073 bonds (distance) P-C4' energy: -7.265 flat angles C4'-P-C4' energy: -6.313 flat angles P-C4'-P energy: -2.695 tors. eta vs tors. theta energy: -7.315 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -119.840638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.840638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.240638 (E_RNA) where: Base-Base interactions energy: -64.094 where: short stacking energy: -30.211 Base-Backbone interact. energy: -1.054 local terms energy: -33.093313 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -5.625 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -6.484 Dist. restrs. and SS energy: -21.600 (S_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: 1.150000 Total energy: -117.287829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.287829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.984058 (E_RNA) where: Base-Base interactions energy: -66.911 where: short stacking energy: -31.822 Base-Backbone interact. energy: 0.372 local terms energy: -33.444938 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -6.602 flat angles P-C4'-P energy: -5.154 tors. eta vs tors. theta energy: -5.970 Dist. restrs. and SS energy: -17.304 (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: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -119.891894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.891894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.291894 (E_RNA) where: Base-Base interactions energy: -67.837 where: short stacking energy: -24.904 Base-Backbone interact. energy: -0.486 local terms energy: -29.969564 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -7.414 flat angles C4'-P-C4' energy: -7.772 flat angles P-C4'-P energy: -3.674 tors. eta vs tors. theta energy: -3.993 Dist. restrs. and SS energy: -21.600 (S_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: 1.250000 Total energy: -114.496953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.496953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.896953 (E_RNA) where: Base-Base interactions energy: -64.554 where: short stacking energy: -28.398 Base-Backbone interact. energy: -0.639 local terms energy: -27.704085 where: bonds (distance) C4'-P energy: -5.573 bonds (distance) P-C4' energy: -5.126 flat angles C4'-P-C4' energy: -6.688 flat angles P-C4'-P energy: -3.130 tors. eta vs tors. theta energy: -7.188 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -105.898214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.898214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.201108 (E_RNA) where: Base-Base interactions energy: -59.215 where: short stacking energy: -18.524 Base-Backbone interact. energy: -0.005 local terms energy: -26.981230 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.605 flat angles C4'-P-C4' energy: -6.588 flat angles P-C4'-P energy: -1.606 tors. eta vs tors. theta energy: -2.436 Dist. restrs. and SS energy: -19.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -111.081573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.081573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.317201 (E_RNA) where: Base-Base interactions energy: -66.027 where: short stacking energy: -28.922 Base-Backbone interact. energy: -0.042 local terms energy: -25.248292 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -2.775 flat angles C4'-P-C4' energy: -8.491 flat angles P-C4'-P energy: -3.545 tors. eta vs tors. theta energy: -3.367 Dist. restrs. and SS energy: -19.764 (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: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -129.403014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.403014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.803014 (E_RNA) where: Base-Base interactions energy: -72.619 where: short stacking energy: -30.500 Base-Backbone interact. energy: -0.000 local terms energy: -35.183539 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -5.710 flat angles P-C4'-P energy: -5.279 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -131.095261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.095261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.495261 (E_RNA) where: Base-Base interactions energy: -77.425 where: short stacking energy: -32.073 Base-Backbone interact. energy: -0.001 local terms energy: -32.069695 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -4.489 flat angles P-C4'-P energy: -4.232 tors. eta vs tors. theta energy: -7.926 Dist. restrs. and SS energy: -21.600 (S_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: 492 Temperature: 1.000000 Total energy: -122.844365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.844365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.244365 (E_RNA) where: Base-Base interactions energy: -69.974 where: short stacking energy: -32.445 Base-Backbone interact. energy: -0.000 local terms energy: -31.270191 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -4.483 flat angles C4'-P-C4' energy: -7.080 flat angles P-C4'-P energy: -4.177 tors. eta vs tors. theta energy: -7.073 Dist. restrs. and SS energy: -21.600 (S_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: 492 Temperature: 1.050000 Total energy: -121.363110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.363110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.763110 (E_RNA) where: Base-Base interactions energy: -74.238 where: short stacking energy: -22.909 Base-Backbone interact. energy: -0.022 local terms energy: -25.503039 where: bonds (distance) C4'-P energy: -4.757 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -5.350 flat angles P-C4'-P energy: -2.589 tors. eta vs tors. theta energy: -3.746 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -115.422891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.422891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.720113 (E_RNA) where: Base-Base interactions energy: -63.270 where: short stacking energy: -32.707 Base-Backbone interact. energy: -0.000 local terms energy: -34.449605 where: bonds (distance) C4'-P energy: -6.334 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -5.584 flat angles P-C4'-P energy: -6.027 tors. eta vs tors. theta energy: -7.869 Dist. restrs. and SS energy: -17.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -120.639181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.639181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.039181 (E_RNA) where: Base-Base interactions energy: -69.554 where: short stacking energy: -28.807 Base-Backbone interact. energy: -0.858 local terms energy: -28.627144 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -5.660 flat angles C4'-P-C4' energy: -7.203 flat angles P-C4'-P energy: -2.115 tors. eta vs tors. theta energy: -7.083 Dist. restrs. and SS energy: -21.600 (S_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: 1.200000 Total energy: -119.259742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.259742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.659742 (E_RNA) where: Base-Base interactions energy: -66.435 where: short stacking energy: -24.004 Base-Backbone interact. energy: 0.349 local terms energy: -31.574047 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.281 flat angles C4'-P-C4' energy: -6.310 flat angles P-C4'-P energy: -3.695 tors. eta vs tors. theta energy: -4.785 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -117.831096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.831096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.231096 (E_RNA) where: Base-Base interactions energy: -65.144 where: short stacking energy: -20.712 Base-Backbone interact. energy: -0.797 local terms energy: -30.290491 where: bonds (distance) C4'-P energy: -4.906 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -5.299 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -124.733672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.733672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.940552 (E_RNA) where: Base-Base interactions energy: -68.880 where: short stacking energy: -27.513 Base-Backbone interact. energy: -1.062 local terms energy: -34.998685 where: bonds (distance) C4'-P energy: -8.407 bonds (distance) P-C4' energy: -6.829 flat angles C4'-P-C4' energy: -6.718 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: -19.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -115.305374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.305374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.705374 (E_RNA) where: Base-Base interactions energy: -59.812 where: short stacking energy: -22.140 Base-Backbone interact. energy: -0.176 local terms energy: -33.716992 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -8.344 flat angles P-C4'-P energy: -5.428 tors. eta vs tors. theta energy: -4.066 Dist. restrs. and SS energy: -21.600 (S_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: 493 Temperature: 0.900000 Total energy: -128.980102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.980102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.380102 (E_RNA) where: Base-Base interactions energy: -74.850 where: short stacking energy: -26.982 Base-Backbone interact. energy: -0.002 local terms energy: -32.528079 where: bonds (distance) C4'-P energy: -6.540 bonds (distance) P-C4' energy: -8.007 flat angles C4'-P-C4' energy: -5.543 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: -6.968 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -129.521547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.521547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.921547 (E_RNA) where: Base-Base interactions energy: -68.655 where: short stacking energy: -31.154 Base-Backbone interact. energy: -0.850 local terms energy: -38.415672 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.180 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: -21.600 (S_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: 493 Temperature: 1.000000 Total energy: -117.731378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.731378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.131378 (E_RNA) where: Base-Base interactions energy: -68.968 where: short stacking energy: -16.854 Base-Backbone interact. energy: -0.072 local terms energy: -27.090777 where: bonds (distance) C4'-P energy: -7.100 bonds (distance) P-C4' energy: -7.411 flat angles C4'-P-C4' energy: -5.107 flat angles P-C4'-P energy: -4.250 tors. eta vs tors. theta energy: -3.223 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -123.643591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.643591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.043591 (E_RNA) where: Base-Base interactions energy: -67.065 where: short stacking energy: -32.551 Base-Backbone interact. energy: -0.000 local terms energy: -34.978605 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -6.275 flat angles C4'-P-C4' energy: -7.668 flat angles P-C4'-P energy: -4.103 tors. eta vs tors. theta energy: -8.757 Dist. restrs. and SS energy: -21.600 (S_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: 493 Temperature: 1.100000 Total energy: -115.176392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.176392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.576392 (E_RNA) where: Base-Base interactions energy: -64.643 where: short stacking energy: -30.635 Base-Backbone interact. energy: -0.402 local terms energy: -28.531468 where: bonds (distance) C4'-P energy: -5.742 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -5.781 flat angles P-C4'-P energy: -4.244 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: -21.600 (S_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: 1.150000 Total energy: -125.232357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.232357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.632357 (E_RNA) where: Base-Base interactions energy: -66.328 where: short stacking energy: -29.632 Base-Backbone interact. energy: -1.222 local terms energy: -36.082061 where: bonds (distance) C4'-P energy: -5.333 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.840 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -119.011836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.011836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.216987 (E_RNA) where: Base-Base interactions energy: -66.027 where: short stacking energy: -32.021 Base-Backbone interact. energy: 0.084 local terms energy: -33.274542 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -6.745 flat angles C4'-P-C4' energy: -6.898 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: -5.943 Dist. restrs. and SS energy: -19.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -116.845206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.845206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.295561 (E_RNA) where: Base-Base interactions energy: -70.709 where: short stacking energy: -30.613 Base-Backbone interact. energy: -0.040 local terms energy: -28.546498 where: bonds (distance) C4'-P energy: -4.988 bonds (distance) P-C4' energy: -5.935 flat angles C4'-P-C4' energy: -7.703 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -3.092 Dist. restrs. and SS energy: -17.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -112.158219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.158219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.558219 (E_RNA) where: Base-Base interactions energy: -60.031 where: short stacking energy: -21.833 Base-Backbone interact. energy: -0.048 local terms energy: -30.479528 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -8.109 flat angles C4'-P-C4' energy: -7.420 flat angles P-C4'-P energy: -1.482 tors. eta vs tors. theta energy: -5.881 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -113.563426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.563426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.787986 (E_RNA) where: Base-Base interactions energy: -63.501 where: short stacking energy: -19.827 Base-Backbone interact. energy: -0.031 local terms energy: -30.255808 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -6.653 flat angles C4'-P-C4' energy: -8.178 flat angles P-C4'-P energy: -4.271 tors. eta vs tors. theta energy: -4.234 Dist. restrs. and SS energy: -19.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -131.914730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.914730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.314730 (E_RNA) where: Base-Base interactions energy: -73.080 where: short stacking energy: -33.909 Base-Backbone interact. energy: -0.000 local terms energy: -37.234409 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -7.600 flat angles C4'-P-C4' energy: -6.493 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: -21.600 (S_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: 494 Temperature: 0.950000 Total energy: -130.789282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.789282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.189282 (E_RNA) where: Base-Base interactions energy: -74.118 where: short stacking energy: -32.971 Base-Backbone interact. energy: -0.685 local terms energy: -34.385787 where: bonds (distance) C4'-P energy: -6.417 bonds (distance) P-C4' energy: -7.840 flat angles C4'-P-C4' energy: -6.971 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -126.241869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.241869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.641869 (E_RNA) where: Base-Base interactions energy: -73.465 where: short stacking energy: -29.718 Base-Backbone interact. energy: -0.177 local terms energy: -30.999463 where: bonds (distance) C4'-P energy: -7.638 bonds (distance) P-C4' energy: -6.361 flat angles C4'-P-C4' energy: -5.562 flat angles P-C4'-P energy: -2.390 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -118.428317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.428317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.632932 (E_RNA) where: Base-Base interactions energy: -65.295 where: short stacking energy: -30.164 Base-Backbone interact. energy: -0.000 local terms energy: -33.337801 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -5.131 flat angles C4'-P-C4' energy: -8.597 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: -19.795 (S_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: 494 Temperature: 1.100000 Total energy: -118.567836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.567836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.967836 (E_RNA) where: Base-Base interactions energy: -61.318 where: short stacking energy: -27.538 Base-Backbone interact. energy: -0.001 local terms energy: -35.649130 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -6.936 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: -5.895 Dist. restrs. and SS energy: -21.600 (S_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: 494 Temperature: 1.150000 Total energy: -119.165808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.165808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.565808 (E_RNA) where: Base-Base interactions energy: -67.417 where: short stacking energy: -26.076 Base-Backbone interact. energy: -0.550 local terms energy: -29.598829 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -6.287 flat angles C4'-P-C4' energy: -7.502 flat angles P-C4'-P energy: -3.349 tors. eta vs tors. theta energy: -4.500 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -118.500466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.500466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.900466 (E_RNA) where: Base-Base interactions energy: -66.160 where: short stacking energy: -32.426 Base-Backbone interact. energy: -0.001 local terms energy: -30.739148 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -8.534 flat angles P-C4'-P energy: -3.403 tors. eta vs tors. theta energy: -4.255 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -117.861044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.861044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.091648 (E_RNA) where: Base-Base interactions energy: -69.386 where: short stacking energy: -28.152 Base-Backbone interact. energy: -0.003 local terms energy: -32.702603 where: bonds (distance) C4'-P energy: -4.959 bonds (distance) P-C4' energy: -6.618 flat angles C4'-P-C4' energy: -8.428 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: -15.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -113.939581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.939581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.339581 (E_RNA) where: Base-Base interactions energy: -61.558 where: short stacking energy: -27.547 Base-Backbone interact. energy: -1.023 local terms energy: -29.758859 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -7.509 flat angles C4'-P-C4' energy: -5.862 flat angles P-C4'-P energy: -2.267 tors. eta vs tors. theta energy: -7.493 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -100.153269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.153269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.553269 (E_RNA) where: Base-Base interactions energy: -55.013 where: short stacking energy: -13.912 Base-Backbone interact. energy: -0.109 local terms energy: -23.431839 where: bonds (distance) C4'-P energy: -5.666 bonds (distance) P-C4' energy: -6.572 flat angles C4'-P-C4' energy: -4.912 flat angles P-C4'-P energy: -3.726 tors. eta vs tors. theta energy: -2.555 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -125.212760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.212760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.612760 (E_RNA) where: Base-Base interactions energy: -66.928 where: short stacking energy: -25.067 Base-Backbone interact. energy: -0.909 local terms energy: -35.775525 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -6.804 flat angles C4'-P-C4' energy: -7.937 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -6.708 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -123.354142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.354142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.754142 (E_RNA) where: Base-Base interactions energy: -71.076 where: short stacking energy: -30.287 Base-Backbone interact. energy: -0.001 local terms energy: -30.677604 where: bonds (distance) C4'-P energy: -7.989 bonds (distance) P-C4' energy: -5.200 flat angles C4'-P-C4' energy: -5.037 flat angles P-C4'-P energy: -4.253 tors. eta vs tors. theta energy: -8.199 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -126.747327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.747327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.952817 (E_RNA) where: Base-Base interactions energy: -66.664 where: short stacking energy: -30.633 Base-Backbone interact. energy: -0.841 local terms energy: -39.447733 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -6.266 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -8.508 Dist. restrs. and SS energy: -19.795 (S_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: 495 Temperature: 1.050000 Total energy: -125.747566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.747566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.147566 (E_RNA) where: Base-Base interactions energy: -66.025 where: short stacking energy: -30.391 Base-Backbone interact. energy: -0.001 local terms energy: -38.121769 where: bonds (distance) C4'-P energy: -6.623 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -8.688 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.100000 Total energy: -124.808862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.808862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.036026 (E_RNA) where: Base-Base interactions energy: -69.967 where: short stacking energy: -33.154 Base-Backbone interact. energy: -0.448 local terms energy: -34.620287 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -7.727 flat angles P-C4'-P energy: -4.922 tors. eta vs tors. theta energy: -6.221 Dist. restrs. and SS energy: -19.773 (S_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: 495 Temperature: 1.150000 Total energy: -120.856668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.856668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.120591 (E_RNA) where: Base-Base interactions energy: -64.690 where: short stacking energy: -32.251 Base-Backbone interact. energy: -0.000 local terms energy: -36.430120 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -7.162 flat angles C4'-P-C4' energy: -6.511 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -9.531 Dist. restrs. and SS energy: -19.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -118.170652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.170652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.400405 (E_RNA) where: Base-Base interactions energy: -62.941 where: short stacking energy: -30.442 Base-Backbone interact. energy: -1.053 local terms energy: -34.405822 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -7.725 flat angles C4'-P-C4' energy: -7.686 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: -19.770 (S_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: 495 Temperature: 1.250000 Total energy: -104.887602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.887602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.084462 (E_RNA) where: Base-Base interactions energy: -60.843 where: short stacking energy: -27.428 Base-Backbone interact. energy: -0.900 local terms energy: -27.341920 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -5.380 flat angles P-C4'-P energy: -0.557 tors. eta vs tors. theta energy: -4.661 Dist. restrs. and SS energy: -15.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -118.365669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.365669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.765669 (E_RNA) where: Base-Base interactions energy: -68.220 where: short stacking energy: -31.628 Base-Backbone interact. energy: -0.001 local terms energy: -28.545141 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -2.646 flat angles P-C4'-P energy: -1.255 tors. eta vs tors. theta energy: -8.709 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -100.951252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.951252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.266677 (E_RNA) where: Base-Base interactions energy: -59.232 where: short stacking energy: -14.413 Base-Backbone interact. energy: -0.076 local terms energy: -21.958790 where: bonds (distance) C4'-P energy: -3.924 bonds (distance) P-C4' energy: -5.840 flat angles C4'-P-C4' energy: -7.520 flat angles P-C4'-P energy: -5.704 tors. eta vs tors. theta energy: 1.030 Dist. restrs. and SS energy: -19.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -124.942323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.942323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.342323 (E_RNA) where: Base-Base interactions energy: -67.989 where: short stacking energy: -29.002 Base-Backbone interact. energy: -0.633 local terms energy: -34.719605 where: bonds (distance) C4'-P energy: -6.130 bonds (distance) P-C4' energy: -7.860 flat angles C4'-P-C4' energy: -8.303 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -6.386 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -121.701179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.701179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.101179 (E_RNA) where: Base-Base interactions energy: -69.824 where: short stacking energy: -31.565 Base-Backbone interact. energy: -0.000 local terms energy: -30.277123 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -5.798 flat angles C4'-P-C4' energy: -6.428 flat angles P-C4'-P energy: -4.785 tors. eta vs tors. theta energy: -5.210 Dist. restrs. and SS energy: -21.600 (S_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: 496 Temperature: 1.000000 Total energy: -125.018727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.018727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.418727 (E_RNA) where: Base-Base interactions energy: -69.705 where: short stacking energy: -27.308 Base-Backbone interact. energy: -0.002 local terms energy: -33.711789 where: bonds (distance) C4'-P energy: -5.701 bonds (distance) P-C4' energy: -8.097 flat angles C4'-P-C4' energy: -8.709 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -125.422543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.422543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.822543 (E_RNA) where: Base-Base interactions energy: -67.746 where: short stacking energy: -28.409 Base-Backbone interact. energy: -0.185 local terms energy: -35.891792 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -6.149 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -6.831 Dist. restrs. and SS energy: -21.600 (S_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: 496 Temperature: 1.100000 Total energy: -122.991037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.991037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.391037 (E_RNA) where: Base-Base interactions energy: -71.475 where: short stacking energy: -31.212 Base-Backbone interact. energy: -0.354 local terms energy: -29.562101 where: bonds (distance) C4'-P energy: -5.820 bonds (distance) P-C4' energy: -4.784 flat angles C4'-P-C4' energy: -7.053 flat angles P-C4'-P energy: -4.147 tors. eta vs tors. theta energy: -7.759 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -114.102632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.102632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.502632 (E_RNA) where: Base-Base interactions energy: -62.573 where: short stacking energy: -27.993 Base-Backbone interact. energy: -0.152 local terms energy: -29.777229 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -5.895 flat angles P-C4'-P energy: -2.363 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -113.245103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.245103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.149399 (E_RNA) where: Base-Base interactions energy: -64.129 where: short stacking energy: -30.056 Base-Backbone interact. energy: -0.002 local terms energy: -33.018844 where: bonds (distance) C4'-P energy: -5.630 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -8.105 flat angles P-C4'-P energy: -2.952 tors. eta vs tors. theta energy: -8.548 Dist. restrs. and SS energy: -16.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -109.780408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.780408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.180408 (E_RNA) where: Base-Base interactions energy: -62.400 where: short stacking energy: -28.019 Base-Backbone interact. energy: -0.280 local terms energy: -25.500773 where: bonds (distance) C4'-P energy: -3.328 bonds (distance) P-C4' energy: -4.089 flat angles C4'-P-C4' energy: -6.916 flat angles P-C4'-P energy: -4.090 tors. eta vs tors. theta energy: -7.077 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -109.275833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.275833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.512265 (E_RNA) where: Base-Base interactions energy: -57.042 where: short stacking energy: -25.301 Base-Backbone interact. energy: -0.002 local terms energy: -32.468831 where: bonds (distance) C4'-P energy: -7.179 bonds (distance) P-C4' energy: -6.576 flat angles C4'-P-C4' energy: -8.361 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -3.999 Dist. restrs. and SS energy: -19.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -112.399085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.399085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.799085 (E_RNA) where: Base-Base interactions energy: -67.157 where: short stacking energy: -28.412 Base-Backbone interact. energy: -0.157 local terms energy: -23.485651 where: bonds (distance) C4'-P energy: -6.263 bonds (distance) P-C4' energy: -5.941 flat angles C4'-P-C4' energy: -4.862 flat angles P-C4'-P energy: 2.526 tors. eta vs tors. theta energy: -8.945 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -126.809713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.809713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.209713 (E_RNA) where: Base-Base interactions energy: -73.002 where: short stacking energy: -35.537 Base-Backbone interact. energy: -0.001 local terms energy: -32.206691 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.472 flat angles P-C4'-P energy: 0.282 tors. eta vs tors. theta energy: -7.950 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -127.424459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.424459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.824459 (E_RNA) where: Base-Base interactions energy: -70.501 where: short stacking energy: -34.034 Base-Backbone interact. energy: -0.000 local terms energy: -35.322860 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -8.706 flat angles P-C4'-P energy: -2.704 tors. eta vs tors. theta energy: -8.695 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -121.303597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.303597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.703597 (E_RNA) where: Base-Base interactions energy: -65.731 where: short stacking energy: -31.930 Base-Backbone interact. energy: -0.000 local terms energy: -33.972742 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.442 flat angles P-C4'-P energy: -2.790 tors. eta vs tors. theta energy: -7.427 Dist. restrs. and SS energy: -21.600 (S_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: 497 Temperature: 1.050000 Total energy: -125.613681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.613681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.013681 (E_RNA) where: Base-Base interactions energy: -70.712 where: short stacking energy: -27.702 Base-Backbone interact. energy: -0.002 local terms energy: -33.300159 where: bonds (distance) C4'-P energy: -8.665 bonds (distance) P-C4' energy: -6.294 flat angles C4'-P-C4' energy: -7.350 flat angles P-C4'-P energy: -4.822 tors. eta vs tors. theta energy: -6.170 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -121.805496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.805496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.010447 (E_RNA) where: Base-Base interactions energy: -67.981 where: short stacking energy: -29.413 Base-Backbone interact. energy: -0.787 local terms energy: -33.242406 where: bonds (distance) C4'-P energy: -7.203 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -6.446 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: -19.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -124.147991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.147991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.547991 (E_RNA) where: Base-Base interactions energy: -69.546 where: short stacking energy: -33.888 Base-Backbone interact. energy: -0.000 local terms energy: -33.001978 where: bonds (distance) C4'-P energy: -7.049 bonds (distance) P-C4' energy: -7.315 flat angles C4'-P-C4' energy: -6.382 flat angles P-C4'-P energy: -4.441 tors. eta vs tors. theta energy: -7.815 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -115.204233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.204233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.604233 (E_RNA) where: Base-Base interactions energy: -62.314 where: short stacking energy: -23.667 Base-Backbone interact. energy: -0.002 local terms energy: -31.288534 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -6.403 flat angles C4'-P-C4' energy: -7.105 flat angles P-C4'-P energy: -3.157 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -115.604266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.604266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.267529 (E_RNA) where: Base-Base interactions energy: -68.733 where: short stacking energy: -18.243 Base-Backbone interact. energy: -0.095 local terms energy: -27.439355 where: bonds (distance) C4'-P energy: -5.651 bonds (distance) P-C4' energy: -6.496 flat angles C4'-P-C4' energy: -8.018 flat angles P-C4'-P energy: -2.016 tors. eta vs tors. theta energy: -5.258 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: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -114.844377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.844377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.936334 (E_RNA) where: Base-Base interactions energy: -63.610 where: short stacking energy: -30.902 Base-Backbone interact. energy: -0.004 local terms energy: -33.321964 where: bonds (distance) C4'-P energy: -5.427 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.404 flat angles P-C4'-P energy: -4.271 tors. eta vs tors. theta energy: -7.562 Dist. restrs. and SS energy: -17.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -116.311056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.311056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.711056 (E_RNA) where: Base-Base interactions energy: -60.985 where: short stacking energy: -24.455 Base-Backbone interact. energy: -0.850 local terms energy: -32.875229 where: bonds (distance) C4'-P energy: -6.719 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -5.667 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: -6.947 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -128.045238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.045238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.445238 (E_RNA) where: Base-Base interactions energy: -67.231 where: short stacking energy: -28.993 Base-Backbone interact. energy: -0.841 local terms energy: -38.372991 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -9.081 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -7.886 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -127.342636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.342636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.742636 (E_RNA) where: Base-Base interactions energy: -71.531 where: short stacking energy: -31.560 Base-Backbone interact. energy: -0.907 local terms energy: -33.304774 where: bonds (distance) C4'-P energy: -5.668 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.151 flat angles P-C4'-P energy: -2.615 tors. eta vs tors. theta energy: -7.547 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -123.277085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.277085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.496010 (E_RNA) where: Base-Base interactions energy: -68.061 where: short stacking energy: -35.684 Base-Backbone interact. energy: -0.000 local terms energy: -35.435272 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -7.583 flat angles P-C4'-P energy: -4.525 tors. eta vs tors. theta energy: -7.622 Dist. restrs. and SS energy: -19.781 (S_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: 498 Temperature: 1.050000 Total energy: -122.634504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.634504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.034504 (E_RNA) where: Base-Base interactions energy: -68.811 where: short stacking energy: -27.960 Base-Backbone interact. energy: 0.073 local terms energy: -32.295996 where: bonds (distance) C4'-P energy: -7.671 bonds (distance) P-C4' energy: -7.945 flat angles C4'-P-C4' energy: -7.298 flat angles P-C4'-P energy: -4.293 tors. eta vs tors. theta energy: -5.090 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -123.097945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.097945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.497945 (E_RNA) where: Base-Base interactions energy: -67.820 where: short stacking energy: -31.501 Base-Backbone interact. energy: -0.000 local terms energy: -33.677400 where: bonds (distance) C4'-P energy: -7.100 bonds (distance) P-C4' energy: -6.653 flat angles C4'-P-C4' energy: -7.206 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -7.865 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -123.143239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.143239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.926162 (E_RNA) where: Base-Base interactions energy: -69.520 where: short stacking energy: -37.608 Base-Backbone interact. energy: -0.001 local terms energy: -36.405414 where: bonds (distance) C4'-P energy: -6.661 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -8.843 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: -17.217 (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: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -111.178466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.178466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.510832 (E_RNA) where: Base-Base interactions energy: -71.865 where: short stacking energy: -24.900 Base-Backbone interact. energy: -0.151 local terms energy: -21.494107 where: bonds (distance) C4'-P energy: -4.881 bonds (distance) P-C4' energy: -6.339 flat angles C4'-P-C4' energy: -2.420 flat angles P-C4'-P energy: -3.498 tors. eta vs tors. theta energy: -4.356 Dist. restrs. and SS energy: -17.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -104.986931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.986931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.008870 (E_RNA) where: Base-Base interactions energy: -64.759 where: short stacking energy: -18.200 Base-Backbone interact. energy: -0.104 local terms energy: -27.145136 where: bonds (distance) C4'-P energy: -6.453 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -5.925 flat angles P-C4'-P energy: -4.211 tors. eta vs tors. theta energy: -2.176 Dist. restrs. and SS energy: -12.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -119.167636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.167636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.384879 (E_RNA) where: Base-Base interactions energy: -67.875 where: short stacking energy: -27.360 Base-Backbone interact. energy: -0.006 local terms energy: -31.503971 where: bonds (distance) C4'-P energy: -6.400 bonds (distance) P-C4' energy: -5.247 flat angles C4'-P-C4' energy: -7.436 flat angles P-C4'-P energy: -4.982 tors. eta vs tors. theta energy: -7.439 Dist. restrs. and SS energy: -19.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -120.399855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.399855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.799855 (E_RNA) where: Base-Base interactions energy: -69.091 where: short stacking energy: -33.475 Base-Backbone interact. energy: -0.000 local terms energy: -29.709135 where: bonds (distance) C4'-P energy: -7.336 bonds (distance) P-C4' energy: -7.034 flat angles C4'-P-C4' energy: -6.804 flat angles P-C4'-P energy: -1.164 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -129.060356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.060356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.460356 (E_RNA) where: Base-Base interactions energy: -69.337 where: short stacking energy: -30.620 Base-Backbone interact. energy: -0.353 local terms energy: -37.770180 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -7.578 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -124.135508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.135508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.354772 (E_RNA) where: Base-Base interactions energy: -68.993 where: short stacking energy: -30.219 Base-Backbone interact. energy: -0.000 local terms energy: -35.361403 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -5.720 flat angles C4'-P-C4' energy: -7.450 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: -19.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -122.947841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.947841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.347841 (E_RNA) where: Base-Base interactions energy: -70.815 where: short stacking energy: -31.112 Base-Backbone interact. energy: -0.100 local terms energy: -30.432448 where: bonds (distance) C4'-P energy: -7.803 bonds (distance) P-C4' energy: -5.224 flat angles C4'-P-C4' energy: -7.984 flat angles P-C4'-P energy: -0.811 tors. eta vs tors. theta energy: -8.610 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -120.530366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.530366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.742667 (E_RNA) where: Base-Base interactions energy: -65.318 where: short stacking energy: -29.898 Base-Backbone interact. energy: -0.002 local terms energy: -35.423305 where: bonds (distance) C4'-P energy: -7.551 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.572 flat angles P-C4'-P energy: -3.003 tors. eta vs tors. theta energy: -8.399 Dist. restrs. and SS energy: -19.788 (S_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: 1.100000 Total energy: -122.514144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.514144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.914144 (E_RNA) where: Base-Base interactions energy: -68.120 where: short stacking energy: -29.781 Base-Backbone interact. energy: -0.001 local terms energy: -32.793439 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -8.364 flat angles C4'-P-C4' energy: -5.929 flat angles P-C4'-P energy: -4.524 tors. eta vs tors. theta energy: -5.991 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -120.182141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.182141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.582141 (E_RNA) where: Base-Base interactions energy: -66.621 where: short stacking energy: -28.167 Base-Backbone interact. energy: -0.001 local terms energy: -31.960113 where: bonds (distance) C4'-P energy: -4.480 bonds (distance) P-C4' energy: -6.636 flat angles C4'-P-C4' energy: -8.518 flat angles P-C4'-P energy: -3.874 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -119.013688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.013688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.413688 (E_RNA) where: Base-Base interactions energy: -67.849 where: short stacking energy: -23.766 Base-Backbone interact. energy: -1.474 local terms energy: -28.091543 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -6.558 flat angles C4'-P-C4' energy: -5.194 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -2.740 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -120.970070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.970070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.370070 (E_RNA) where: Base-Base interactions energy: -65.509 where: short stacking energy: -30.663 Base-Backbone interact. energy: -0.267 local terms energy: -33.594374 where: bonds (distance) C4'-P energy: -5.966 bonds (distance) P-C4' energy: -5.003 flat angles C4'-P-C4' energy: -8.248 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -8.812 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -110.224729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.224729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.736189 (E_RNA) where: Base-Base interactions energy: -61.030 where: short stacking energy: -29.311 Base-Backbone interact. energy: -0.000 local terms energy: -29.705617 where: bonds (distance) C4'-P energy: -5.491 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.600 flat angles P-C4'-P energy: -1.202 tors. eta vs tors. theta energy: -5.831 Dist. restrs. and SS energy: -19.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -116.157771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.157771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.557771 (E_RNA) where: Base-Base interactions energy: -62.328 where: short stacking energy: -23.498 Base-Backbone interact. energy: 0.025 local terms energy: -32.254083 where: bonds (distance) C4'-P energy: -5.953 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -6.408 flat angles P-C4'-P energy: -3.402 tors. eta vs tors. theta energy: -7.658 Dist. restrs. and SS energy: -21.600 (S_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: -129.001765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.001765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.401765 (E_RNA) where: Base-Base interactions energy: -68.474 where: short stacking energy: -29.067 Base-Backbone interact. energy: -0.615 local terms energy: -38.312691 where: bonds (distance) C4'-P energy: -6.685 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -8.162 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: -21.600 (S_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: 500 Temperature: 0.950000 Total energy: -128.571468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.571468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.971468 (E_RNA) where: Base-Base interactions energy: -72.167 where: short stacking energy: -35.169 Base-Backbone interact. energy: 0.695 local terms energy: -35.499058 where: bonds (distance) C4'-P energy: -6.809 bonds (distance) P-C4' energy: -7.411 flat angles C4'-P-C4' energy: -7.334 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -8.470 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -127.523008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.523008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.923008 (E_RNA) where: Base-Base interactions energy: -70.491 where: short stacking energy: -32.170 Base-Backbone interact. energy: -0.575 local terms energy: -34.857617 where: bonds (distance) C4'-P energy: -6.570 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -7.980 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -6.602 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -121.195756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.195756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.418976 (E_RNA) where: Base-Base interactions energy: -68.274 where: short stacking energy: -23.929 Base-Backbone interact. energy: -0.085 local terms energy: -33.060295 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -3.996 flat angles P-C4'-P energy: -3.895 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: -19.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -122.537622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.537622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.937622 (E_RNA) where: Base-Base interactions energy: -64.267 where: short stacking energy: -29.165 Base-Backbone interact. energy: -0.504 local terms energy: -36.166433 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.969 flat angles P-C4'-P energy: -3.630 tors. eta vs tors. theta energy: -8.139 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -117.677750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.677750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.077750 (E_RNA) where: Base-Base interactions energy: -65.563 where: short stacking energy: -27.520 Base-Backbone interact. energy: -1.162 local terms energy: -29.353112 where: bonds (distance) C4'-P energy: -3.436 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -7.176 flat angles P-C4'-P energy: -2.729 tors. eta vs tors. theta energy: -6.686 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -119.141418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.141418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.541418 (E_RNA) where: Base-Base interactions energy: -66.133 where: short stacking energy: -25.609 Base-Backbone interact. energy: -0.332 local terms energy: -31.076008 where: bonds (distance) C4'-P energy: -4.727 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -8.294 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -4.970 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -116.380913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.380913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.780913 (E_RNA) where: Base-Base interactions energy: -72.759 where: short stacking energy: -19.925 Base-Backbone interact. energy: -0.009 local terms energy: -22.013230 where: bonds (distance) C4'-P energy: -4.859 bonds (distance) P-C4' energy: -3.336 flat angles C4'-P-C4' energy: -6.982 flat angles P-C4'-P energy: -5.143 tors. eta vs tors. theta energy: -1.693 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -121.195689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.195689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.595689 (E_RNA) where: Base-Base interactions energy: -66.996 where: short stacking energy: -31.079 Base-Backbone interact. energy: -0.000 local terms energy: -32.599807 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -6.619 flat angles C4'-P-C4' energy: -7.115 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -6.111 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -111.949889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.949889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.349889 (E_RNA) where: Base-Base interactions energy: -58.990 where: short stacking energy: -28.201 Base-Backbone interact. energy: -0.000 local terms energy: -31.358969 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -7.004 flat angles P-C4'-P energy: -3.456 tors. eta vs tors. theta energy: -6.155 Dist. restrs. and SS energy: -21.600 (S_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: -129.644058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.644058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.044058 (E_RNA) where: Base-Base interactions energy: -72.164 where: short stacking energy: -33.401 Base-Backbone interact. energy: -0.000 local terms energy: -35.880156 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -8.784 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -2.336 tors. eta vs tors. theta energy: -8.883 Dist. restrs. and SS energy: -21.600 (S_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: 501 Temperature: 0.950000 Total energy: -127.953581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.953581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.353581 (E_RNA) where: Base-Base interactions energy: -72.351 where: short stacking energy: -33.440 Base-Backbone interact. energy: -0.001 local terms energy: -34.001411 where: bonds (distance) C4'-P energy: -5.009 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -8.011 flat angles P-C4'-P energy: -3.619 tors. eta vs tors. theta energy: -9.572 Dist. restrs. and SS energy: -21.600 (S_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: 501 Temperature: 1.000000 Total energy: -126.667304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.667304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.067304 (E_RNA) where: Base-Base interactions energy: -69.353 where: short stacking energy: -30.488 Base-Backbone interact. energy: -0.394 local terms energy: -35.320135 where: bonds (distance) C4'-P energy: -6.648 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -9.125 flat angles P-C4'-P energy: -5.111 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -121.884765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.884765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.121708 (E_RNA) where: Base-Base interactions energy: -64.679 where: short stacking energy: -25.862 Base-Backbone interact. energy: -1.054 local terms energy: -36.388581 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -8.330 flat angles C4'-P-C4' energy: -8.397 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -4.763 Dist. restrs. and SS energy: -19.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -129.095618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.095618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.495618 (E_RNA) where: Base-Base interactions energy: -71.772 where: short stacking energy: -33.196 Base-Backbone interact. energy: -0.907 local terms energy: -34.815933 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.840 flat angles C4'-P-C4' energy: -7.014 flat angles P-C4'-P energy: -5.590 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -116.300454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.300454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.700454 (E_RNA) where: Base-Base interactions energy: -67.924 where: short stacking energy: -26.967 Base-Backbone interact. energy: -0.019 local terms energy: -26.757615 where: bonds (distance) C4'-P energy: -4.380 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -6.983 flat angles P-C4'-P energy: -0.806 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -117.408370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.408370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.808370 (E_RNA) where: Base-Base interactions energy: -61.901 where: short stacking energy: -28.862 Base-Backbone interact. energy: -1.211 local terms energy: -32.697012 where: bonds (distance) C4'-P energy: -4.666 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -6.888 flat angles P-C4'-P energy: -5.373 tors. eta vs tors. theta energy: -7.373 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -119.455962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.455962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.855962 (E_RNA) where: Base-Base interactions energy: -67.058 where: short stacking energy: -30.604 Base-Backbone interact. energy: -0.001 local terms energy: -30.797032 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -5.643 flat angles C4'-P-C4' energy: -4.107 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -7.414 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -109.306216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.306216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.632908 (E_RNA) where: Base-Base interactions energy: -61.618 where: short stacking energy: -30.520 Base-Backbone interact. energy: -0.008 local terms energy: -30.007250 where: bonds (distance) C4'-P energy: -6.405 bonds (distance) P-C4' energy: -4.205 flat angles C4'-P-C4' energy: -9.225 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: -4.913 Dist. restrs. and SS energy: -17.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -115.396604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.396604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.632408 (E_RNA) where: Base-Base interactions energy: -65.372 where: short stacking energy: -28.959 Base-Backbone interact. energy: -0.000 local terms energy: -32.260077 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -5.853 flat angles P-C4'-P energy: -4.431 tors. eta vs tors. theta energy: -7.414 Dist. restrs. and SS energy: -17.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 5637023 moves confirmed later: 6374599 all moves confirmed: 12011622 percent of confirmed moves: 1.501453 current total energy: -98.791280 recalc. total energy: -98.791280 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 5323415 moves confirmed later: 5955276 all moves confirmed: 11278691 percent of confirmed moves: 1.409836 current total energy: -103.121617 recalc. total energy: -103.121617 replica 4 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 5515153 moves confirmed later: 6212804 all moves confirmed: 11727957 percent of confirmed moves: 1.465995 current total energy: -108.800873 recalc. total energy: -108.800873 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 5467641 moves confirmed later: 6148658 all moves confirmed: 11616299 percent of confirmed moves: 1.452037 current total energy: -109.583625 recalc. total energy: -109.583625 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 5522515 moves confirmed later: 6240953 all moves confirmed: 11763468 percent of confirmed moves: 1.470433 current total energy: -93.288742 recalc. total energy: -93.288742 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 5469969 moves confirmed later: 6165680 all moves confirmed: 11635649 percent of confirmed moves: 1.454456 current total energy: -103.029039 recalc. total energy: -103.029039 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 5364960 moves confirmed later: 6011848 all moves confirmed: 11376808 percent of confirmed moves: 1.422101 current total energy: -89.258608 recalc. total energy: -89.258608 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 5429467 moves confirmed later: 6113243 all moves confirmed: 11542710 percent of confirmed moves: 1.442839 current total energy: -102.978288 recalc. total energy: -102.978288 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 5480897 moves confirmed later: 6182764 all moves confirmed: 11663661 percent of confirmed moves: 1.457958 current total energy: -76.540375 recalc. total energy: -76.540375 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 5609540 moves confirmed later: 6346990 all moves confirmed: 11956530 percent of confirmed moves: 1.494566 current total energy: -92.835379 recalc. total energy: -92.835379 out arg RESULTS//1/random_loop-ff5e1a50_01 Time of doing 8000000 iterations: 839.798 seconds